=== This is the CP2K Performance-Test ===


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 GIT Revision: 4dc27d601c3e5b0826783d31464cb7b82f8cb647


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
#              COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
#              SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (31.05.2023)
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2022.11.001
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.0
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.2
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.4.3
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.5
HDF5_VER       := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

CC             := cc
CXX            := CC
OFFLOAD_CC     := nvcc
FC             := ftn
LD             := ftn
AR             := ar -r

# cc, CC, and ftn include already the proper -march flag
CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g

DFLAGS         := -D__parallel
DFLAGS         += -D__SCALAPACK
DFLAGS         += -D__FFTW3
DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))

INSTALL_PATH   := $(PWD)/tools/toolchain/install

ifeq ($(DO_CHECKS), yes)
   DFLAGS         += -D__CHECK_DIAG
endif

ifeq ($(USE_ACC), yes)
   DFLAGS         += -D__DBCSR_ACC
   DFLAGS         += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
   DFLAGS         += -D__NO_OFFLOAD_PW
endif

ifneq ($(USE_PLUMED),)
   USE_PLUMED     := $(strip $(USE_PLUMED))
   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
   DFLAGS         += -D__PLUMED2
   USE_GSL        := 2.7
   LIBS           += $(PLUMED_LIB)/libplumed.a
endif

ifneq ($(USE_ELPA),)
   USE_ELPA       := $(strip $(USE_ELPA))
   TARGET         := nvidia
   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
   DFLAGS         += -D__ELPA
   ifeq ($(TARGET), nvidia)
      DFLAGS         += -D__ELPA_NVIDIA_GPU
   endif
   LIBS           += $(ELPA_LIB)/libelpa.a
endif

ifneq ($(USE_QUIP),)
   USE_QUIP       := $(strip $(USE_QUIP))
   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
   CFLAGS         += -I$(QUIP_INC)
   DFLAGS         += -D__QUIP
   LIBS           += $(QUIP_LIB)/libquip_core.a
   LIBS           += $(QUIP_LIB)/libatoms.a
   LIBS           += $(QUIP_LIB)/libFoX_sax.a
   LIBS           += $(QUIP_LIB)/libFoX_common.a
   LIBS           += $(QUIP_LIB)/libFoX_utils.a
   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
endif

ifneq ($(USE_LIBPEXSI),)
   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
   SCOTCH_VER     := $(strip $(SCOTCH_VER))
   SUPERLU_VER    := $(strip $(SUPERLU_VER))
   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
   DFLAGS         += -D__LIBPEXSI
   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
   LIBS           += $(SCOTCH_LIB)/libptscotch.a
   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
   LIBS           += $(SCOTCH_LIB)/libscotch.a
endif

ifneq ($(USE_LIBVORI),)
   USE_LIBVORI    := $(strip $(USE_LIBVORI))
   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
   DFLAGS         += -D__LIBVORI
   LIBS           += $(LIBVORI_LIB)/libvori.a
endif

ifneq ($(USE_LIBXC),)
   USE_LIBXC      := $(strip $(USE_LIBXC))
   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
   CFLAGS         += -I$(LIBXC_INC)
   DFLAGS         += -D__LIBXC
   LIBS           += $(LIBXC_LIB)/libxcf03.a
   LIBS           += $(LIBXC_LIB)/libxc.a
endif

ifneq ($(USE_LIBINT),)
   USE_LIBINT     := $(strip $(USE_LIBINT))
   LMAX           := $(strip $(LMAX))
   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
   CFLAGS         += -I$(LIBINT_INC)
   DFLAGS         += -D__LIBINT
   LIBS           += $(LIBINT_LIB)/libint2.a
endif

ifneq ($(USE_SPGLIB),)
   USE_SPGLIB     := $(strip $(USE_SPGLIB))
   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
   CFLAGS         += -I$(SPGLIB_INC)
   DFLAGS         += -D__SPGLIB
   LIBS           += $(SPGLIB_LIB)/libsymspg.a
endif

ifneq ($(USE_LIBXSMM),)
   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
   CFLAGS         += -I$(LIBXSMM_INC)
   DFLAGS         += -D__LIBXSMM
   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
endif

ifneq ($(USE_SIRIUS),)
   USE_SIRIUS     := $(strip $(USE_SIRIUS))
   HDF5_VER       := $(strip $(HDF5_VER))
   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
   SPFFT_VER      := $(strip $(SPFFT_VER))
   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
   SPLA_VER       := $(strip $(SPLA_VER))
   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
   ifeq ($(USE_ACC), yes)
      DFLAGS         += -D__OFFLOAD_GEMM
      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
   else
      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
   endif
   CFLAGS         += -I$(LIBVDWXC_INC)
   CFLAGS         += -I$(SPFFT_INC)
   CFLAGS         += -I$(SPLA_INC)
   CFLAGS         += -I$(SIRIUS_INC)
   DFLAGS         += -D__HDF5
   DFLAGS         += -D__LIBVDWXC
   DFLAGS         += -D__SPFFT
   DFLAGS         += -D__SPLA
   DFLAGS         += -D__SIRIUS
   LIBS           += $(SIRIUS_LIB)/libsirius.a
   LIBS           += $(SPLA_LIB)/libspla.a
   LIBS           += $(SPFFT_LIB)/libspfft.a
   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
   LIBS           += $(HDF5_LIB)/libhdf5.a
endif

ifneq ($(USE_COSMA),)
   USE_COSMA      := $(strip $(USE_COSMA))
   ifeq ($(USE_ACC), yes)
      USE_COSMA      := $(USE_COSMA)-cuda
   endif
   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
   CFLAGS         += -I$(COSMA_INC)
   DFLAGS         += -D__COSMA
   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
   LIBS           += $(COSMA_LIB)/libcosma.a
   LIBS           += $(COSMA_LIB)/libcosta.a
   LIBS           += $(COSMA_LIB)/libTiled-MM.a
endif

ifneq ($(USE_GSL),)
   USE_GSL        := $(strip $(USE_GSL))
   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
   CFLAGS         += -I$(GSL_INC)
   DFLAGS         += -D__GSL
   LIBS           += $(GSL_LIB)/libgsl.a
endif

CFLAGS         += $(DFLAGS)

CXXFLAGS       := $(CFLAGS) -std=c++11

OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11

FCFLAGS        := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
   FCFLAGS        += -fallow-argument-mismatch
endif
FCFLAGS        += -fbacktrace
FCFLAGS        += -ffree-form
FCFLAGS        += -ffree-line-length-none
FCFLAGS        += -fno-omit-frame-pointer
FCFLAGS        += -std=f2008

ifneq ($(CUDA_HOME),)
   CUDA_LIB       := $(CUDA_HOME)/lib64
   LDFLAGS        := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
   LDFLAGS        := $(FCFLAGS)
endif

LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS           += -lz -ldl -lpthread -lstdc++

# End
############### END ARCHITECTURE FILE ################


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/01
 job id: 46923421
 --- Point ---
 name: 10
 plot: h2o_32_ri_rpa_mp2
 regex: Total RI-RPA Time= 
 label: RI-RPA (8n/2r/6t)
 --- Point ---
 name: 11
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-RPA (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/02
 job id: 46923424
 --- Point ---
 name: 20
 plot: h2o_32_ri_rpa_mp2
 regex: Total MP2 Time= 
 label: RI-MP2 (8n/6r/2t)
 --- Point ---
 name: 21
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-MP2 (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/03
 job id: 46923425
 --- Point ---
 name: 100
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 101
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/04
 job id: 46923428
 --- Point ---
 name: 102
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 103
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/05
 job id: 46923431
 --- Point ---
 name: 104
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 105
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/06
 job id: 46923434
 --- Point ---
 name: 106
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 107
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/07
 job id: 46923435
 --- Point ---
 name: 108
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 109
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/08
 job id: 46923436
 --- Point ---
 name: 110
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 111
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/09
 job id: 46923437
 --- Point ---
 name: 200
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 201
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/10
 job id: 46923438
 --- Point ---
 name: 202
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 203
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/11
 job id: 46923440
 --- Point ---
 name: 204
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 205
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/12
 job id: 46923442
 --- Point ---
 name: 206
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 207
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/13
 job id: 46923445
 --- Point ---
 name: 208
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 209
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/14
 job id: 46923448
 --- Point ---
 name: 210
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 211
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/15
 job id: 46923452
 --- Point ---
 name: 400
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 401
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/16
 job id: 46923454
 --- Point ---
 name: 402
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 403
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/17
 job id: 46923456
 --- Point ---
 name: 404
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 405
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/18
 job id: 46923459
 --- Point ---
 name: 406
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 407
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/19
 job id: 46923462
 --- Point ---
 name: 408
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 409
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/20
 job id: 46923464
 --- Point ---
 name: 410
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 411
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/21
 job id: 46923465
 --- Point ---
 name: 500
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 501
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/22
 job id: 46923466
 --- Point ---
 name: 502
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 503
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/23
 job id: 46923467
 --- Point ---
 name: 504
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 505
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/24
 job id: 46923468
 --- Point ---
 name: 506
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 507
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/25
 job id: 46923469
 --- Point ---
 name: 508
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 509
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/26
 job id: 46923470
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/27
 job id: 46923471
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (64n/12r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (64n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


===== PLOTS (description) =====
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/01/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                1                     12.
 MP_Allreduce           19                     21.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.039  137.407  137.408
 farming_run                          1  2.0  136.872  136.874  137.355  137.358
 -------------------------------------------------------------------------------


 @@@@@@@@@@ Run number: 2 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32              4194304       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            154140672       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            159645696       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            208732160       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            212860928       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            212860928       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            227352576       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         896801644032       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         928925089792       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         928925089792       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         962100985856       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693169221632       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753639550976       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.164741E+12       0.0%      0.0%    100.0%
 flops max/rank                    447.801317E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249492158       0.0%      0.0%    100.0%
 number of processed stacks                164328       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1518.3
 marketing flops                     7.165779E+12
 -------------------------------------------------------------------------------
 # multiplications                           1160
 max memory usage/rank               1.464877E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1103589.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.047    0.065  116.291  116.291
 qs_energies                          1  2.0    0.000    0.000  116.032  116.033
 mp2_main                             1  3.0    0.000    0.000  113.661  113.662
 mp2_gpw_main                         1  4.0    0.019    0.025  112.578  112.579
 mp2_ri_gpw_compute_in                1  5.0    0.171    0.172   93.052   93.477
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   55.557   55.983
 mp2_eri_3c_integrate_gpw           272  7.0    0.153    0.167   41.875   47.240
 get_2c_integrals                     1  6.0    0.008    0.009   36.800   37.324
 integrate_v_rspace                 273  8.0    0.436    0.449   25.239   30.344
 pw_transfer                       6555 10.6    0.378    0.385   27.453   27.971
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.047   26.144   26.664
 grid_integrate_task_list           273  9.0   21.018   26.620   21.018   26.620
 fft_wrap_pw1pw2_100               2178 12.4    1.159    1.266   23.646   24.167
 rpa_ri_compute_en                    1  5.0    0.019    0.020   19.415   19.760
 compute_2c_integrals                 1  7.0    0.002    0.002   19.294   19.295
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.004   18.800   18.885
 mp2_eri_2c_integrate_gpw             1  9.0    2.390    2.432   18.797   18.884
 cp_fm_cholesky_decompose            12  8.2   17.434   17.951   17.434   17.951
 cholesky_decomp                      1  7.0    0.000    0.000   16.343   16.862
 fft3d_s                           5443 13.4   16.200   16.664   16.221   16.685
 ao_to_mo_and_store_B_mult_1        272  7.0   10.852   15.562   10.852   15.562
 calculate_wavefunction             272  8.0    5.408    5.565   12.569   13.151
 rpa_num_int                          1  6.0    0.000    0.000   10.596   10.606
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.582   10.585
 calc_mat_Q                           8  8.0    0.000    0.000    9.461    9.549
 contract_S_to_Q                      8  9.0    0.000    0.000    8.881    8.966
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.467    8.566
 parallel_gemm_fm_cosma              14 10.1    8.467    8.566    8.467    8.566
 calc_potential_gpw                 544  9.5    0.005    0.006    8.252    8.544
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.168    8.387
 potential_pw2rs                    545 10.0    0.108    0.109    7.680    8.317
 create_integ_mat                     1  6.0    0.014    0.027    8.300    8.310
 collocate_single_gaussian          272 10.0    0.040    0.042    7.424    7.633
 array2fm                             1  7.0    0.000    0.000    6.834    7.316
 pw_scatter_s                      2720 13.7    4.456    4.673    4.456    4.673
 pw_gather_s                       2722 13.2    3.903    4.329    3.903    4.329
 array2fm_buffer_send                 1  8.0    2.922    3.167    2.922    3.167
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.579108, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2812.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/02/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                1                     12.
 MP_Allreduce           19                     21.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.029    0.037  396.992  396.993
 farming_run                          1  2.0  396.182  396.187  396.949  396.953
 -------------------------------------------------------------------------------


 @@@@@@@@@@ Run number: 2 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.232040E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              743                 386399.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77               21616078.
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.030  208.867  208.867
 qs_energies                          1  2.0    0.000    0.001  208.644  208.651
 scf_env_do_scf                       1  3.0    0.000    0.000  105.955  105.955
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  105.011  105.018
 rebuild_ks_matrix                    4  6.0    0.000    0.000  105.009  105.017
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.064  105.009  105.017
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.606  104.610
 integrate_four_center                4  9.0    0.143    0.454  104.605  104.609
 mp2_main                             1  3.0    0.000    0.004  102.394  102.401
 mp2_gpw_main                         1  4.0    0.032    0.045  101.542  101.550
 integrate_four_center_main           4 10.0    0.099    0.538   96.552   98.833
 integrate_four_center_bin          265 11.0   96.453   98.745   96.453   98.745
 init_scf_loop                        1  4.0    0.000    0.000   91.657   91.657
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.068   74.915   75.857
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.003   54.468   55.410
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.162   42.214   47.248
 integrate_v_rspace                  95  8.0    0.398    0.572   28.617   33.464
 pw_transfer                       2240 10.6    0.143    0.168   29.983   30.515
 ao_to_mo_and_store_B_mult_1         91  7.0   10.573   29.566   10.573   29.566
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.021   28.984   29.532
 grid_integrate_task_list            95  9.0   23.892   28.954   23.892   28.954
 mp2_ri_gpw_compute_en                1  5.0    0.056    0.067   26.463   28.090
 fft_wrap_pw1pw2_100                730 12.4    1.297    1.468   26.682   27.215
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.841    1.892   24.865   24.875
 get_2c_integrals                     1  6.0    0.001    0.006   20.349   20.382
 compute_2c_integrals                 1  7.0    0.003    0.004   19.329   19.332
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   18.938   19.190
 mp2_eri_2c_integrate_gpw             1  9.0    1.733    1.869   18.937   19.189
 fft3d_s                           1823 13.4   18.462   18.908   18.475   18.921
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.295   14.295
 calculate_wavefunction              91  8.0    2.008    2.045    9.728    9.947
 potential_pw2rs                    186 10.0    0.034    0.035    8.688    9.206
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.558    0.582    8.697    9.103
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.283    8.664
 local_gemm                         172  8.0    8.139    8.543    8.139    8.543
 mp2_ri_gpw_compute_en_comm          22  7.0    0.498    0.513    7.930    8.253
 calc_potential_gpw                 182  9.5    0.002    0.002    7.917    8.176
 collocate_single_gaussian           91 10.0    0.017    0.023    7.929    8.171
 mp2_ri_gpw_compute_en_ener         172  7.0    6.353    6.419    6.353    6.419
 mp_sendrecv_dm3                   2068  8.0    5.967    6.318    5.967    6.318
 pw_gather_s                        912 13.2    4.907    5.456    4.907    5.456
 mp_sync                             37 10.5    2.735    4.747    2.735    4.747
 pw_scatter_s                       910 13.7    3.917    4.475    3.917    4.475
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.531324, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/03/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             451.547136E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62385.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.040   59.068   59.070
 qs_mol_dyn_low                       1  2.0    0.003    0.004   58.754   58.763
 qs_forces                           11  3.9    0.002    0.003   58.675   58.681
 qs_energies                         11  4.9    0.002    0.007   56.923   56.934
 scf_env_do_scf                      11  5.9    0.001    0.002   49.893   49.893
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   46.857   46.859
 qs_scf_new_mos                     108  7.5    0.000    0.001   33.023   33.285
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   33.022   33.285
 dbcsr_multiply_generic            2286 12.5    0.094    0.099   31.915   32.318
 ot_scf_mini                        108  9.5    0.002    0.005   31.440   31.603
 velocity_verlet                     10  3.0    0.001    0.002   27.925   27.926
 multiply_cannon                   2286 13.5    0.184    0.196   25.069   26.472
 multiply_cannon_loop              2286 14.5    1.433    1.504   23.711   25.157
 ot_mini                            108 10.5    0.001    0.001   17.794   18.038
 qs_ot_get_derivative               108 11.5    0.001    0.001   14.938   15.119
 mp_waitall_1                    245248 16.5    7.795   13.679    7.795   13.679
 multiply_cannon_metrocomm3       54864 15.5    0.070    0.075    4.649   11.760
 multiply_cannon_multrec          54864 15.5    4.481    6.971    7.868   11.360
 rebuild_ks_matrix                  119  8.3    0.000    0.000   10.139   10.258
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.012   10.138   10.258
 qs_ot_get_p                        119 10.4    0.001    0.001    9.206    9.443
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.949    9.060
 multiply_cannon_sync_h2d         54864 15.5    6.122    6.660    6.122    6.660
 qs_rho_update_rho_low              119  7.7    0.000    0.001    6.358    6.419
 calculate_rho_elec                 119  8.7    0.012    0.017    6.358    6.418
 sum_up_and_integrate               119 10.3    0.012    0.014    6.347    6.356
 integrate_v_rspace                 119 11.3    0.002    0.003    6.336    6.346
 qs_ot_p2m_diag                      50 11.0    0.004    0.007    6.187    6.223
 init_scf_run                        11  5.9    0.000    0.001    5.541    5.541
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.540    5.541
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    5.453    5.454
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    4.916    5.353
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    4.998    5.090
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.926    4.928
 mp_sum_l                          7287 12.8    3.187    4.920    3.187    4.920
 cp_fm_redistribute_end              50 14.0    2.498    4.847    2.522    4.855
 rs_pw_transfer                     974 11.9    0.011    0.012    4.625    4.765
 cp_fm_diag_elpa_base                50 14.0    2.317    4.664    2.327    4.681
 dbcsr_mm_accdrv_process          76910 16.1    1.027    1.650    3.310    4.621
 density_rs2pw                      119  9.7    0.004    0.005    4.105    4.216
 pw_transfer                       1439 11.6    0.052    0.059    3.679    3.815
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    3.603    3.743
 potential_pw2rs                    119 12.3    0.004    0.004    3.471    3.531
 make_m2s                          4572 13.5    0.054    0.056    3.372    3.502
 make_images                       4572 14.5    0.134    0.139    3.288    3.419
 fft3d_ps                          1201 14.6    0.382    0.499    3.257    3.402
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.996    3.193
 apply_single                       119 13.6    0.000    0.000    2.996    3.193
 calculate_dm_sparse                119  9.5    0.000    0.001    2.980    3.117
 init_scf_loop                       11  6.9    0.001    0.005    2.991    2.998
 fft_wrap_pw1pw2_140                487 13.2    0.174    0.196    2.794    2.934
 jit_kernel_multiply                 13 15.8    2.226    2.900    2.226    2.900
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.807    2.809
 ot_diis_step                       108 11.5    0.006    0.006    2.705    2.706
 wfi_extrapolate                     11  7.9    0.001    0.001    2.635    2.635
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.568    2.571
 mp_alltoall_d11v                  2130 13.8    2.212    2.412    2.212    2.412
 mp_alltoall_z22v                  1201 16.6    2.143    2.246    2.143    2.246
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.154    2.195
 make_images_sizes                 4572 15.5    0.004    0.004    1.760    2.170
 mp_alltoall_i44                   4572 16.5    1.756    2.165    1.756    2.165
 acc_transpose_blocks             54864 15.5    0.208    0.227    1.693    2.151
 grid_integrate_task_list           119 12.3    2.020    2.149    2.020    2.149
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.110    2.141
 multiply_cannon_metrocomm1       54864 15.5    0.054    0.059    1.208    2.088
 mp_sum_d                          4135 12.0    1.106    1.707    1.106    1.707
 prepare_preconditioner              11  7.9    0.000    0.001    1.662    1.689
 make_preconditioner                 11  8.9    0.000    0.002    1.662    1.689
 mp_waitany                       12084 13.8    1.491    1.640    1.491    1.640
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.612    1.624
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.557    1.593
 grid_collocate_task_list           119  9.7    1.378    1.452    1.378    1.452
 yz_to_x                            249 15.8    0.019    0.028    1.330    1.426
 make_images_data                  4572 15.5    0.038    0.043    0.948    1.385
 mp_allgather_i34                  2286 14.5    0.887    1.351    0.887    1.351
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.247    1.259
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=59.070000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=1.052349
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/04/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     57.173320E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3066240       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      47.9
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             486.486016E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62664.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060                1032414.
 MP_SendRecv         16779                  37093.
 MP_ISendRecv        16779                  37093.
 MP_Wait             23539
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.053    0.094   54.520   54.529
 qs_mol_dyn_low                       1  2.0    0.003    0.005   54.097   54.110
 qs_forces                           11  3.9    0.003    0.005   54.026   54.031
 qs_energies                         11  4.9    0.003    0.010   52.013   52.025
 scf_env_do_scf                      11  5.9    0.001    0.006   45.410   45.410
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.008   40.998   40.999
 qs_scf_new_mos                     108  7.5    0.001    0.001   27.239   27.477
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   27.239   27.477
 dbcsr_multiply_generic            2286 12.5    0.105    0.116   26.103   27.012
 ot_scf_mini                        108  9.5    0.003    0.004   26.127   26.302
 velocity_verlet                     10  3.0    0.001    0.002   25.995   25.997
 multiply_cannon                   2286 13.5    0.209    0.217   18.177   20.999
 multiply_cannon_loop              2286 14.5    0.898    0.968   16.412   19.190
 ot_mini                            108 10.5    0.001    0.001   15.350   15.622
 mp_waitall_1                    200699 16.5    9.004   14.348    9.004   14.348
 qs_ot_get_derivative               108 11.5    0.001    0.001   12.396   12.578
 multiply_cannon_metrocomm3       27432 15.5    0.067    0.069    5.249   10.764
 rebuild_ks_matrix                  119  8.3    0.000    0.000    9.934   10.213
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.015    9.934   10.213
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.862    9.120
 multiply_cannon_multrec          27432 15.5    1.887    4.100    5.983    8.779
 qs_ot_get_p                        119 10.4    0.001    0.003    7.291    7.529
 sum_up_and_integrate               119 10.3    0.024    0.027    6.550    6.571
 integrate_v_rspace                 119 11.3    0.002    0.003    6.525    6.544
 qs_rho_update_rho_low              119  7.7    0.001    0.001    6.336    6.376
 calculate_rho_elec                 119  8.7    0.021    0.024    6.335    6.375
 rs_pw_transfer                     974 11.9    0.010    0.011    5.862    6.309
 dbcsr_mm_accdrv_process          47894 16.0    3.167    5.544    4.029    5.903
 mp_sum_l                          7287 12.8    3.376    5.563    3.376    5.563
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    4.546    5.407
 init_scf_run                        11  5.9    0.000    0.001    5.095    5.095
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.095    5.095
 density_rs2pw                      119  9.7    0.004    0.009    4.456    4.859
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    4.809    4.833
 make_m2s                          4572 13.5    0.053    0.056    4.119    4.594
 make_images                       4572 14.5    0.201    0.235    4.029    4.501
 init_scf_loop                       11  6.9    0.000    0.003    4.342    4.347
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.274    4.315
 apply_single                       119 13.6    0.000    0.000    3.274    4.315
 cp_dbcsr_syevd                      50 12.0    0.003    0.007    4.268    4.269
 potential_pw2rs                    119 12.3    0.006    0.006    4.059    4.109
 cp_fm_diag_elpa                     50 13.0    0.000    0.001    3.457    3.461
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    3.318    3.415
 pw_transfer                       1439 11.6    0.066    0.069    3.293    3.382
 cp_fm_redistribute_end              50 14.0    1.728    3.353    1.745    3.362
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.009    3.200    3.292
 cp_fm_diag_elpa_base                50 14.0    1.558    3.154    1.598    3.224
 prepare_preconditioner              11  7.9    0.000    0.000    3.055    3.082
 make_preconditioner                 11  8.9    0.000    0.002    3.055    3.082
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.919    2.981
 fft3d_ps                          1201 14.6    0.531    0.596    2.754    2.836
 ot_diis_step                       108 11.5    0.011    0.011    2.802    2.803
 multiply_cannon_sync_h2d         27432 15.5    2.008    2.737    2.008    2.737
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.729    2.732
 make_images_data                  4572 15.5    0.045    0.052    1.695    2.689
 calculate_dm_sparse                119  9.5    0.000    0.001    2.473    2.581
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.362    2.366
 mp_alltoall_d11v                  2130 13.8    2.131    2.357    2.131    2.357
 hybrid_alltoall_any               4725 16.4    0.051    0.113    1.458    2.257
 wfi_extrapolate                     11  7.9    0.001    0.001    2.239    2.240
 mp_allgather_i34                  2286 14.5    1.203    2.203    1.203    2.203
 make_images_sizes                 4572 15.5    0.005    0.005    1.611    2.125
 mp_alltoall_i44                   4572 16.5    1.607    2.121    1.607    2.121
 grid_integrate_task_list           119 12.3    1.859    1.996    1.859    1.996
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.861    1.944
 fft_wrap_pw1pw2_140                487 13.2    0.200    0.213    1.860    1.939
 mp_sendrecv_dv                   16779 12.7    1.858    1.901    1.858    1.901
 jit_kernel_multiply                  9 16.1    0.809    1.862    0.809    1.862
 mp_alltoall_z22v                  1201 16.6    1.595    1.732    1.595    1.732
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.641    1.705
 mp_sum_d                          4135 12.0    1.048    1.643    1.048    1.643
 cp_fm_cholesky_invert               11 10.9    1.598    1.611    1.598    1.611
 acc_transpose_blocks             27432 15.5    0.107    0.112    1.242    1.551
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.526    1.544
 rs_pw_transfer_PW2RS_50            119 14.3    0.584    0.601    1.410    1.514
 dbcsr_complete_redistribute        329 12.2    0.082    0.115    1.368    1.466
 grid_collocate_task_list           119  9.7    1.287    1.417    1.287    1.417
 rs_pw_transfer_RS2PW_50            119 11.7    0.268    0.286    1.185    1.262
 copy_dbcsr_to_fm                   153 11.3    0.002    0.003    1.090    1.198
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.140    1.163
 dbcsr_dot_sd                      1205 11.9    0.071    0.087    0.711    1.145
 mp_waitany                        5720 13.7    0.729    1.135    0.729    1.135
 arnoldi_extremal                   119 11.4    0.002    0.003    1.036    1.128
 arnoldi_normal_ev                  119 12.4    0.003    0.007    1.034    1.126
 multiply_cannon_metrocomm1       27432 15.5    0.030    0.034    0.452    1.116
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=54.529000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.636364, yerr=1.553455
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/05/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             521.269248E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63497.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                 917470.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.035    0.042   46.712   46.713
 qs_mol_dyn_low                       1  2.0    0.004    0.016   46.410   46.420
 qs_forces                           11  3.9    0.007    0.010   46.341   46.343
 qs_energies                         11  4.9    0.002    0.005   44.373   44.386
 scf_env_do_scf                      11  5.9    0.000    0.001   38.534   38.534
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   33.864   33.864
 velocity_verlet                     10  3.0    0.001    0.001   23.144   23.146
 qs_scf_new_mos                     108  7.5    0.001    0.001   21.734   21.759
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   21.733   21.758
 dbcsr_multiply_generic            2286 12.5    0.101    0.102   20.858   21.197
 ot_scf_mini                        108  9.5    0.002    0.002   20.764   20.786
 multiply_cannon                   2286 13.5    0.196    0.204   14.852   15.973
 multiply_cannon_loop              2286 14.5    0.639    0.670   13.521   14.583
 ot_mini                            108 10.5    0.001    0.001   11.886   11.955
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.897    9.925
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.870    8.989
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    8.869    8.988
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.861    7.966
 mp_waitall_1                    158411 16.6    6.130    7.578    6.130    7.578
 multiply_cannon_multrec          18288 15.5    1.859    2.729    6.790    6.976
 qs_ot_get_p                        119 10.4    0.001    0.001    6.044    6.151
 sum_up_and_integrate               119 10.3    0.030    0.031    6.110    6.114
 integrate_v_rspace                 119 11.3    0.003    0.003    6.080    6.085
 dbcsr_mm_accdrv_process          38222 16.0    4.166    5.625    4.852    5.684
 qs_rho_update_rho_low              119  7.7    0.001    0.001    5.600    5.621
 calculate_rho_elec                 119  8.7    0.031    0.031    5.600    5.620
 rs_pw_transfer                     974 11.9    0.009    0.010    5.257    5.480
 init_scf_loop                       11  6.9    0.000    0.002    4.628    4.629
 init_scf_run                        11  5.9    0.000    0.001    4.443    4.444
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.443    4.443
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.705    4.333
 density_rs2pw                      119  9.7    0.004    0.004    3.937    4.181
 multiply_cannon_metrocomm3       18288 15.5    0.044    0.045    2.527    4.023
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    3.934    3.941
 potential_pw2rs                    119 12.3    0.007    0.009    3.633    3.658
 make_m2s                          4572 13.5    0.045    0.045    3.318    3.581
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    3.564    3.565
 make_images                       4572 14.5    0.193    0.206    3.231    3.495
 prepare_preconditioner              11  7.9    0.000    0.001    3.456    3.463
 make_preconditioner                 11  8.9    0.000    0.000    3.456    3.463
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.242    3.344
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    3.017    3.025
 cp_fm_diag_elpa_base                50 14.0    2.979    3.000    3.014    3.022
 mp_sum_l                          7287 12.8    2.306    2.995    2.306    2.995
 pw_transfer                       1439 11.6    0.066    0.070    2.916    2.951
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.009    2.823    2.858
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.278    2.678
 apply_single                       119 13.6    0.000    0.000    2.278    2.677
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.485    2.504
 calculate_first_density_matrix       1  7.0    0.002    0.013    2.474    2.474
 fft3d_ps                          1201 14.6    0.537    0.556    2.315    2.352
 calculate_dm_sparse                119  9.5    0.000    0.000    2.190    2.223
 grid_integrate_task_list           119 12.3    1.839    1.974    1.839    1.974
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.965    1.968
 jit_kernel_multiply                 10 16.1    0.633    1.967    0.633    1.967
 make_images_data                  4572 15.5    0.045    0.049    1.541    1.956
 wfi_extrapolate                     11  7.9    0.001    0.001    1.887    1.887
 ot_diis_step                       108 11.5    0.011    0.012    1.879    1.880
 fft_wrap_pw1pw2_140                487 13.2    0.248    0.254    1.737    1.776
 cp_fm_cholesky_invert               11 10.9    1.758    1.766    1.758    1.766
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.632    1.667
 mp_alltoall_d11v                  2130 13.8    1.447    1.644    1.447    1.644
 mp_sendrecv_dv                   11067 12.7    1.586    1.618    1.586    1.618
 mp_alltoall_z22v                  1201 16.6    1.502    1.584    1.502    1.584
 hybrid_alltoall_any               4725 16.4    0.057    0.116    1.306    1.572
 make_images_sizes                 4572 15.5    0.005    0.005    1.084    1.521
 mp_alltoall_i44                   4572 16.5    1.079    1.516    1.079    1.516
 grid_collocate_task_list           119  9.7    1.263    1.416    1.263    1.416
 mp_allgather_i34                  2286 14.5    0.788    1.414    0.788    1.414
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.352    1.411
 multiply_cannon_sync_h2d         18288 15.5    1.192    1.390    1.192    1.390
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.369    1.387
 multiply_cannon_metrocomm1       18288 15.5    0.028    0.029    0.675    1.301
 acc_transpose_blocks             18288 15.5    0.075    0.078    1.275    1.296
 rs_pw_transfer_PW2RS_50            119 14.3    0.402    0.412    1.131    1.210
 dbcsr_complete_redistribute        329 12.2    0.095    0.110    0.999    1.128
 rs_pw_transfer_RS2PW_50            119 11.7    0.240    0.246    1.049    1.109
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.089    1.104
 mp_waitany                        9880 13.7    0.779    1.044    0.779    1.044
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.034    1.041
 cp_fm_cholesky_decompose            22 10.9    0.981    0.985    0.981    0.985
 arnoldi_extremal                   119 11.4    0.001    0.002    0.952    0.977
 arnoldi_normal_ev                  119 12.4    0.002    0.002    0.951    0.975
 rs_pw_transfer_RS2PW_140           130 11.5    0.118    0.123    0.694    0.965
 mp_sum_d                          4135 12.0    0.740    0.949    0.740    0.949
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=46.713000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.454545, yerr=1.724879
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/06/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             554.475520E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63496.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.042    0.072   46.520   46.520
 qs_mol_dyn_low                       1  2.0    0.003    0.003   46.159   46.168
 qs_forces                           11  3.9    0.002    0.002   46.088   46.089
 qs_energies                         11  4.9    0.002    0.006   44.101   44.109
 scf_env_do_scf                      11  5.9    0.001    0.004   37.893   37.895
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.009   32.885   32.886
 velocity_verlet                     10  3.0    0.001    0.001   23.668   23.670
 dbcsr_multiply_generic            2286 12.5    0.101    0.105   21.199   21.422
 qs_scf_new_mos                     108  7.5    0.001    0.001   21.343   21.404
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   21.342   21.403
 ot_scf_mini                        108  9.5    0.003    0.004   20.219   20.283
 multiply_cannon                   2286 13.5    0.234    0.272   15.361   15.908
 multiply_cannon_loop              2286 14.5    0.940    0.968   13.859   14.383
 ot_mini                            108 10.5    0.001    0.001   11.468   11.551
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.332    9.389
 multiply_cannon_multrec          27432 15.5    2.322    3.039    8.577    8.930
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.476    8.566
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    8.475    8.565
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.537    7.618
 dbcsr_mm_accdrv_process          47916 15.9    5.395    6.966    6.163    7.367
 qs_ot_get_p                        119 10.4    0.001    0.001    5.735    5.832
 sum_up_and_integrate               119 10.3    0.035    0.037    5.402    5.410
 integrate_v_rspace                 119 11.3    0.003    0.003    5.367    5.376
 mp_waitall_1                    137007 16.6    4.090    5.340    4.090    5.340
 qs_rho_update_rho_low              119  7.7    0.001    0.001    5.254    5.303
 calculate_rho_elec                 119  8.7    0.040    0.046    5.253    5.303
 init_scf_loop                       11  6.9    0.001    0.005    4.972    4.973
 init_scf_run                        11  5.9    0.000    0.001    4.590    4.590
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.589    4.590
 rs_pw_transfer                     974 11.9    0.009    0.009    4.342    4.540
 make_m2s                          4572 13.5    0.054    0.056    3.759    4.180
 make_images                       4572 14.5    0.270    0.331    3.650    4.069
 prepare_preconditioner              11  7.9    0.000    0.001    3.895    3.906
 make_preconditioner                 11  8.9    0.001    0.002    3.895    3.906
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.407    3.876
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.444    3.811
 qs_ot_p2m_diag                      50 11.0    0.015    0.022    3.725    3.735
 density_rs2pw                      119  9.7    0.004    0.004    3.523    3.706
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    3.294    3.295
 potential_pw2rs                    119 12.3    0.009    0.010    2.951    2.973
 pw_transfer                       1439 11.6    0.066    0.071    2.806    2.852
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.323    2.825
 apply_single                       119 13.6    0.000    0.000    2.323    2.825
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.771    2.780
 cp_fm_diag_elpa_base                50 14.0    2.723    2.747    2.768    2.778
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.713    2.763
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.626    2.657
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.556    2.558
 calculate_dm_sparse                119  9.5    0.000    0.000    2.273    2.332
 make_images_data                  4572 15.5    0.045    0.048    1.683    2.259
 fft3d_ps                          1201 14.6    0.562    0.618    2.154    2.192
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.099    2.102
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.964    2.082
 ot_diis_step                       108 11.5    0.012    0.012    2.056    2.057
 fft_wrap_pw1pw2_140                487 13.2    0.286    0.304    1.983    2.036
 grid_integrate_task_list           119 12.3    1.858    1.963    1.858    1.963
 wfi_extrapolate                     11  7.9    0.001    0.001    1.957    1.957
 mp_sum_l                          7287 12.8    1.662    1.941    1.662    1.941
 hybrid_alltoall_any               4725 16.4    0.063    0.152    1.409    1.938
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.756    1.789
 dbcsr_complete_redistribute        329 12.2    0.122    0.168    1.251    1.555
 acc_transpose_blocks             27432 15.5    0.109    0.111    1.465    1.542
 mp_alltoall_z22v                  1201 16.6    1.476    1.511    1.476    1.511
 mp_alltoall_d11v                  2130 13.8    1.385    1.508    1.385    1.508
 jit_kernel_multiply                  8 15.8    0.707    1.506    0.707    1.506
 cp_fm_cholesky_invert               11 10.9    1.491    1.498    1.491    1.498
 make_images_sizes                 4572 15.5    0.005    0.005    1.053    1.487
 mp_alltoall_i44                   4572 16.5    1.048    1.481    1.048    1.481
 mp_sendrecv_dv                    8211 12.7    1.354    1.376    1.354    1.376
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.339    1.376
 grid_collocate_task_list           119  9.7    1.260    1.362    1.260    1.362
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.307    1.317
 cp_fm_upper_to_full                 72 14.2    0.884    1.283    0.884    1.283
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.204    1.204
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.819    1.113
 mp_allgather_i34                  2286 14.5    0.785    1.104    0.785    1.104
 multiply_cannon_sync_h2d         27432 15.5    0.953    1.046    0.953    1.046
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.036    1.046
 multiply_cannon_metrocomm1       27432 15.5    0.032    0.034    0.440    0.983
 rs_pw_transfer_RS2PW_50            119 11.7    0.228    0.234    0.916    0.953
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=46.520000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.727273, yerr=3.359949
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/07/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    117.977176E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1384136       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     106.2
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             598.220800E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63495.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.032   40.780   40.780
 qs_mol_dyn_low                       1  2.0    0.003    0.003   40.528   40.563
 qs_forces                           11  3.9    0.002    0.002   40.373   40.375
 qs_energies                         11  4.9    0.001    0.001   38.365   38.369
 scf_env_do_scf                      11  5.9    0.000    0.001   32.672   32.673
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   28.119   28.120
 velocity_verlet                     10  3.0    0.001    0.001   21.210   21.219
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.995   17.042
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.994   17.041
 dbcsr_multiply_generic            2286 12.5    0.095    0.099   16.150   16.264
 ot_scf_mini                        108  9.5    0.002    0.002   16.043   16.079
 multiply_cannon                   2286 13.5    0.234    0.247   11.384   12.328
 multiply_cannon_loop              2286 14.5    0.333    0.346    9.954   10.137
 ot_mini                            108 10.5    0.001    0.001    8.254    8.311
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.967    7.999
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    7.967    7.998
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.108    7.138
 qs_ot_get_derivative               108 11.5    0.001    0.001    6.618    6.654
 multiply_cannon_multrec           9144 15.5    1.603    1.927    5.775    6.073
 mp_waitall_1                    115863 16.7    4.533    5.457    4.533    5.457
 qs_ot_get_p                        119 10.4    0.001    0.001    5.352    5.427
 qs_rho_update_rho_low              119  7.7    0.001    0.001    5.231    5.248
 calculate_rho_elec                 119  8.7    0.060    0.061    5.230    5.247
 sum_up_and_integrate               119 10.3    0.037    0.041    5.200    5.205
 integrate_v_rspace                 119 11.3    0.003    0.003    5.163    5.169
 init_scf_loop                       11  6.9    0.000    0.000    4.511    4.512
 dbcsr_mm_accdrv_process          12550 15.8    3.129    4.073    4.072    4.148
 init_scf_run                        11  5.9    0.000    0.001    4.031    4.032
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.031    4.031
 rs_pw_transfer                     974 11.9    0.008    0.008    3.624    3.751
 make_m2s                          4572 13.5    0.035    0.036    3.286    3.705
 make_images                       4572 14.5    0.268    0.302    3.195    3.613
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    3.574    3.578
 prepare_preconditioner              11  7.9    0.000    0.000    3.473    3.479
 make_preconditioner                 11  8.9    0.000    0.000    3.473    3.479
 density_rs2pw                      119  9.7    0.004    0.004    3.325    3.475
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.305    3.359
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    3.254    3.255
 pw_transfer                       1439 11.6    0.067    0.070    2.981    2.998
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.887    2.904
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.703    2.711
 cp_fm_diag_elpa_base                50 14.0    2.659    2.689    2.699    2.708
 potential_pw2rs                    119 12.3    0.010    0.011    2.622    2.632
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.328    2.343
 make_images_data                  4572 15.5    0.039    0.042    1.713    2.282
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.257    2.257
 fft3d_ps                          1201 14.6    0.570    0.584    2.222    2.234
 hybrid_alltoall_any               4725 16.4    0.063    0.175    1.556    2.179
 fft_wrap_pw1pw2_140                487 13.2    0.363    0.374    2.107    2.126
 cp_fm_cholesky_invert               11 10.9    2.040    2.049    2.040    2.049
 grid_integrate_task_list           119 12.3    1.986    2.043    1.986    2.043
 calculate_dm_sparse                119  9.5    0.000    0.000    2.000    2.031
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.853    1.878
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.742    1.745
 wfi_extrapolate                     11  7.9    0.001    0.001    1.698    1.698
 mp_allgather_i34                  2286 14.5    0.757    1.653    0.757    1.653
 ot_diis_step                       108 11.5    0.013    0.013    1.583    1.584
 jit_kernel_multiply                  9 15.5    0.904    1.565    0.904    1.565
 mp_alltoall_z22v                  1201 16.6    1.524    1.560    1.524    1.560
 grid_collocate_task_list           119  9.7    1.366    1.486    1.366    1.486
 mp_alltoall_d11v                  2130 13.8    1.409    1.485    1.409    1.485
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.460    1.473
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.423    1.453
 apply_single                       119 13.6    0.000    0.000    1.423    1.453
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.020    0.799    1.435
 make_images_sizes                 4572 15.5    0.005    0.005    0.906    1.431
 mp_alltoall_i44                   4572 16.5    0.901    1.426    0.901    1.426
 multiply_cannon_metrocomm1        9144 15.5    0.022    0.023    1.186    1.413
 qs_energies_init_hamiltonians       11  5.9    0.011    0.015    1.303    1.303
 mp_sum_l                          7287 12.8    1.054    1.294    1.054    1.294
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.184    1.195
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.162    1.176
 mp_sendrecv_dv                    5355 12.7    1.084    1.098    1.084    1.098
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.995    0.997
 dbcsr_complete_redistribute        329 12.2    0.157    0.165    0.945    0.995
 cp_fm_cholesky_decompose            22 10.9    0.917    0.922    0.917    0.922
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.866    0.915
 arnoldi_extremal                   119 11.4    0.002    0.002    0.889    0.909
 arnoldi_normal_ev                  119 12.4    0.002    0.002    0.887    0.907
 acc_transpose_blocks              9144 15.5    0.038    0.039    0.891    0.901
 yz_to_x                            606 15.1    0.053    0.056    0.849    0.871
 copy_dbcsr_to_fm                   153 11.3    0.002    0.002    0.807    0.826
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=40.780000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.727273, yerr=3.277774
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/08/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    235.585836E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1388964       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     105.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             761.634816E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63729.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.034   54.362   54.363
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.093   54.100
 qs_forces                           11  3.9    0.002    0.003   54.018   54.021
 qs_energies                         11  4.9    0.001    0.001   51.702   51.713
 scf_env_do_scf                      11  5.9    0.001    0.001   45.246   45.246
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   34.683   34.685
 velocity_verlet                     10  3.0    0.001    0.001   30.601   30.608
 qs_scf_new_mos                     108  7.5    0.001    0.001   22.103   22.182
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   22.102   22.182
 dbcsr_multiply_generic            2286 12.5    0.103    0.105   21.745   21.991
 ot_scf_mini                        108  9.5    0.002    0.002   20.799   20.889
 multiply_cannon                   2286 13.5    0.307    0.325   15.449   16.982
 multiply_cannon_loop              2286 14.5    0.349    0.353   13.784   14.804
 ot_mini                            108 10.5    0.001    0.001   11.735   11.873
 init_scf_loop                       11  6.9    0.000    0.000   10.508   10.513
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.319    9.408
 prepare_preconditioner              11  7.9    0.000    0.000    9.307    9.322
 make_preconditioner                 11  8.9    0.000    0.000    9.307    9.322
 rebuild_ks_matrix                  119  8.3    0.000    0.000    9.072    9.232
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    9.071    9.231
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.747    9.157
 multiply_cannon_multrec           9144 15.5    3.430    4.706    8.617    8.727
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.118    8.261
 mp_waitall_1                     94719 16.7    5.500    6.788    5.500    6.788
 dbcsr_mm_accdrv_process          12550 15.8    4.164    5.700    5.063    6.421
 qs_rho_update_rho_low              119  7.7    0.001    0.001    5.762    5.776
 calculate_rho_elec                 119  8.7    0.118    0.121    5.761    5.776
 qs_ot_get_p                        119 10.4    0.001    0.001    5.548    5.710
 sum_up_and_integrate               119 10.3    0.064    0.065    5.312    5.318
 integrate_v_rspace                 119 11.3    0.003    0.003    5.248    5.254
 cp_fm_upper_to_full                 72 14.2    3.271    4.733    3.271    4.733
 make_m2s                          4572 13.5    0.038    0.038    4.011    4.350
 init_scf_run                        11  5.9    0.000    0.001    4.257    4.257
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.257    4.257
 make_images                       4572 14.5    0.355    0.387    3.889    4.229
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.195    3.658
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    2.641    3.617
 pw_transfer                       1439 11.6    0.069    0.069    3.600    3.607
 qs_ot_p2m_diag                      50 11.0    0.042    0.043    3.587    3.590
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    3.501    3.508
 density_rs2pw                      119  9.7    0.004    0.004    3.412    3.428
 dbcsr_complete_redistribute        329 12.2    0.299    0.303    2.473    3.400
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    3.195    3.196
 cp_fm_cholesky_invert               11 10.9    3.074    3.079    3.074    3.079
 rs_pw_transfer                     974 11.9    0.009    0.009    2.950    2.981
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.945    2.880
 make_images_data                  4572 15.5    0.043    0.045    2.263    2.833
 fft_wrap_pw1pw2_140                487 13.2    0.616    0.622    2.790    2.798
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.522    2.720
 apply_single                       119 13.6    0.000    0.000    2.522    2.720
 mp_sum_l                          7287 12.8    1.745    2.681    1.745    2.681
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.669    2.670
 cp_fm_diag_elpa_base                50 14.0    2.505    2.566    2.666    2.667
 hybrid_alltoall_any               4725 16.4    0.090    0.150    2.132    2.613
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.502    2.541
 mp_alltoall_i22                    627 13.8    1.559    2.539    1.559    2.539
 fft3d_ps                          1201 14.6    0.602    0.610    2.519    2.526
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.554    2.464
 calculate_dm_sparse                119  9.5    0.000    0.000    2.418    2.455
 potential_pw2rs                    119 12.3    0.014    0.014    2.380    2.384
 ot_diis_step                       108 11.5    0.014    0.015    2.346    2.347
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.261    2.263
 grid_integrate_task_list           119 12.3    2.238    2.249    2.238    2.249
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.079    2.080
 wfi_extrapolate                     11  7.9    0.001    0.001    1.907    1.907
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.810    1.813
 mp_alltoall_z22v                  1201 16.6    1.778    1.794    1.778    1.794
 mp_alltoall_d11v                  2130 13.8    1.724    1.758    1.724    1.758
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.689    1.733
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.637    1.683
 grid_collocate_task_list           119  9.7    1.598    1.609    1.598    1.609
 mp_allgather_i34                  2286 14.5    0.642    1.349    0.642    1.349
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.301    1.321
 make_images_sizes                 4572 15.5    0.005    0.005    0.788    1.305
 mp_alltoall_i44                   4572 16.5    0.783    1.301    0.783    1.301
 cp_fm_cholesky_decompose            22 10.9    1.235    1.249    1.235    1.249
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.172    1.189
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.149    1.166
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=54.363000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=720.272727, yerr=9.780230
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/09/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             502.112256E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66218.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                2298049.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.041   91.814   91.816
 qs_mol_dyn_low                       1  2.0    0.003    0.004   91.473   91.488
 qs_forces                           11  3.9    0.003    0.003   91.401   91.402
 qs_energies                         11  4.9    0.002    0.007   88.218   88.232
 scf_env_do_scf                      11  5.9    0.001    0.002   78.529   78.532
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.009   71.097   71.098
 dbcsr_multiply_generic            2055 12.4    0.109    0.112   51.310   51.635
 qs_scf_new_mos                      99  7.5    0.001    0.001   49.820   49.946
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   49.820   49.945
 velocity_verlet                     10  3.0    0.001    0.002   47.678   47.678
 ot_scf_mini                         99  9.5    0.002    0.003   47.387   47.491
 multiply_cannon                   2055 13.4    0.179    0.185   41.812   42.783
 multiply_cannon_loop              2055 14.4    1.495    1.527   40.435   41.373
 ot_mini                             99 10.5    0.001    0.001   26.764   26.890
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.977   20.085
 multiply_cannon_multrec          49320 15.4   12.566   13.168   17.345   18.127
 rebuild_ks_matrix                  110  8.3    0.000    0.000   17.017   17.152
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   17.017   17.151
 qs_ks_update_qs_env                110  7.6    0.001    0.001   14.927   15.046
 mp_waitall_1                    220248 16.4   11.653   12.684   11.653   12.684
 qs_ot_get_p                        110 10.4    0.001    0.001   12.108   12.239
 multiply_cannon_sync_h2d         49320 15.4   10.357   10.893   10.357   10.893
 sum_up_and_integrate               110 10.3    0.036    0.042    9.067    9.080
 integrate_v_rspace                 110 11.3    0.003    0.004    9.031    9.051
 qs_rho_update_rho_low              110  7.6    0.001    0.001    8.788    8.908
 calculate_rho_elec                 110  8.6    0.021    0.026    8.787    8.907
 qs_ot_p2m_diag                      48 11.0    0.012    0.018    8.354    8.381
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.200    7.773
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.288    7.757
 apply_single                       110 13.6    0.000    0.001    7.288    7.757
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    7.498    7.498
 init_scf_run                        11  5.9    0.000    0.001    7.423    7.423
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    7.422    7.423
 init_scf_loop                       11  6.9    0.001    0.003    7.393    7.394
 rs_pw_transfer                     902 11.9    0.011    0.013    5.977    6.866
 multiply_cannon_metrocomm3       49320 15.4    0.078    0.080    5.726    6.757
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    6.664    6.687
 cp_fm_diag_elpa_base                48 14.0    6.638    6.659    6.661    6.684
 ot_diis_step                        99 11.5    0.006    0.006    6.646    6.647
 density_rs2pw                      110  9.6    0.004    0.005    5.487    6.270
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.846    5.921
 make_m2s                          4110 13.4    0.061    0.064    5.543    5.701
 make_images                       4110 14.4    0.179    0.192    5.446    5.605
 pw_transfer                       1331 11.6    0.056    0.067    5.020    5.204
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    4.931    5.119
 prepare_preconditioner              11  7.9    0.000    0.000    4.977    5.004
 make_preconditioner                 11  8.9    0.000    0.003    4.976    5.004
 dbcsr_mm_accdrv_process          87628 16.1    1.847    1.943    4.655    4.961
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.715    4.771
 wfi_extrapolate                     11  7.9    0.001    0.001    4.704    4.704
 mp_sum_l                          6594 12.7    3.517    4.569    3.517    4.569
 potential_pw2rs                    110 12.3    0.006    0.007    4.322    4.409
 fft3d_ps                          1111 14.6    0.797    0.902    4.132    4.295
 fft_wrap_pw1pw2_140                451 13.1    0.446    0.493    3.904    4.097
 multiply_cannon_metrocomm1       49320 15.4    0.060    0.063    2.383    3.997
 calculate_dm_sparse                110  9.5    0.001    0.001    3.831    3.927
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.675    3.681
 grid_integrate_task_list           110 12.3    3.324    3.585    3.324    3.585
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.233    3.273
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.113    3.156
 mp_alltoall_z22v                  1111 16.6    2.839    3.102    2.839    3.102
 mp_alltoall_d11v                  2046 13.8    2.606    3.041    2.606    3.041
 mp_waitany                       14300 13.8    2.045    2.800    2.045    2.800
 cp_fm_cholesky_invert               11 10.9    2.772    2.777    2.772    2.777
 make_images_data                  4110 15.4    0.043    0.046    2.411    2.738
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.610    2.621
 jit_kernel_multiply                 13 15.9    2.538    2.555    2.538    2.555
 grid_collocate_task_list           110  9.6    2.173    2.392    2.173    2.392
 hybrid_alltoall_any               4261 16.3    0.082    0.472    2.011    2.347
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.223    2.257
 make_images_sizes                 4110 15.4    0.004    0.004    1.601    2.162
 mp_alltoall_i44                   4110 16.4    1.597    2.158    1.597    2.158
 acc_transpose_blocks             49320 15.4    0.201    0.210    2.019    2.083
 mp_sum_d                          3889 11.9    1.336    1.867    1.336    1.867
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=91.816000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.545455, yerr=2.742382
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/10/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             585.723904E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66437.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                1269949.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.034   88.418   88.420
 qs_mol_dyn_low                       1  2.0    0.003    0.005   88.082   88.094
 qs_forces                           11  3.9    0.003    0.003   87.999   88.002
 qs_energies                         11  4.9    0.002    0.011   84.253   84.274
 scf_env_do_scf                      11  5.9    0.001    0.002   74.636   74.639
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.008   63.016   63.017
 velocity_verlet                     10  3.0    0.001    0.002   45.891   45.892
 dbcsr_multiply_generic            2055 12.4    0.121    0.127   43.012   43.764
 qs_scf_new_mos                      99  7.5    0.001    0.001   43.132   43.285
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   43.131   43.284
 ot_scf_mini                         99  9.5    0.003    0.004   41.161   41.282
 multiply_cannon                   2055 13.4    0.221    0.247   33.094   36.000
 multiply_cannon_loop              2055 14.4    0.919    0.943   31.049   33.229
 ot_mini                             99 10.5    0.001    0.001   22.470   22.559
 qs_ot_get_derivative                99 11.5    0.001    0.001   16.206   16.332
 rebuild_ks_matrix                  110  8.3    0.000    0.000   15.930   16.034
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.015   15.929   16.033
 mp_waitall_1                    176588 16.5   11.434   15.808   11.434   15.808
 multiply_cannon_multrec          24660 15.4    7.186    9.181   13.392   15.171
 qs_ks_update_qs_env                110  7.6    0.001    0.001   14.012   14.103
 multiply_cannon_metrocomm3       24660 15.4    0.067    0.072    7.110   11.819
 init_scf_loop                       11  6.9    0.002    0.012   11.553   11.555
 qs_ot_get_p                        110 10.4    0.001    0.001   11.271   11.359
 prepare_preconditioner              11  7.9    0.000    0.001    9.222    9.242
 make_preconditioner                 11  8.9    0.000    0.002    9.221    9.242
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.731    8.921
 sum_up_and_integrate               110 10.3    0.052    0.059    8.449    8.465
 integrate_v_rspace                 110 11.3    0.002    0.003    8.396    8.409
 qs_ot_p2m_diag                      48 11.0    0.028    0.043    8.335    8.371
 qs_rho_update_rho_low              110  7.6    0.001    0.001    8.105    8.131
 calculate_rho_elec                 110  8.6    0.040    0.047    8.105    8.131
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    7.662    7.663
 multiply_cannon_sync_h2d         24660 15.4    6.677    7.618    6.677    7.618
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.707    7.261
 apply_single                       110 13.6    0.000    0.001    6.707    7.261
 init_scf_run                        11  5.9    0.000    0.001    6.992    6.993
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.992    6.993
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    6.597    6.611
 cp_fm_diag_elpa_base                48 14.0    6.530    6.551    6.593    6.606
 make_m2s                          4110 13.4    0.057    0.060    5.980    6.523
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    5.750    6.471
 make_images                       4110 14.4    0.396    0.437    5.868    6.406
 dbcsr_mm_accdrv_process          52282 16.1    4.660    5.809    6.061    6.343
 ot_diis_step                        99 11.5    0.010    0.010    6.085    6.086
 rs_pw_transfer                     902 11.9    0.012    0.013    5.126    5.997
 density_rs2pw                      110  9.6    0.004    0.005    5.063    5.864
 pw_transfer                       1331 11.6    0.067    0.074    4.948    5.111
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    4.840    5.006
 cp_fm_cholesky_invert               11 10.9    4.811    4.827    4.811    4.827
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    4.613    4.689
 mp_sum_l                          6594 12.7    3.333    4.458    3.333    4.458
 wfi_extrapolate                     11  7.9    0.001    0.001    4.275    4.275
 potential_pw2rs                    110 12.3    0.008    0.009    4.005    4.043
 fft3d_ps                          1111 14.6    1.114    1.341    3.822    3.990
 make_images_data                  4110 15.4    0.047    0.051    3.206    3.798
 fft_wrap_pw1pw2_140                451 13.1    0.513    0.525    3.331    3.503
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.497    3.501
 hybrid_alltoall_any               4261 16.3    0.102    0.443    2.707    3.500
 grid_integrate_task_list           110 12.3    3.214    3.486    3.214    3.486
 calculate_dm_sparse                110  9.5    0.001    0.001    3.308    3.344
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.976    3.008
 mp_alltoall_d11v                  2046 13.8    2.458    2.980    2.458    2.980
 mp_allgather_i34                  2055 14.4    1.371    2.739    1.371    2.739
 cp_fm_cholesky_decompose            22 10.9    2.704    2.713    2.704    2.713
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    2.582    2.648
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.592    2.597
 grid_collocate_task_list           110  9.6    2.114    2.553    2.114    2.553
 mp_alltoall_z22v                  1111 16.6    2.325    2.416    2.325    2.416
 mp_waitany                       10164 13.8    1.601    2.326    1.601    2.326
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.091    2.105
 dbcsr_complete_redistribute        325 12.2    0.233    0.286    1.718    2.036
 multiply_cannon_metrocomm4       22605 15.4    0.078    0.082    0.845    2.015
 jit_kernel_multiply                 10 16.2    1.049    1.958    1.049    1.958
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.953    1.955
 rs_pw_transfer_RS2PW_140           121 11.5    0.207    0.217    1.118    1.933
 make_images_sizes                 4110 15.4    0.005    0.005    1.416    1.928
 mp_alltoall_i44                   4110 16.4    1.412    1.924    1.412    1.924
 mp_sum_d                          3889 11.9    1.439    1.859    1.439    1.859
 mp_irecv_dv                      57340 16.2    0.720    1.796    0.720    1.796
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=88.420000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.272727, yerr=5.925153
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/11/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             660.213760E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66428.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.026    0.046   75.385   75.386
 qs_mol_dyn_low                       1  2.0    0.003    0.003   74.975   74.987
 qs_forces                           11  3.9    0.006    0.017   74.892   74.893
 qs_energies                         11  4.9    0.004    0.009   71.405   71.417
 scf_env_do_scf                      11  5.9    0.001    0.002   62.612   62.613
 scf_env_do_scf_inner_loop           99  6.5    0.004    0.011   50.701   50.702
 velocity_verlet                     10  3.0    0.001    0.002   40.611   40.613
 dbcsr_multiply_generic            2055 12.4    0.112    0.117   32.772   33.760
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.034   33.179
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.033   33.178
 ot_scf_mini                         99  9.5    0.003    0.005   31.527   31.657
 multiply_cannon                   2055 13.4    0.213    0.227   23.642   25.766
 multiply_cannon_loop              2055 14.4    0.618    0.631   21.835   24.571
 ot_mini                             99 10.5    0.001    0.001   16.802   16.966
 mp_waitall_1                    139946 16.5    9.535   15.024    9.535   15.024
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.011   14.378
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   14.011   14.377
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.369   12.704
 qs_ot_get_derivative                99 11.5    0.001    0.001   11.816   11.958
 init_scf_loop                       11  6.9    0.001    0.003   11.859   11.861
 multiply_cannon_multrec          16440 15.4    3.823    5.185    9.556   10.841
 multiply_cannon_metrocomm3       16440 15.4    0.042    0.045    5.086   10.285
 prepare_preconditioner              11  7.9    0.000    0.000    9.841    9.866
 make_preconditioner                 11  8.9    0.000    0.002    9.841    9.866
 make_full_inverse_cholesky          11  9.9    0.000    0.000    9.109    9.503
 qs_ot_get_p                        110 10.4    0.001    0.001    9.266    9.463
 sum_up_and_integrate               110 10.3    0.061    0.063    7.820    7.835
 integrate_v_rspace                 110 11.3    0.003    0.005    7.759    7.774
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.410    7.462
 calculate_rho_elec                 110  8.6    0.059    0.059    7.409    7.461
 qs_ot_p2m_diag                      48 11.0    0.042    0.047    6.646    6.661
 make_m2s                          4110 13.4    0.050    0.051    5.592    6.330
 make_images                       4110 14.4    0.392    0.510    5.475    6.215
 init_scf_run                        11  5.9    0.000    0.001    6.199    6.200
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.199    6.200
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    6.167    6.169
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.235    5.943
 apply_single                       110 13.6    0.000    0.000    5.235    5.943
 dbcsr_mm_accdrv_process          34862 16.1    4.599    5.329    5.593    5.746
 density_rs2pw                      110  9.6    0.005    0.005    4.272    5.531
 rs_pw_transfer                     902 11.9    0.010    0.011    4.280    5.485
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.286    5.294
 cp_fm_diag_elpa_base                48 14.0    5.200    5.241    5.283    5.292
 ot_diis_step                        99 11.5    0.011    0.011    4.845    4.846
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.968    4.635
 cp_fm_cholesky_invert               11 10.9    4.528    4.541    4.528    4.541
 pw_transfer                       1331 11.6    0.067    0.073    4.319    4.351
 multiply_cannon_sync_h2d         16440 15.4    3.633    4.316    3.633    4.316
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    4.212    4.246
 make_images_data                  4110 15.4    0.043    0.047    3.229    4.094
 mp_sum_l                          6594 12.7    2.922    3.955    2.922    3.955
 hybrid_alltoall_any               4261 16.3    0.106    0.374    2.839    3.849
 wfi_extrapolate                     11  7.9    0.001    0.001    3.665    3.665
 grid_integrate_task_list           110 12.3    3.270    3.558    3.270    3.558
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.375    3.449
 fft_wrap_pw1pw2_140                451 13.1    0.632    0.641    3.338    3.371
 potential_pw2rs                    110 12.3    0.011    0.011    3.287    3.314
 fft3d_ps                          1111 14.6    1.092    1.104    3.039    3.071
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.025    3.027
 mp_waitany                       17072 13.8    1.519    2.861    1.519    2.861
 calculate_dm_sparse                110  9.5    0.001    0.001    2.803    2.850
 mp_alltoall_d11v                  2046 13.8    2.453    2.781    2.453    2.781
 multiply_cannon_metrocomm4       14385 15.4    0.045    0.049    0.895    2.670
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.515    2.637
 cp_fm_cholesky_decompose            22 10.9    2.591    2.614    2.591    2.614
 mp_irecv_dv                      48980 15.7    0.826    2.544    0.826    2.544
 mp_allgather_i34                  2055 14.4    1.129    2.543    1.129    2.543
 grid_collocate_task_list           110  9.6    2.145    2.536    2.145    2.536
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.422    2.424
 dbcsr_complete_redistribute        325 12.2    0.312    0.345    1.875    2.399
 rs_pw_transfer_RS2PW_140           121 11.5    0.175    0.178    1.005    2.252
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.030    2.032
 cp_fm_upper_to_full                 70 14.2    1.474    1.904    1.474    1.904
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.842    1.874
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.710    1.817
 mp_alltoall_z22v                  1111 16.6    1.737    1.771    1.737    1.771
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.211    1.726
 make_images_sizes                 4110 15.4    0.005    0.005    1.010    1.655
 mp_alltoall_i44                   4110 16.4    1.005    1.650    1.005    1.650
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.522    1.536
 jit_kernel_multiply                  8 16.4    0.605    1.517    0.605    1.517
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=75.386000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.000000, yerr=8.268231
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/12/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    601.317074E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               4916280       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     200.2
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             738.455552E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66426.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.035   83.165   83.166
 qs_mol_dyn_low                       1  2.0    0.003    0.004   82.824   82.836
 qs_forces                           11  3.9    0.003    0.006   82.741   82.743
 qs_energies                         11  4.9    0.004    0.013   78.963   78.970
 scf_env_do_scf                      11  5.9    0.002    0.006   69.678   69.681
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.006   52.989   52.990
 velocity_verlet                     10  3.0    0.001    0.002   46.568   46.571
 qs_scf_new_mos                      99  7.5    0.001    0.001   34.967   35.080
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   34.967   35.080
 dbcsr_multiply_generic            2055 12.4    0.117    0.123   33.505   33.815
 ot_scf_mini                         99  9.5    0.003    0.004   33.106   33.194
 multiply_cannon                   2055 13.4    0.243    0.260   23.845   24.957
 multiply_cannon_loop              2055 14.4    0.888    0.916   21.749   22.545
 ot_mini                             99 10.5    0.001    0.001   17.145   17.280
 init_scf_loop                       11  6.9    0.001    0.003   16.629   16.632
 prepare_preconditioner              11  7.9    0.000    0.000   14.596   14.612
 make_preconditioner                 11  8.9    0.001    0.005   14.596   14.612
 make_full_inverse_cholesky          11  9.9    0.000    0.000   12.668   14.239
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.094   14.204
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.015   14.094   14.203
 multiply_cannon_multrec          24660 15.4    4.088    6.507   12.478   13.719
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.568   12.665
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.434   12.537
 qs_ot_get_p                        110 10.4    0.001    0.001   10.288   10.425
 mp_waitall_1                    121746 16.5    7.108    9.992    7.108    9.992
 dbcsr_mm_accdrv_process          52304 16.0    6.870    8.286    8.248    9.181
 sum_up_and_integrate               110 10.3    0.067    0.070    8.003    8.016
 integrate_v_rspace                 110 11.3    0.003    0.003    7.936    7.951
 make_m2s                          4110 13.4    0.060    0.062    7.221    7.868
 make_images                       4110 14.4    0.572    0.695    7.077    7.719
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.690    7.698
 calculate_rho_elec                 110  8.6    0.078    0.081    7.690    7.698
 qs_ot_p2m_diag                      48 11.0    0.054    0.063    7.612    7.630
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    6.955    6.956
 init_scf_run                        11  5.9    0.000    0.001    6.274    6.275
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.274    6.275
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.946    5.955
 cp_fm_diag_elpa_base                48 14.0    5.753    5.826    5.942    5.952
 cp_fm_cholesky_invert               11 10.9    5.445    5.462    5.445    5.462
 cp_fm_upper_to_full                 70 14.2    3.607    5.234    3.607    5.234
 density_rs2pw                      110  9.6    0.004    0.004    4.423    4.947
 rs_pw_transfer                     902 11.9    0.010    0.010    4.245    4.742
 pw_transfer                       1331 11.6    0.066    0.076    4.684    4.723
 make_images_data                  4110 15.4    0.046    0.049    3.848    4.646
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.577    4.620
 multiply_cannon_metrocomm3       24660 15.4    0.036    0.037    2.224    4.575
 dbcsr_complete_redistribute        325 12.2    0.404    0.449    3.289    4.542
 ot_diis_step                        99 11.5    0.011    0.012    4.484    4.484
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.303    4.445
 apply_single                       110 13.6    0.000    0.000    4.303    4.445
 hybrid_alltoall_any               4261 16.3    0.121    0.457    3.236    4.386
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.047    4.094
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.987    4.038
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    2.478    3.711
 wfi_extrapolate                     11  7.9    0.001    0.001    3.662    3.662
 fft_wrap_pw1pw2_140                451 13.1    0.665    0.685    3.537    3.581
 grid_integrate_task_list           110 12.3    3.318    3.567    3.318    3.567
 potential_pw2rs                    110 12.3    0.013    0.013    3.386    3.402
 fft3d_ps                          1111 14.6    1.090    1.122    3.343    3.371
 multiply_cannon_sync_h2d         24660 15.4    3.112    3.366    3.112    3.366
 cp_fm_cholesky_decompose            22 10.9    3.232    3.283    3.232    3.283
 calculate_dm_sparse                110  9.5    0.001    0.001    3.179    3.214
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.919    3.146
 mp_alltoall_i22                    605 13.7    1.884    3.126    1.884    3.126
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.019    3.021
 mp_alltoall_d11v                  2046 13.8    2.567    2.960    2.567    2.960
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.503    2.540
 grid_collocate_task_list           110  9.6    2.241    2.479    2.241    2.479
 calculate_first_density_matrix       1  7.0    0.002    0.007    2.474    2.476
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    2.346    2.348
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    2.196    2.249
 mp_sum_l                          6594 12.7    1.765    2.230    1.765    2.230
 jit_kernel_multiply                 12 15.7    1.047    2.193    1.047    2.193
 mp_alltoall_z22v                  1111 16.6    2.037    2.118    2.037    2.118
 mp_allgather_i34                  2055 14.4    1.195    2.048    1.195    2.048
 mp_waitany                       13376 13.8    1.488    2.043    1.488    2.043
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.910    1.925
 make_images_sizes                 4110 15.4    0.005    0.005    1.145    1.828
 mp_alltoall_i44                   4110 16.4    1.141    1.823    1.141    1.823
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.601    1.709
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=83.166000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.545455, yerr=12.794627
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/13/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    807.299199E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               1438408       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     684.2
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             845.754368E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66424.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.034   74.669   74.670
 qs_mol_dyn_low                       1  2.0    0.003    0.003   74.381   74.391
 qs_forces                           11  3.9    0.003    0.004   74.295   74.298
 qs_energies                         11  4.9    0.001    0.001   70.172   70.180
 scf_env_do_scf                      11  5.9    0.000    0.001   60.708   60.710
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   48.796   48.797
 velocity_verlet                     10  3.0    0.001    0.001   40.668   40.671
 qs_scf_new_mos                      99  7.5    0.001    0.001   30.110   30.173
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   30.109   30.172
 ot_scf_mini                         99  9.5    0.002    0.002   28.639   28.676
 dbcsr_multiply_generic            2055 12.4    0.108    0.113   27.418   27.578
 multiply_cannon                   2055 13.4    0.254    0.270   19.334   21.329
 multiply_cannon_loop              2055 14.4    0.323    0.335   17.344   17.702
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.321   14.381
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   14.321   14.380
 ot_mini                             99 10.5    0.001    0.001   13.602   13.648
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.727   12.784
 init_scf_loop                       11  6.9    0.000    0.000   11.843   11.845
 mp_waitall_1                    103326 16.6    9.251   11.505    9.251   11.505
 qs_ot_get_p                        110 10.4    0.001    0.001   10.399   10.456
 prepare_preconditioner              11  7.9    0.000    0.000    9.851    9.857
 make_preconditioner                 11  8.9    0.000    0.000    9.850    9.857
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.393    9.432
 make_full_inverse_cholesky          11  9.9    0.000    0.000    9.299    9.427
 multiply_cannon_multrec           8220 15.4    3.213    4.536    7.452    8.349
 sum_up_and_integrate               110 10.3    0.080    0.081    8.305    8.322
 integrate_v_rspace                 110 11.3    0.003    0.003    8.225    8.240
 qs_rho_update_rho_low              110  7.6    0.001    0.001    8.122    8.139
 calculate_rho_elec                 110  8.6    0.114    0.114    8.121    8.139
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    7.986    7.992
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    7.482    7.483
 make_m2s                          4110 13.4    0.039    0.040    6.003    6.589
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    6.455    6.463
 cp_fm_diag_elpa_base                48 14.0    6.371    6.413    6.451    6.459
 make_images                       4110 14.4    0.636    0.695    5.870    6.457
 init_scf_run                        11  5.9    0.000    0.001    6.059    6.060
 scf_env_initial_rho_setup           11  6.9    0.003    0.003    6.059    6.060
 cp_fm_cholesky_invert               11 10.9    5.407    5.413    5.407    5.413
 pw_transfer                       1331 11.6    0.066    0.071    5.323    5.340
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    5.214    5.237
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    3.398    5.102
 dbcsr_mm_accdrv_process          17442 15.9    2.795    3.779    4.106    5.032
 density_rs2pw                      110  9.6    0.004    0.004    4.527    4.913
 make_images_data                  4110 15.4    0.038    0.043    3.482    4.378
 rs_pw_transfer                     902 11.9    0.010    0.010    3.892    4.298
 fft_wrap_pw1pw2_140                451 13.1    0.831    0.842    4.166    4.195
 ot_diis_step                        99 11.5    0.012    0.012    4.146    4.147
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.992    4.039
 apply_single                       110 13.6    0.000    0.000    3.992    4.039
 hybrid_alltoall_any               4261 16.3    0.200    0.861    3.194    3.859
 fft3d_ps                          1111 14.6    1.145    1.171    3.762    3.776
 grid_integrate_task_list           110 12.3    3.475    3.662    3.475    3.662
 wfi_extrapolate                     11  7.9    0.001    0.001    3.642    3.643
 potential_pw2rs                    110 12.3    0.015    0.016    3.385    3.392
 mp_alltoall_d11v                  2046 13.8    2.770    3.019    2.770    3.019
 multiply_cannon_sync_h2d          8220 15.4    2.840    2.991    2.840    2.991
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.954    2.975
 mp_allgather_i34                  2055 14.4    1.171    2.819    1.171    2.819
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.803    2.805
 cp_fm_cholesky_decompose            22 10.9    2.760    2.776    2.760    2.776
 calculate_dm_sparse                110  9.5    0.001    0.001    2.736    2.772
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.731    2.735
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.697    2.714
 grid_collocate_task_list           110  9.6    2.356    2.608    2.356    2.608
 mp_alltoall_z22v                  1111 16.6    2.378    2.398    2.378    2.398
 multiply_cannon_metrocomm1        8220 15.4    0.021    0.022    1.904    2.374
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.296    2.297
 dbcsr_complete_redistribute        325 12.2    0.539    0.569    2.126    2.266
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.231    2.255
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.772    1.991
 make_images_sizes                 4110 15.4    0.005    0.005    1.101    1.967
 mp_alltoall_i44                   4110 16.4    1.096    1.963    1.096    1.963
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.937    1.942
 mp_waitany                        9240 13.8    1.513    1.914    1.513    1.914
 mp_sum_l                          6594 12.7    1.397    1.717    1.397    1.717
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.571    1.695
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.620    1.655
 jit_kernel_multiply                  9 15.8    1.002    1.608    1.002    1.608
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.522    1.534
 rs_gather_matrices                 110 12.3    0.326    0.372    1.257    1.497
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=74.670000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=793.090909, yerr=14.145057
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/14/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.612391E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               1464624       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     672.0
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank               1.356165E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67104.
 MP_Allreduce         9752                    812.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.039  105.656  105.657
 qs_mol_dyn_low                       1  2.0    0.003    0.003  105.280  105.292
 qs_forces                           11  3.9    0.003    0.003  105.205  105.206
 qs_energies                         11  4.9    0.001    0.002  100.679  100.681
 scf_env_do_scf                      11  5.9    0.000    0.001   89.669   89.669
 velocity_verlet                     10  3.0    0.001    0.001   65.743   65.750
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   55.926   55.928
 qs_scf_new_mos                      99  7.5    0.001    0.001   34.551   34.588
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   34.551   34.587
 init_scf_loop                       11  6.9    0.000    0.000   33.646   33.650
 dbcsr_multiply_generic            2055 12.4    0.121    0.125   33.274   33.431
 ot_scf_mini                         99  9.5    0.002    0.002   32.580   32.621
 prepare_preconditioner              11  7.9    0.000    0.000   31.400   31.407
 make_preconditioner                 11  8.9    0.000    0.000   31.400   31.407
 make_full_inverse_cholesky          11  9.9    0.000    0.000   25.414   30.824
 multiply_cannon                   2055 13.4    0.349    0.380   23.770   25.148
 multiply_cannon_loop              2055 14.4    0.344    0.346   21.566   21.914
 cp_fm_upper_to_full                 70 14.2   12.735   18.413   12.735   18.413
 ot_mini                             99 10.5    0.001    0.001   16.837   16.873
 rebuild_ks_matrix                  110  8.3    0.000    0.001   16.093   16.161
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   16.093   16.160
 qs_ks_update_qs_env                110  7.6    0.001    0.001   14.506   14.564
 mp_waitall_1                     84994 16.7   11.127   12.304   11.127   12.304
 qs_ot_get_derivative                99 11.5    0.001    0.001   11.857   11.899
 dbcsr_complete_redistribute        325 12.2    1.011    1.048    7.994   11.304
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.708   10.019
 qs_ot_get_p                        110 10.4    0.001    0.001    9.770    9.814
 multiply_cannon_multrec           8220 15.4    4.412    4.725    9.683    9.804
 qs_rho_update_rho_low              110  7.6    0.001    0.001    9.360    9.388
 calculate_rho_elec                 110  8.6    0.225    0.225    9.359    9.388
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.971    9.243
 mp_alltoall_i22                    605 13.7    5.621    8.931    5.621    8.931
 sum_up_and_integrate               110 10.3    0.150    0.151    8.725    8.740
 cp_fm_cholesky_invert               11 10.9    8.717    8.724    8.717    8.724
 integrate_v_rspace                 110 11.3    0.003    0.004    8.575    8.589
 make_m2s                          4110 13.4    0.043    0.044    7.085    7.792
 make_images                       4110 14.4    0.879    0.913    6.893    7.600
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    7.436    7.440
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    6.835    6.837
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    6.514    6.813
 init_scf_run                        11  5.9    0.000    0.001    6.547    6.547
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.547    6.547
 pw_transfer                       1331 11.6    0.076    0.076    6.337    6.345
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    6.219    6.226
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.911    5.911
 cp_fm_diag_elpa_base                48 14.0    5.323    5.534    5.907    5.907
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.052    5.500
 apply_single                       110 13.6    0.000    0.000    5.052    5.500
 dbcsr_mm_accdrv_process          11614 15.7    3.244    3.686    5.126    5.362
 make_images_data                  4110 15.4    0.041    0.044    4.166    5.242
 fft_wrap_pw1pw2_140                451 13.1    1.335    1.338    5.218    5.225
 density_rs2pw                      110  9.6    0.004    0.004    5.071    5.086
 ot_diis_step                        99 11.5    0.015    0.016    4.930    4.930
 hybrid_alltoall_any               4261 16.3    0.257    0.552    3.947    4.919
 fft3d_ps                          1111 14.6    1.307    1.314    4.151    4.160
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.705    4.155
 wfi_extrapolate                     11  7.9    0.001    0.001    4.058    4.058
 multiply_cannon_sync_h2d          8220 15.4    3.954    3.959    3.954    3.959
 grid_integrate_task_list           110 12.3    3.840    3.894    3.840    3.894
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.721    3.723
 rs_pw_transfer                     902 11.9    0.010    0.011    3.613    3.652
 cp_fm_cholesky_decompose            22 10.9    3.407    3.428    3.407    3.428
 potential_pw2rs                    110 12.3    0.022    0.022    3.421    3.423
 calculate_dm_sparse                110  9.5    0.001    0.001    3.380    3.409
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.335    3.361
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.163    3.165
 mp_alltoall_d11v                  2046 13.8    2.900    2.973    2.900    2.973
 grid_collocate_task_list           110  9.6    2.727    2.759    2.727    2.759
 mp_alltoall_z22v                  1111 16.6    2.591    2.602    2.591    2.602
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.498    2.524
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.353    2.354
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.257    2.312
 mp_allgather_i34                  2055 14.4    0.981    2.310    0.981    2.310
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    2.158    2.207
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.193    2.202
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.081    2.186
 mp_sum_l                          6594 12.7    1.542    2.161    1.542    2.161
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=105.657000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1217.454545, yerr=60.459398
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/15/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             630.018048E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955383376
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  57767.
 MP_Allreduce        11084                    796.
 MP_Sync                87
 MP_Alltoall          2226                2635444.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.035  223.239  223.240
 qs_mol_dyn_low                       1  2.0    0.003    0.004  222.749  222.763
 qs_forces                           11  3.9    0.005    0.005  222.655  222.655
 qs_energies                         11  4.9    0.002    0.003  216.621  216.638
 scf_env_do_scf                      11  5.9    0.001    0.002  199.073  199.077
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  174.636  174.638
 velocity_verlet                     10  3.0    0.001    0.002  134.412  134.413
 qs_scf_new_mos                     117  7.6    0.001    0.001  129.703  129.937
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  129.702  129.936
 dbcsr_multiply_generic            2507 12.6    0.181    0.185  124.481  125.342
 ot_scf_mini                        117  9.6    0.003    0.003  123.053  123.289
 multiply_cannon                   2507 13.6    0.242    0.252  100.760  102.759
 multiply_cannon_loop              2507 14.6    2.011    2.081   98.210  100.333
 ot_mini                            117 10.6    0.001    0.001   65.618   65.860
 multiply_cannon_multrec          60168 15.6   33.822   35.665   41.748   43.651
 qs_ot_get_derivative               117 11.6    0.001    0.001   40.681   40.922
 rebuild_ks_matrix                  128  8.3    0.001    0.001   36.518   36.865
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.018   36.518   36.865
 qs_ot_get_p                        128 10.4    0.001    0.001   35.319   35.734
 mp_waitall_1                    267128 16.5   29.736   33.286   29.736   33.286
 qs_ks_update_qs_env                128  7.6    0.001    0.001   32.702   33.001
 multiply_cannon_sync_h2d         60168 15.6   28.012   30.175   28.012   30.175
 qs_ot_p2m_diag                      83 11.4    0.079    0.091   28.160   28.290
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   25.606   25.609
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.524   25.251
 apply_single                       128 13.6    0.001    0.001   24.523   25.251
 ot_diis_step                       117 11.6    0.008    0.008   24.729   24.730
 init_scf_loop                       11  6.9    0.000    0.001   24.337   24.339
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   21.973   22.007
 cp_fm_diag_elpa_base                83 14.4   21.856   21.906   21.967   22.001
 prepare_preconditioner              11  7.9    0.000    0.000   19.453   19.501
 make_preconditioner                 11  8.9    0.000    0.002   19.453   19.501
 make_full_inverse_cholesky          11  9.9    0.000    0.000   18.631   18.816
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   18.515   18.677
 qs_rho_update_rho_low              128  7.7    0.001    0.001   16.698   16.832
 calculate_rho_elec                 128  8.7    0.046    0.065   16.697   16.831
 multiply_cannon_metrocomm3       60168 15.6    0.113    0.117   14.758   16.816
 sum_up_and_integrate               128 10.3    0.089    0.106   16.780   16.797
 integrate_v_rspace                 128 11.3    0.004    0.005   16.691   16.709
 make_m2s                          5014 13.6    0.103    0.110   15.692   16.066
 make_images                       5014 14.6    0.404    0.424   15.510   15.890
 density_rs2pw                      128  9.7    0.006    0.007    9.863   13.266
 init_scf_run                        11  5.9    0.000    0.001   13.154   13.154
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   13.153   13.154
 rs_pw_transfer                    1046 11.9    0.016    0.018    9.062   12.622
 cp_fm_cholesky_invert               11 10.9   11.301   11.309   11.301   11.309
 wfi_extrapolate                     11  7.9    0.001    0.001    9.893    9.893
 pw_transfer                       1547 11.6    0.075    0.097    9.463    9.775
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.014    9.259    9.575
 make_images_data                  5014 15.6    0.066    0.071    7.703    8.674
 calculate_dm_sparse                128  9.5    0.001    0.001    8.486    8.553
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.340    8.513
 multiply_cannon_metrocomm1       60168 15.6    0.089    0.093    6.043    8.418
 mp_sum_l                          7950 12.9    6.758    8.142    6.758    8.142
 grid_integrate_task_list           128 12.3    7.175    8.064    7.175    8.064
 dbcsr_mm_accdrv_process         124484 16.2    2.896    3.079    7.466    8.001
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.885    7.987
 hybrid_alltoall_any               5200 16.5    0.290    2.264    6.611    7.700
 fft3d_ps                          1291 14.7    2.149    2.775    7.054    7.507
 fft_wrap_pw1pw2_140                523 13.2    1.247    1.308    7.184    7.497
 potential_pw2rs                    128 12.3    0.009    0.010    6.684    6.837
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.810    6.822
 mp_alltoall_d11v                  2415 14.1    5.006    6.337    5.006    6.337
 mp_waitany                       16020 13.9    2.781    6.140    2.781    6.140
 grid_collocate_task_list           128  9.7    4.722    5.986    4.722    5.986
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.817    5.954
 cp_fm_cholesky_decompose            22 10.9    5.841    5.855    5.841    5.855
 rs_pw_transfer_RS2PW_140           139 11.5    0.278    0.292    2.206    5.598
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=223.240000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.818182, yerr=6.132153
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/16/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             831.909888E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58220.
 MP_Allreduce        11083                    960.
 MP_Sync                87
 MP_Alltoall          1969                5044925.
 MP_SendRecv         12032                  47072.
 MP_ISendRecv        12032                  47072.
 MP_Wait             25916
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.046  219.635  219.636
 qs_mol_dyn_low                       1  2.0    0.003    0.005  219.132  219.146
 qs_forces                           11  3.9    0.005    0.011  219.040  219.043
 qs_energies                         11  4.9    0.002    0.009  211.814  211.835
 scf_env_do_scf                      11  5.9    0.001    0.002  194.276  194.286
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  154.479  154.483
 velocity_verlet                     10  3.0    0.001    0.001  137.399  137.401
 qs_scf_new_mos                     117  7.6    0.001    0.001  110.640  111.020
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  110.639  111.019
 ot_scf_mini                        117  9.6    0.004    0.005  105.583  106.011
 dbcsr_multiply_generic            2507 12.6    0.193    0.200  102.982  105.324
 multiply_cannon                   2507 13.6    0.475    0.530   79.111   83.025
 multiply_cannon_loop              2507 14.6    1.239    1.283   74.757   80.410
 ot_mini                            117 10.6    0.001    0.001   54.270   54.690
 mp_waitall_1                    214728 16.6   28.828   48.691   28.828   48.691
 init_scf_loop                       11  6.9    0.001    0.008   39.679   39.682
 multiply_cannon_multrec          30084 15.6   21.306   27.014   30.884   36.847
 rebuild_ks_matrix                  128  8.3    0.001    0.001   35.794   36.302
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.021   35.793   36.302
 multiply_cannon_metrocomm3       30084 15.6    0.091    0.099   17.577   35.785
 prepare_preconditioner              11  7.9    0.000    0.001   34.935   35.006
 make_preconditioner                 11  8.9    0.000    0.003   34.935   35.006
 make_full_inverse_cholesky          11  9.9    0.000    0.000   33.530   34.165
 qs_ot_get_p                        128 10.4    0.001    0.002   32.358   32.950
 qs_ks_update_qs_env                128  7.6    0.001    0.001   32.160   32.611
 qs_ot_get_derivative               117 11.6    0.001    0.002   31.729   32.141
 qs_ot_p2m_diag                      83 11.4    0.187    0.215   26.464   26.576
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   24.929   24.932
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.302   23.911
 apply_single                       128 13.6    0.001    0.001   22.302   23.910
 ot_diis_step                       117 11.6    0.015    0.015   22.293   22.295
 multiply_cannon_sync_h2d         30084 15.6   18.582   21.101   18.582   21.101
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   20.928   20.952
 cp_fm_diag_elpa_base                83 14.4   20.609   20.773   20.920   20.943
 cp_fm_cholesky_invert               11 10.9   20.689   20.704   20.689   20.704
 make_m2s                          5014 13.6    0.089    0.093   16.232   18.402
 make_images                       5014 14.6    1.146    1.339   16.022   18.198
 sum_up_and_integrate               128 10.3    0.116    0.133   16.778   16.809
 integrate_v_rspace                 128 11.3    0.004    0.006   16.661   16.698
 qs_rho_update_rho_low              128  7.7    0.001    0.001   16.038   16.139
 calculate_rho_elec                 128  8.7    0.088    0.104   16.037   16.139
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   13.060   13.402
 init_scf_run                        11  5.9    0.000    0.001   12.483   12.484
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.482   12.484
 make_images_data                  5014 15.6    0.064    0.073    9.797   12.282
 density_rs2pw                      128  9.7    0.006    0.007    9.156   11.577
 hybrid_alltoall_any               5200 16.5    0.343    1.517    8.273   11.534
 multiply_cannon_metrocomm4       27577 15.6    0.103    0.120    3.881   11.189
 mp_irecv_dv                      69486 16.3    3.681   10.792    3.681   10.792
 rs_pw_transfer                    1046 11.9    0.014    0.016    8.251   10.703
 pw_transfer                       1547 11.6    0.087    0.100    9.824    9.916
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.011    9.597    9.696
 dbcsr_mm_accdrv_process          62242 16.2    4.520    5.238    9.067    9.637
 cp_fm_cholesky_decompose            22 10.9    9.269    9.356    9.269    9.356
 wfi_extrapolate                     11  7.9    0.001    0.001    9.240    9.240
 mp_sum_l                          7950 12.9    5.886    8.111    5.886    8.111
 grid_integrate_task_list           128 12.3    7.339    8.024    7.339    8.024
 fft_wrap_pw1pw2_140                523 13.2    1.331    1.351    7.913    8.014
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.836    7.607
 fft3d_ps                          1291 14.7    2.811    2.987    6.912    6.985
 calculate_dm_sparse                128  9.5    0.001    0.001    6.756    6.912
 potential_pw2rs                    128 12.3    0.016    0.019    6.702    6.748
 mp_allgather_i34                  2507 14.6    2.924    6.480    2.924    6.480
 mp_alltoall_d11v                  2415 14.1    4.872    6.396    4.872    6.396
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.377    6.387
 grid_collocate_task_list           128  9.7    4.827    6.015    4.827    6.015
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.850    5.934
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.345    5.521
 mp_waitany                       11748 13.9    2.706    5.168    2.706    5.168
 dbcsr_complete_redistribute        395 12.7    0.775    0.858    3.731    4.697
 mp_sum_d                          4470 12.1    3.157    4.685    3.157    4.685
 rs_pw_transfer_RS2PW_140           139 11.5    0.352    0.381    2.159    4.592
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=219.636000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.454545, yerr=3.201239
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/17/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430458527744       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613083000832       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228655E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.950886E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806314816       0.0%      0.0%    100.0%
 number of processed stacks               4015680       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1694.9
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank             957.804544E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1051232
 MPI messages size (bytes):
  total size                         2.737039E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.603648E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              284160              37245419520
    131072 < size <=  4194304              665408            1004401590272
   4194304 < size <= 16777216               66080             937889582784
  16777216 < size                           28896             757491302400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4030                  57818.
 MP_Allreduce        11152                    997.
 MP_Sync                87
 MP_Alltoall          1724                9394160.
 MP_SendRecv          7998                  75008.
 MP_ISendRecv         7998                  75008.
 MP_Wait             21986
 MP_ISend            11836                 275177.
 MP_IRecv            11836                 275177.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.026    0.045  214.516  214.518
 qs_mol_dyn_low                       1  2.0    0.003    0.007  213.874  213.944
 qs_forces                           11  3.9    0.004    0.006  213.748  213.751
 qs_energies                         11  4.9    0.002    0.009  206.669  206.681
 scf_env_do_scf                      11  5.9    0.001    0.002  190.088  190.089
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.009  145.825  145.826
 velocity_verlet                     10  3.0    0.003    0.004  136.692  136.695
 qs_scf_new_mos                     118  7.6    0.001    0.001  102.745  103.162
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001  102.745  103.162
 ot_scf_mini                        118  9.6    0.003    0.004   98.295   98.739
 dbcsr_multiply_generic            2527 12.6    0.184    0.190   88.774   90.326
 multiply_cannon                   2527 13.6    0.500    0.524   64.834   71.275
 multiply_cannon_loop              2527 14.6    0.865    0.891   60.834   64.876
 ot_mini                            118 10.6    0.001    0.001   48.038   48.534
 init_scf_loop                       11  6.9    0.001    0.006   44.145   44.146
 mp_waitall_1                    171878 16.6   30.213   41.850   30.213   41.850
 prepare_preconditioner              11  7.9    0.000    0.001   39.797   39.850
 make_preconditioner                 11  8.9    0.000    0.003   39.797   39.850
 make_full_inverse_cholesky          11  9.9    0.000    0.000   37.205   38.770
 qs_ot_get_p                        129 10.4    0.001    0.001   34.508   35.079
 rebuild_ks_matrix                  129  8.3    0.001    0.001   33.720   34.276
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.021   33.720   34.275
 qs_ks_update_qs_env                129  7.6    0.001    0.001   30.407   30.915
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   28.976   29.022
 multiply_cannon_metrocomm3       20216 15.6    0.058    0.063   17.558   28.845
 qs_ot_get_derivative               118 11.6    0.001    0.002   27.370   27.817
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   27.592   27.596
 multiply_cannon_multrec          20216 15.6   13.244   16.316   21.914   24.884
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   23.085   23.102
 cp_fm_diag_elpa_base                83 14.4   22.553   22.753   23.078   23.096
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   20.590   21.602
 apply_single                       129 13.6    0.001    0.001   20.590   21.602
 ot_diis_step                       118 11.6    0.018    0.018   20.480   20.482
 cp_fm_cholesky_invert               11 10.9   20.108   20.123   20.108   20.123
 make_m2s                          5054 13.6    0.080    0.083   17.163   18.392
 make_images                       5054 14.6    1.184    1.279   16.931   18.159
 sum_up_and_integrate               129 10.3    0.134    0.146   16.892   16.918
 integrate_v_rspace                 129 11.3    0.004    0.005   16.758   16.785
 qs_rho_update_rho_low              129  7.7    0.001    0.001   16.726   16.760
 calculate_rho_elec                 129  8.7    0.131    0.146   16.726   16.759
 multiply_cannon_sync_h2d         20216 15.6   14.003   15.604   14.003   15.604
 make_images_data                  5054 15.6    0.059    0.067   10.572   12.279
 init_scf_run                        11  5.9    0.000    0.001   11.350   11.350
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.350   11.350
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.935   11.248
 density_rs2pw                      129  9.7    0.006    0.007    9.232   11.223
 hybrid_alltoall_any               5240 16.5    0.441    2.018    9.022   10.963
 pw_transfer                       1559 11.6    0.088    0.107   10.089   10.217
 cp_fm_cholesky_decompose            22 10.9   10.144   10.188   10.144   10.188
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.012    9.861    9.996
 rs_pw_transfer                    1054 12.0    0.013    0.014    7.886    9.877
 multiply_cannon_metrocomm4       17689 15.6    0.062    0.073    3.531    9.672
 mp_irecv_dv                      50625 16.2    3.411    9.419    3.411    9.419
 dbcsr_mm_accdrv_process          41830 16.2    4.573    5.345    8.174    8.350
 wfi_extrapolate                     11  7.9    0.001    0.001    8.236    8.236
 fft_wrap_pw1pw2_140                527 13.2    1.419    1.444    8.059    8.201
 grid_integrate_task_list           129 12.3    7.527    8.091    7.527    8.091
 cp_fm_upper_to_full                105 14.8    6.033    7.758    6.033    7.758
 dbcsr_complete_redistribute        395 12.7    1.166    1.197    5.447    7.402
 mp_sum_l                          8010 12.9    4.982    7.219    4.982    7.219
 fft3d_ps                          1301 14.7    2.761    2.989    6.966    7.073
 potential_pw2rs                    129 12.3    0.021    0.024    6.485    6.519
 mp_allgather_i34                  2527 14.6    2.514    6.238    2.514    6.238
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    5.482    6.194
 calculate_dm_sparse                129  9.5    0.001    0.001    6.101    6.188
 mp_alltoall_d11v                  2423 14.1    5.312    6.042    5.312    6.042
 grid_collocate_task_list           129  9.7    5.078    5.952    5.078    5.952
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.915    5.865
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    5.615    5.620
 mp_waitany                       11836 13.9    2.716    4.742    2.716    4.742
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.571    4.724
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.623    4.677
 transfer_fm_to_dbcsr                11  9.9    0.018    0.031    2.572    4.482
 mp_alltoall_i22                    718 14.1    2.309    4.432    2.309    4.432
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=214.518000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=908.727273, yerr=8.147402
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/18/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.353791E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5977344       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.152934E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1143192
 MPI messages size (bytes):
  total size                         2.023815E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.770320E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              319024              36042702848
    131072 < size <=  4194304              715736             785529176064
   4194304 < size <= 16777216               70320             665379475120
  16777216 < size                           30720             536870912000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  57954.
 MP_Allreduce        11127                   1081.
 MP_Sync                87
 MP_Alltoall          1712               12503107.
 MP_SendRecv          5888                  75008.
 MP_ISendRecv         5888                  75008.
 MP_Wait             22442
 MP_ISend            14952                 244818.
 MP_IRecv            14952                 244818.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.029    0.047  223.958  223.959
 qs_mol_dyn_low                       1  2.0    0.003    0.004  223.459  223.474
 qs_forces                           11  3.9    0.004    0.005  223.331  223.341
 qs_energies                         11  4.9    0.002    0.009  215.718  215.730
 scf_env_do_scf                      11  5.9    0.001    0.002  197.529  197.538
 velocity_verlet                     10  3.0    0.001    0.001  147.279  147.283
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  140.486  140.487
 qs_scf_new_mos                     117  7.6    0.001    0.001   99.524   99.878
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   99.523   99.877
 ot_scf_mini                        117  9.6    0.003    0.005   94.845   95.182
 dbcsr_multiply_generic            2507 12.6    0.188    0.194   83.864   84.746
 multiply_cannon                   2507 13.6    0.547    0.578   56.288   60.274
 init_scf_loop                       11  6.9    0.001    0.007   56.883   56.885
 multiply_cannon_loop              2507 14.6    1.182    1.211   51.801   54.084
 prepare_preconditioner              11  7.9    0.000    0.000   52.483   52.508
 make_preconditioner                 11  8.9    0.000    0.003   52.483   52.508
 make_full_inverse_cholesky          11  9.9    0.012    0.023   45.805   51.132
 ot_mini                            117 10.6    0.001    0.001   46.057   46.397
 qs_ot_get_p                        128 10.4    0.001    0.001   34.401   34.702
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.218   32.575
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.019   32.217   32.575
 mp_waitall_1                    147882 16.7   20.818   31.857   20.818   31.857
 multiply_cannon_multrec          30084 15.6   13.880   19.057   25.764   30.692
 qs_ot_p2m_diag                      83 11.4    0.342    0.389   29.379   29.435
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.971   29.295
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   27.808   27.811
 qs_ot_get_derivative               117 11.6    0.001    0.002   25.973   26.292
 make_m2s                          5014 13.6    0.095    0.100   22.419   23.880
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   23.611   23.622
 cp_fm_diag_elpa_base                83 14.4   22.489   22.858   23.601   23.611
 make_images                       5014 14.6    1.930    2.268   22.110   23.572
 cp_fm_cholesky_invert               11 10.9   22.234   22.246   22.234   22.246
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   19.398   20.029
 apply_single                       128 13.6    0.001    0.001   19.398   20.029
 ot_diis_step                       117 11.6    0.018    0.019   19.926   19.928
 cp_fm_upper_to_full                105 14.8   12.001   17.822   12.001   17.822
 multiply_cannon_metrocomm3       30084 15.6    0.048    0.050    7.238   16.765
 sum_up_and_integrate               128 10.3    0.140    0.151   16.612   16.636
 integrate_v_rspace                 128 11.3    0.004    0.004   16.472   16.502
 qs_rho_update_rho_low              128  7.7    0.001    0.001   16.409   16.436
 calculate_rho_elec                 128  8.7    0.173    0.189   16.408   16.435
 make_images_data                  5014 15.6    0.061    0.067   12.364   14.857
 dbcsr_complete_redistribute        395 12.7    1.501    1.631    9.931   13.956
 hybrid_alltoall_any               5200 16.5    0.528    2.213   10.880   12.922
 multiply_cannon_sync_h2d         30084 15.6   11.650   12.829   11.650   12.829
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    8.145   12.190
 init_scf_run                        11  5.9    0.000    0.001   12.044   12.046
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.044   12.045
 dbcsr_mm_accdrv_process          62264 16.2    7.370    8.337   11.460   11.997
 cp_fm_cholesky_decompose            22 10.9   11.070   11.165   11.070   11.165
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.940   11.164
 transfer_fm_to_dbcsr                11  9.9    0.001    0.005    6.656   10.623
 pw_transfer                       1547 11.6    0.088    0.103   10.061   10.148
 mp_alltoall_i22                    716 14.1    5.982   10.019    5.982   10.019
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    9.832    9.926
 density_rs2pw                      128  9.7    0.006    0.006    8.552    9.879
 wfi_extrapolate                     11  7.9    0.001    0.001    8.899    8.899
 fft_wrap_pw1pw2_140                523 13.2    1.553    1.587    8.335    8.437
 rs_pw_transfer                    1046 11.9    0.013    0.014    6.844    8.280
 grid_integrate_task_list           128 12.3    7.707    8.169    7.707    8.169
 multiply_cannon_metrocomm4       25070 15.6    0.080    0.092    2.813    7.768
 mp_irecv_dv                      76098 16.2    2.668    7.496    2.668    7.496
 mp_alltoall_d11v                  2415 14.1    5.909    7.129    5.909    7.129
 fft3d_ps                          1291 14.7    2.840    2.903    6.759    6.827
 calculate_dm_sparse                128  9.5    0.001    0.001    6.408    6.504
 potential_pw2rs                    128 12.3    0.023    0.023    5.908    5.940
 grid_collocate_task_list           128  9.7    5.197    5.891    5.197    5.891
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.702    5.746
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.936    5.039
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.572    4.622
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.532    4.533
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.435    4.527
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=223.959000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.454545, yerr=17.814007
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/19/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.909858E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks               1976192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3444.2
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.495392E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242592
 MPI messages size (bytes):
  total size                         1.341705E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.530704E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              114816              60196651008
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726591885696
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9003                     51.
 MP_Alltoall          9708                 795382.
 MP_ISend            40388                2101966.
 MP_IRecv            40388                2101070.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4030                  57813.
 MP_Allreduce        11152                   1164.
 MP_Sync                87
 MP_Alltoall          1724               18848449.
 MP_SendRecv          3870                 122880.
 MP_ISendRecv         3870                 122880.
 MP_Wait             16244
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.036  210.666  210.667
 qs_mol_dyn_low                       1  2.0    0.003    0.003  210.218  210.229
 qs_forces                           11  3.9    0.004    0.005  210.098  210.103
 qs_energies                         11  4.9    0.001    0.002  201.963  201.971
 scf_env_do_scf                      11  5.9    0.001    0.001  182.899  182.902
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  137.535  137.536
 velocity_verlet                     10  3.0    0.001    0.001  137.274  137.279
 qs_scf_new_mos                     118  7.6    0.001    0.001   94.776   94.938
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   94.775   94.937
 ot_scf_mini                        118  9.6    0.003    0.004   90.051   90.132
 dbcsr_multiply_generic            2527 12.6    0.185    0.198   80.080   80.910
 multiply_cannon                   2527 13.6    0.586    0.616   57.065   61.579
 multiply_cannon_loop              2527 14.6    0.447    0.462   51.515   53.323
 init_scf_loop                       11  6.9    0.000    0.000   45.178   45.181
 ot_mini                            118 10.6    0.001    0.001   44.220   44.318
 prepare_preconditioner              11  7.9    0.000    0.000   40.991   41.017
 make_preconditioner                 11  8.9    0.000    0.000   40.991   41.017
 make_full_inverse_cholesky          11  9.9    0.016    0.027   38.664   39.005
 mp_waitall_1                    126780 16.7   29.593   36.809   29.593   36.809
 rebuild_ks_matrix                  129  8.3    0.001    0.001   32.622   32.783
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   32.621   32.783
 qs_ot_get_p                        129 10.4    0.001    0.001   32.123   32.225
 qs_ks_update_qs_env                129  7.6    0.001    0.001   29.461   29.611
 qs_ot_p2m_diag                      83 11.4    0.495    0.500   27.145   27.163
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   25.607   25.610
 cp_fm_cholesky_invert               11 10.9   24.168   24.177   24.168   24.177
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.571   23.646
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   21.503   21.514
 cp_fm_diag_elpa_base                83 14.4   21.178   21.320   21.490   21.501
 multiply_cannon_multrec          10108 15.6   10.497   14.451   17.804   21.391
 multiply_cannon_metrocomm3       10108 15.6    0.023    0.025   12.602   21.265
 make_m2s                          5054 13.6    0.067    0.073   18.329   20.641
 ot_diis_step                       118 11.6    0.023    0.035   20.503   20.504
 make_images                       5054 14.6    2.309    2.790   18.019   20.332
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.921   20.265
 apply_single                       129 13.6    0.001    0.001   19.921   20.264
 qs_rho_update_rho_low              129  7.7    0.001    0.001   17.507   17.554
 calculate_rho_elec                 129  8.7    0.258    0.269   17.507   17.554
 sum_up_and_integrate               129 10.3    0.183    0.193   17.223   17.275
 integrate_v_rspace                 129 11.3    0.004    0.004   17.040   17.102
 make_images_data                  5054 15.6    0.050    0.061   11.147   13.711
 hybrid_alltoall_any               5240 16.5    0.823    3.839   10.582   13.007
 multiply_cannon_sync_h2d         10108 15.6   11.574   12.321   11.574   12.321
 init_scf_run                        11  5.9    0.000    0.001   11.935   11.936
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.934   11.935
 pw_transfer                       1559 11.6    0.088    0.096   11.064   11.098
 cp_fm_cholesky_decompose            22 10.9   10.912   11.065   10.912   11.065
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011   10.837   10.874
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    9.577    9.637
 density_rs2pw                      129  9.7    0.006    0.006    8.561    9.482
 fft_wrap_pw1pw2_140                527 13.2    1.924    1.961    9.158    9.198
 multiply_cannon_metrocomm1       10108 15.6    0.028    0.029    5.885    8.873
 wfi_extrapolate                     11  7.9    0.001    0.001    8.866    8.867
 mp_allgather_i34                  2527 14.6    3.741    8.500    3.741    8.500
 grid_integrate_task_list           129 12.3    8.025    8.446    8.025    8.446
 dbcsr_mm_accdrv_process          20926 16.1    2.682    3.497    6.942    7.555
 mp_alltoall_d11v                  2423 14.1    6.599    7.472    6.599    7.472
 fft3d_ps                          1301 14.7    2.794    2.870    7.289    7.337
 rs_pw_transfer                    1054 12.0    0.012    0.013    6.008    6.931
 dbcsr_complete_redistribute        395 12.7    2.107    2.158    6.095    6.580
 calculate_dm_sparse                129  9.5    0.001    0.001    6.447    6.548
 grid_collocate_task_list           129  9.7    5.558    6.232    5.558    6.232
 potential_pw2rs                    129 12.3    0.027    0.028    5.891    5.913
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.518    5.539
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    5.340    5.343
 multiply_cannon_metrocomm4        7581 15.6    0.023    0.027    1.888    4.325
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.254    4.300
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.888    4.293
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    4.266    4.286
 mp_irecv_dv                      29086 15.9    1.856    4.257    1.856    4.257
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.192    4.252
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    4.110    4.237
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=210.667000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1388.272727, yerr=43.851176
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/20/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019187724288       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019187724288       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796577E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606413E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705500544       0.0%      0.0%    100.0%
 number of processed stacks               1947808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3442.6
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               3.174257E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   99400
 MPI messages size (bytes):
  total size                         1.127422E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.342272E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  44                  2883584
    131072 < size <=  4194304               44768              34745614336
   4194304 < size <= 16777216               43984             376564613120
  16777216 < size                           10032             716108613552
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3949                  59908.
 MP_Allreduce        10950                   1507.
 MP_Sync                86
 MP_Alltoall          1700               36954374.
 MP_SendRecv          1778                 218624.
 MP_ISendRecv         1778                 218624.
 MP_Wait              9728
 MP_ISend             6360                1080477.
 MP_IRecv             6360                1080477.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.043  330.138  330.139
 qs_mol_dyn_low                       1  2.0    0.003    0.003  329.561  329.575
 qs_forces                           11  3.9    0.004    0.004  329.459  329.464
 qs_energies                         11  4.9    0.002    0.002  319.738  319.755
 scf_env_do_scf                      11  5.9    0.001    0.001  296.089  296.104
 velocity_verlet                     10  3.0    0.001    0.001  234.825  234.834
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  160.609  160.611
 init_scf_loop                       11  6.9    0.000    0.000  135.193  135.197
 prepare_preconditioner              11  7.9    0.000    0.000  129.790  129.818
 make_preconditioner                 11  8.9    0.000    0.000  129.790  129.818
 make_full_inverse_cholesky          11  9.9    0.036    0.039  105.474  126.746
 qs_scf_new_mos                     116  7.6    0.001    0.001  105.822  105.973
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001  105.821  105.972
 ot_scf_mini                        116  9.6    0.003    0.004  100.826  100.883
 dbcsr_multiply_generic            2485 12.5    0.212    0.224   88.702   89.250
 cp_fm_upper_to_full                104 14.8   53.590   76.804   53.590   76.804
 multiply_cannon                   2485 13.5    0.705    0.752   60.766   61.207
 multiply_cannon_loop              2485 14.5    0.466    0.477   56.500   58.199
 ot_mini                            116 10.6    0.001    0.001   48.798   48.879
 dbcsr_complete_redistribute        393 12.7    3.971    4.017   30.613   43.393
 rebuild_ks_matrix                  127  8.3    0.001    0.001   40.898   40.948
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.018   40.897   40.947
 cp_fm_cholesky_invert               11 10.9   39.728   39.735   39.728   39.735
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   26.910   39.706
 qs_ks_update_qs_env                127  7.6    0.001    0.001   37.630   37.667
 mp_waitall_1                    102768 16.8   32.126   37.113   32.126   37.113
 transfer_fm_to_dbcsr                11  9.9    0.029    0.032   24.269   36.962
 qs_ot_get_p                        127 10.4    0.001    0.001   35.807   35.864
 mp_alltoall_i22                    712 14.1   22.011   34.900   22.011   34.900
 qs_ot_p2m_diag                      82 11.4    0.867    0.874   30.855   30.906
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   28.811   28.814
 qs_ot_get_derivative               116 11.6    0.002    0.002   27.924   27.991
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   24.879   24.881
 cp_fm_diag_elpa_base                82 14.4   20.325   22.067   24.873   24.874
 make_m2s                          4970 13.5    0.076    0.077   22.148   23.455
 make_images                       4970 14.5    3.691    3.848   21.668   22.975
 qs_rho_update_rho_low              127  7.7    0.001    0.001   22.665   22.682
 calculate_rho_elec                 127  8.7    0.477    0.478   22.664   22.681
 multiply_cannon_metrocomm3        9940 15.5    0.023    0.025   20.449   22.015
 sum_up_and_integrate               127 10.3    0.319    0.321   21.623   21.704
 integrate_v_rspace                 127 11.3    0.004    0.004   21.304   21.384
 ot_diis_step                       116 11.6    0.022    0.022   20.790   20.790
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.921   20.158
 apply_single                       127 13.6    0.001    0.001   19.921   20.158
 multiply_cannon_multrec           9940 15.5   10.484   12.254   17.914   17.996
 multiply_cannon_sync_h2d          9940 15.5   15.542   15.551   15.542   15.551
 make_images_data                  4970 15.5    0.056    0.062   12.360   14.731
 hybrid_alltoall_any               5155 16.4    1.289    3.008   12.031   14.378
 pw_transfer                       1535 11.6    0.093    0.094   13.709   13.721
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011   13.474   13.486
 init_scf_run                        11  5.9    0.000    0.001   13.370   13.371
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   13.370   13.371
 cp_fm_cholesky_decompose            22 10.9   12.000   12.037   12.000   12.037
 fft_wrap_pw1pw2_140                519 13.2    3.047    3.067   11.694   11.711
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   11.179   11.223
 mp_alltoall_d11v                  2401 14.1   10.175   10.829   10.175   10.829
 wfi_extrapolate                     11  7.9    0.001    0.001   10.114   10.114
 density_rs2pw                      127  9.7    0.005    0.006    9.730    9.867
 dbcsr_mm_accdrv_process          20590 16.0    3.762    5.614    7.192    9.046
 grid_integrate_task_list           127 12.3    8.792    9.005    8.792    9.005
 fft3d_ps                          1281 14.7    2.828    2.837    8.589    8.619
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    8.044    8.048
 calculate_dm_sparse                127  9.5    0.001    0.001    6.883    6.996
 rs_scatter_matrices                138  9.7    3.615    4.453    6.492    6.730
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.623    6.718
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=330.139000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2892.909091, yerr=156.751369
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/21/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.766000E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                419739       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   22952.9
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               1.259262E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.041   85.481   85.482
 qs_energies                          1  2.0    0.000    0.000   84.963   84.970
 ls_scf                               1  3.0    0.000    0.000   84.044   84.051
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.409   72.551
 multiply_cannon                    111  7.7    0.018    0.020   55.773   56.978
 multiply_cannon_loop               111  8.7    0.206    0.227   52.269   53.674
 ls_scf_main                          1  4.0    0.000    0.000   52.578   52.579
 density_matrix_trs4                  2  5.0    0.002    0.003   47.065   47.130
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.459   28.460
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.289   27.337
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.189   25.204
 mp_waitall_1                     11031 10.9   21.833   24.177   21.833   24.177
 multiply_cannon_multrec           2664  9.7    8.204    8.910   15.531   17.266
 multiply_cannon_sync_h2d          2664  9.7   13.984   16.426   13.984   16.426
 make_m2s                           222  7.7    0.008    0.010   13.104   13.652
 make_images                        222  8.7    0.099    0.108   13.082   13.632
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.011    9.172   11.497
 make_images_data                   222  9.7    0.004    0.005    7.631    8.134
 dbcsr_mm_accdrv_process           4760 10.4    0.507    0.628    6.943    7.950
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.330    7.948
 hybrid_alltoall_any                227 10.6    0.217    1.839    6.513    7.551
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.236    7.148    6.236    7.148
 calculate_norms                   4752  9.8    5.625    6.244    5.625    6.244
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.841    4.943
 mp_sum_l                           887  5.1    3.017    4.281    3.017    4.281
 arnoldi_extremal                     4  6.8    0.000    0.000    3.708    3.729
 arnoldi_normal_ev                    4  7.8    0.001    0.002    3.708    3.729
 build_subspace                      16  8.4    0.009    0.012    3.610    3.613
 make_images_sizes                  222  9.7    0.000    0.000    0.788    3.371
 mp_alltoall_i44                    222 10.7    0.788    3.371    0.788    3.371
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.201    3.206
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.014    2.033    3.104
 mp_irecv_dv                       6231 10.9    2.017    3.076    2.017    3.076
 ls_scf_post                          1  4.0    0.000    0.000    3.007    3.014
 ls_scf_store_result                  1  5.0    0.000    0.000    2.819    2.864
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.331    2.712
 dbcsr_merge_single_wm              555 10.7    0.474    0.602    2.323    2.704
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.477    2.689
 make_images_pack                   222  9.7    2.207    2.628    2.209    2.630
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.401    2.475
 dbcsr_matrix_vector_mult_local     304 10.0    2.047    2.435    2.049    2.437
 dbcsr_sort_data                    658 11.4    2.109    2.431    2.109    2.431
 buffer_matrices_ensure_size        222  8.7    1.799    2.072    1.799    2.072
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.866    1.868
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.857    1.858
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.857    1.858
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.482000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1137.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/22/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.588524E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                368848       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   26119.8
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.101535E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.061   91.105   91.118
 qs_energies                          1  2.0    0.000    0.000   90.552   90.556
 ls_scf                               1  3.0    0.000    0.001   89.232   89.235
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.120   75.447
 multiply_cannon                    111  7.7    0.029    0.038   53.194   56.630
 ls_scf_main                          1  4.0    0.000    0.004   54.875   54.880
 multiply_cannon_loop               111  8.7    0.116    0.122   49.931   52.794
 density_matrix_trs4                  2  5.0    0.002    0.006   49.079   49.313
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.810   30.811
 mp_waitall_1                      9105 10.9   21.229   30.742   21.229   30.742
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.581   29.660
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.167   27.182
 multiply_cannon_multrec           1332  9.7   13.104   16.613   22.316   26.951
 multiply_cannon_metrocomm3        1332  9.7    0.006    0.008   11.797   21.462
 make_m2s                           222  7.7    0.006    0.007   15.399   16.103
 make_images                        222  8.7    1.573    1.964   15.369   16.072
 dbcsr_mm_accdrv_process           4041 10.4    0.275    0.448    8.813   10.376
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.406    9.928    8.406    9.928
 make_images_data                   222  9.7    0.004    0.004    8.877    9.822
 hybrid_alltoall_any                227 10.6    0.521    2.485    8.297    9.132
 mp_sum_l                           887  5.1    5.233    8.096    5.233    8.096
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.234    7.853
 mp_irecv_dv                       3311 11.0    3.214    7.800    3.214    7.800
 calculate_norms                   2376  9.8    6.002    6.820    6.002    6.820
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.968    6.590
 multiply_cannon_sync_h2d          1332  9.7    4.827    6.211    4.827    6.211
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.074    5.276
 arnoldi_extremal                     4  6.8    0.000    0.000    4.689    4.713
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.689    4.712
 build_subspace                      16  8.4    0.014    0.021    4.428    4.431
 ls_scf_post                          1  4.0    0.000    0.001    3.548    3.552
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.145    3.382
 ls_scf_store_result                  1  5.0    0.000    0.000    3.241    3.372
 dbcsr_matrix_vector_mult_local     304 10.0    2.740    3.229    2.742    3.231
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    1.181    2.927
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.642    2.718
 mp_allgather_i34                   111  8.7    0.968    2.409    0.968    2.409
 make_images_pack                   222  9.7    2.017    2.381    2.020    2.383
 dbcsr_sort_data                    436 11.2    1.836    2.078    1.836    2.078
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.929    1.931
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.917    1.919
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.916    1.919
 dbcsr_data_new                    4174 10.1    1.608    1.839    1.608    1.839
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.118000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1707.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/23/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      8.404608E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                353133       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   27282.1
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.736669E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265470.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.042    0.072   93.980   93.982
 qs_energies                          1  2.0    0.000    0.000   93.347   93.351
 ls_scf                               1  3.0    0.000    0.001   91.935   91.941
 dbcsr_multiply_generic             111  6.7    0.016    0.017   75.848   76.134
 ls_scf_main                          1  4.0    0.000    0.001   57.401   57.405
 multiply_cannon                    111  7.7    0.041    0.079   52.501   56.412
 multiply_cannon_loop               111  8.7    0.100    0.105   48.918   52.636
 density_matrix_trs4                  2  5.0    0.003    0.007   51.279   51.475
 mp_waitall_1                      7281 11.0   23.160   32.690   23.160   32.690
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.965   30.967
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.700   29.800
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.312   27.325
 multiply_cannon_multrec            888  9.7   12.658   15.465   21.199   24.568
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.794   22.385
 make_m2s                           222  7.7    0.006    0.007   16.808   18.045
 make_images                        222  8.7    1.978    2.300   16.770   18.008
 hybrid_alltoall_any                227 10.6    0.621    2.869    9.099   10.516
 make_images_data                   222  9.7    0.003    0.004    9.461   10.498
 dbcsr_mm_accdrv_process           3754 10.4    0.235    0.416    8.061    9.275
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.689    8.859    7.689    8.859
 mp_sum_l                           887  5.1    5.006    8.170    5.006    8.170
 multiply_cannon_sync_h2d           888  9.7    6.026    7.398    6.026    7.398
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.447    7.149
 mp_irecv_dv                       2335 11.1    2.432    7.107    2.432    7.107
 multiply_cannon_metrocomm1         888  9.7    0.002    0.003    3.513    6.628
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.727    6.278
 arnoldi_extremal                     4  6.8    0.000    0.000    5.642    5.666
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.642    5.666
 build_subspace                      16  8.4    0.014    0.020    5.337    5.343
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.966    5.208
 calculate_norms                   1584  9.8    4.318    4.700    4.318    4.700
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.020    3.690    4.015
 mp_allgather_i34                   111  8.7    1.413    3.703    1.413    3.703
 dbcsr_matrix_vector_mult_local     304 10.0    3.011    3.589    3.013    3.591
 ls_scf_post                          1  4.0    0.000    0.001    3.569    3.574
 ls_scf_store_result                  1  5.0    0.000    0.000    3.308    3.394
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.963    3.072
 make_images_sizes                  222  9.7    0.000    0.000    1.043    2.229
 mp_alltoall_i44                    222 10.7    1.043    2.229    1.043    2.229
 dbcsr_sort_data                    325 11.1    1.860    2.141    1.860    2.141
 make_images_pack                   222  9.7    1.819    2.086    1.822    2.089
 dbcsr_data_release                9322 10.9    1.315    1.985    1.315    1.985
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.976    1.979
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.957    1.959
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.957    1.959
 dbcsr_finalize                     304  7.8    0.026    0.032    1.615    1.891
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.982000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2154.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/24/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     10.747127E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                369794       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   26053.0
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               3.329081E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.051   97.202   97.204
 qs_energies                          1  2.0    0.000    0.000   96.555   96.560
 ls_scf                               1  3.0    0.000    0.000   94.907   94.914
 dbcsr_multiply_generic             111  6.7    0.017    0.018   77.787   78.043
 ls_scf_main                          1  4.0    0.000    0.000   58.793   58.794
 multiply_cannon                    111  7.7    0.064    0.137   51.157   55.908
 density_matrix_trs4                  2  5.0    0.002    0.003   52.519   52.622
 multiply_cannon_loop               111  8.7    0.114    0.126   46.039   49.437
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.896   32.897
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.646   31.727
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.183   29.196
 mp_waitall_1                      6369 11.0   22.040   28.066   22.040   28.066
 multiply_cannon_multrec           1332  9.7   14.230   16.983   22.090   25.099
 make_m2s                           222  7.7    0.007    0.008   20.979   22.450
 make_images                        222  8.7    3.140    3.605   20.929   22.402
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    8.702   16.509
 make_images_data                   222  9.7    0.004    0.004   11.635   13.312
 hybrid_alltoall_any                227 10.6    0.797    3.729   10.862   12.668
 dbcsr_mm_accdrv_process           3641 10.4    0.212    0.406    7.487    8.981
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.113    8.573    7.113    8.573
 mp_sum_l                           887  5.1    4.095    7.730    4.095    7.730
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.133    6.136
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.075    6.057
 mp_irecv_dv                       3229 10.9    2.052    5.975    2.052    5.975
 multiply_cannon_sync_h2d          1332  9.7    5.518    5.974    5.518    5.974
 arnoldi_extremal                     4  6.8    0.000    0.000    5.914    5.932
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.914    5.932
 build_subspace                      16  8.4    0.014    0.020    5.565    5.572
 mp_allgather_i34                   111  8.7    2.242    4.787    2.242    4.787
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.569    4.736
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.525    4.682
 calculate_norms                   2376  9.8    4.187    4.532    4.187    4.532
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.020    3.973    4.181
 dbcsr_matrix_vector_mult_local     304 10.0    3.178    3.678    3.180    3.680
 dbcsr_sort_data                    658 11.4    3.030    3.370    3.030    3.370
 ls_scf_post                          1  4.0    0.000    0.000    3.218    3.223
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.779    3.173
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.112    3.165
 dbcsr_merge_single_wm              555 10.7    0.534    0.658    2.771    3.164
 ls_scf_store_result                  1  5.0    0.000    0.000    2.957    3.013
 dbcsr_data_release               10477 10.7    1.589    2.408    1.589    2.408
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.986    1.988
 dbcsr_finalize                     304  7.8    0.049    0.061    1.791    1.966
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.963    1.965
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.963    1.965
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.204000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2740.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/25/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     15.383312E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                336818       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28603.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               4.703191E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265558.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.070    0.097  100.176  100.178
 qs_energies                          1  2.0    0.000    0.000   99.236   99.237
 ls_scf                               1  3.0    0.000    0.000   97.296   97.302
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.308   78.491
 ls_scf_main                          1  4.0    0.000    0.000   62.620   62.621
 multiply_cannon                    111  7.7    0.102    0.180   55.385   61.064
 density_matrix_trs4                  2  5.0    0.002    0.003   55.313   55.397
 multiply_cannon_loop               111  8.7    0.069    0.075   50.992   52.704
 mp_waitall_1                      5436 11.0   27.026   31.905   27.026   31.905
 ls_scf_init_scf                      1  4.0    0.000    0.000   31.032   31.038
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.699   29.745
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.516   27.527
 multiply_cannon_multrec            444  9.7   13.927   16.224   20.953   22.952
 make_m2s                           222  7.7    0.004    0.005   18.126   20.499
 make_images                        222  8.7    3.718    4.421   18.065   20.439
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.411   16.813
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.196   13.445
 make_images_data                   222  9.7    0.003    0.004   10.210   12.660
 hybrid_alltoall_any                227 10.6    0.787    3.742   10.032   12.565
 dbcsr_mm_accdrv_process           3003 10.4    0.199    0.341    6.733    7.858
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.418    7.507    6.418    7.507
 multiply_cannon_sync_h2d           444  9.7    6.538    7.404    6.538    7.404
 mp_allgather_i34                   111  8.7    2.618    7.022    2.618    7.022
 arnoldi_extremal                     4  6.8    0.000    0.000    6.028    6.039
 arnoldi_normal_ev                    4  7.8    0.002    0.005    6.028    6.039
 build_subspace                      16  8.4    0.015    0.019    5.628    5.638
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.610    4.763
 mp_sum_l                           887  5.1    2.857    4.632    2.857    4.632
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.020    4.235    4.432
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.691    4.246
 mp_irecv_dv                       1241 11.2    1.672    4.213    1.672    4.213
 dbcsr_matrix_vector_mult_local     304 10.0    3.673    4.144    3.675    4.147
 make_images_sizes                  222  9.7    0.000    0.000    1.275    3.803
 mp_alltoall_i44                    222 10.7    1.275    3.802    1.275    3.802
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.673    3.767
 calculate_norms                    792  9.8    3.557    3.698    3.557    3.698
 ls_scf_post                          1  4.0    0.000    0.000    3.643    3.645
 ls_scf_store_result                  1  5.0    0.000    0.000    3.398    3.435
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.921    3.381
 dbcsr_finalize                     304  7.8    0.062    0.078    2.196    2.290
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.141    2.143
 dbcsr_merge_all                    275  8.9    0.473    0.528    2.046    2.130
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.108    2.110
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.108    2.110
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.178000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3678.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/26/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     30.358840E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                339931       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28341.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               8.690840E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284111.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.084    0.108  109.669  109.671
 qs_energies                          1  2.0    0.000    0.000  108.135  108.148
 ls_scf                               1  3.0    0.000    0.000  105.201  105.212
 dbcsr_multiply_generic             111  6.7    0.023    0.027   77.612   77.748
 ls_scf_main                          1  4.0    0.000    0.000   66.665   66.666
 density_matrix_trs4                  2  5.0    0.002    0.003   57.152   57.216
 multiply_cannon                    111  7.7    0.132    0.213   49.785   51.245
 multiply_cannon_loop               111  8.7    0.068    0.070   46.448   47.779
 ls_scf_init_scf                      1  4.0    0.000    0.000   34.834   34.834
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   33.201   33.226
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   30.361   30.372
 mp_waitall_1                      4527 11.1   22.226   25.819   22.226   25.819
 make_m2s                           222  7.7    0.005    0.005   23.981   24.833
 make_images                        222  8.7    4.596    4.992   23.875   24.725
 multiply_cannon_multrec            444  9.7   17.901   18.787   22.491   23.179
 hybrid_alltoall_any                227 10.6    1.664    3.648   12.953   15.704
 make_images_data                   222  9.7    0.003    0.003   13.123   15.473
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.498   11.443
 multiply_cannon_sync_h2d           444  9.7    8.867    8.990    8.867    8.990
 arnoldi_extremal                     4  6.8    0.000    0.000    8.015    8.031
 arnoldi_normal_ev                    4  7.8    0.003    0.009    8.015    8.031
 build_subspace                      16  8.4    0.025    0.035    7.452    7.466
 dbcsr_matrix_vector_mult           304  9.0    0.016    0.033    5.735    5.919
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.401    5.499
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.077    5.338
 dbcsr_matrix_vector_mult_local     304 10.0    5.000    5.318    5.002    5.321
 dbcsr_mm_accdrv_process           1814 10.4    0.208    0.316    4.422    4.552
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.123    4.258    4.123    4.258
 ls_scf_post                          1  4.0    0.000    0.000    3.702    3.714
 make_images_sizes                  222  9.7    0.000    0.000    1.520    3.697
 mp_alltoall_i44                    222 10.7    1.520    3.697    1.520    3.697
 ls_scf_store_result                  1  5.0    0.000    0.000    3.440    3.459
 calculate_norms                    792  9.8    3.222    3.282    3.222    3.282
 dbcsr_finalize                     304  7.8    0.082    0.089    3.093    3.187
 mp_allgather_i34                   111  8.7    0.982    3.159    0.982    3.159
 dbcsr_merge_all                    275  8.9    0.890    0.919    2.879    2.965
 dbcsr_complete_redistribute          5  7.6    1.431    1.483    2.840    2.939
 qs_energies_init_hamiltonians        1  3.0    0.002    0.002    2.904    2.904
 dbcsr_data_release               12724 10.6    2.324    2.845    2.324    2.845
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.480    2.592
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.570    2.572
 dbcsr_sort_data                    325 11.1    2.447    2.515    2.447    2.515
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.503    2.505
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.003    2.503    2.505
 dbcsr_new_transposed                 4  7.5    0.243    0.251    2.443    2.468
 mp_sum_l                           887  5.1    1.535    2.420    1.535    2.420
 mp_alltoall_d11v                    48  9.2    2.229    2.284    2.229    2.284
 dbcsr_frobenius_norm                74  6.6    2.056    2.131    2.199    2.236
 dbcsr_add_d                        103  6.2    0.000    0.000    2.132    2.209
 dbcsr_add_anytype                  103  7.2    0.860    0.891    2.132    2.209
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.671000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6835.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4dc27d601c3e5b0826783d31464cb7b82f8cb647_performance_tests/27/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32        7009386627072       0.0%      0.0%    100.0%
 flops     9 x     9 x    32        7335108845568       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        9866241589248       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        9884108906496       0.0%      0.0%    100.0%
 flops    22 x    22 x    32       13354440523776       0.0%      0.0%    100.0%
 flops    32 x    32 x     9       20607185977344       0.0%      0.0%    100.0%
 flops    32 x    32 x    22       25186560638976       0.0%      0.0%    100.0%
 flops     9 x    32 x    32       28458319085568       0.0%      0.0%    100.0%
 flops    22 x    32 x    32       34782389993472       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       42881542373376       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       55680402235392       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       55680402235392       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       72328573419520       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%      0.0%    100.0%
 flops max/rank                    733.641090E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        26899403712       0.0%      0.0%    100.0%
 number of processed stacks             118860288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     226.3
 marketing flops                   780.439111E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             585.650176E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  76559.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588              863268730.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.093    0.207  336.223  336.296
 qs_mol_dyn_low                       1  2.0    0.003    0.017  334.755  334.827
 qs_forces                            5  3.8    0.008    0.081  334.615  334.687
 qs_energies                          5  4.8    0.025    0.072  330.767  330.840
 scf_env_do_scf                       5  5.8    0.003    0.029  311.779  311.846
 scf_env_do_scf_inner_loop          105  6.6    0.003    0.013  270.641  270.702
 qs_scf_new_mos                     105  7.6    0.000    0.001  212.976  213.326
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  212.975  213.326
 ot_scf_mini                        105  9.6    0.003    0.005  202.525  202.811
 dbcsr_multiply_generic            1445 12.2    0.127    0.140  142.905  144.122
 velocity_verlet                      4  3.0    0.001    0.034  129.791  129.819
 multiply_cannon                   1445 13.2    0.280    0.291  119.246  123.103
 multiply_cannon_loop              1445 14.2    2.341    2.482  116.077  119.261
 qs_ot_get_p                        112 10.4    0.001    0.002  106.569  106.903
 qs_ot_p2m_diag                      40 11.0    0.020    0.031   93.189   93.286
 cp_dbcsr_syevd                      40 12.0    0.002    0.004   89.673   89.694
 cp_fm_syevd                         40 13.0    0.000    0.003   82.627   82.787
 cp_fm_redistribute_end              40 14.0   38.273   76.377   38.284   76.384
 cp_fm_syevd_base                    40 14.0   38.072   76.174   38.072   76.174
 ot_mini                            105 10.6    0.001    0.003   64.582   64.766
 mp_waitall_1                    488190 16.1   42.545   54.755   42.545   54.755
 multiply_cannon_multrec          69360 15.2   31.170   37.416   38.821   44.928
 qs_ot_get_derivative                55 11.6    0.001    0.001   42.638   42.874
 multiply_cannon_metrocomm3       69360 15.2    0.196    0.208   27.822   42.729
 init_scf_loop                        7  6.6    0.001    0.007   41.068   41.078
 rebuild_ks_matrix                  110  8.4    0.000    0.000   36.460   36.662
 qs_ks_build_kohn_sham_matrix       110  9.4    0.012    0.018   36.460   36.662
 prepare_preconditioner               7  7.6    0.000    0.002   35.017   35.062
 make_preconditioner                  7  8.6    0.000    0.012   35.017   35.062
 qs_ks_update_qs_env                112  7.6    0.001    0.001   33.497   33.668
 multiply_cannon_sync_h2d         69360 15.2   29.702   33.417   29.702   33.417
 qs_rho_update_rho_low              110  7.6    0.001    0.001   28.788   29.179
 calculate_rho_elec                 110  8.6    0.030    0.033   28.788   29.179
 rs_pw_transfer                     690 11.5    0.010    0.012   25.023   26.478
 make_full_inverse_cholesky           7  9.6    0.000    0.000   25.417   25.484
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.225   23.546
 apply_single                        62 13.6    0.000    0.000   23.225   23.546
 density_rs2pw                      110  9.6    0.006    0.008   21.621   22.943
 ot_new_cg_direction                 55 11.6    0.001    0.003   21.188   21.193
 cp_fm_cholesky_invert                7 10.6   16.596   16.616   16.596   16.616
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   15.842   16.134
 init_scf_run                         5  5.8    0.000    0.002   15.865   15.868
 scf_env_initial_rho_setup            5  6.8    0.001    0.003   15.865   15.868
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   15.427   15.599
 pw_transfer                       1645 12.4    0.085    0.112   14.990   15.313
 fft_wrap_pw1pw2                   1425 13.5    0.013    0.017   14.845   15.174
 sum_up_and_integrate                60 10.3    0.028    0.034   14.503   14.518
 mp_sum_l                          4764 12.2   13.087   14.492   13.087   14.492
 integrate_v_rspace                  60 11.3    0.002    0.030   14.475   14.490
 multiply_cannon_metrocomm1       69360 15.2    0.088    0.095    5.296   12.627
 calculate_dm_sparse                110  9.5    0.000    0.001   12.104   12.311
 check_diag                          80 13.5    8.589    8.883   12.100   12.283
 fft_wrap_pw1pw2_240                915 15.0    1.206    1.300   11.976   12.244
 qs_vxc_create                      110 10.4    0.002    0.005   11.657   11.719
 qs_ot_get_derivative_diag           18 12.0    0.000    0.000   11.208   11.339
 make_m2s                          2890 13.2    0.078    0.085   10.190   10.795
 make_images                       2890 14.2    0.242    0.262   10.084   10.690
 mp_sendrecv_dv                  168740 12.6   10.408   10.659   10.408   10.659
 rs_pw_transfer_RS2PW_30            110 11.6    1.539    1.627    9.963   10.587
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.003   10.449   10.466
 fft3d_pb                           915 16.0    2.386    2.655   10.018   10.398
 calculate_first_density_matrix       1  7.0    0.000    0.005   10.000   10.022
 potential_pw2rs                     60 12.3    0.003    0.003    9.907   10.009
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    9.742    9.841
 acc_transpose_blocks             69360 15.2    0.341    0.377    9.218    9.833
 make_full_single_inverse             7  9.6    0.001    0.006    9.141    9.187
 dbcsr_mm_accdrv_process         154766 15.8    3.872    4.215    7.527    8.421
 cp_fm_cholesky_decompose            14 10.2    8.251    8.258    8.251    8.258
 xc_rho_set_and_dset_create         110 12.4    0.076    0.099    7.946    8.217
 xc_vxc_pw_create                    60 11.3    0.039    0.049    7.913    7.976
 mp_alltoall_z22v                  2340 17.7    7.302    7.973    7.302    7.973
 acc_transpose_blocks_kernels     69360 16.2    0.818    0.884    7.433    7.858
 xc_pw_derive                       510 13.4    0.006    0.007    7.204    7.279
 jit_kernel_transpose                 5 15.0    6.614    6.993    6.614    6.993
 mp_alltoall_d11v                  1300 13.8    6.013    6.807    6.013    6.807
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=336.296000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.000000, yerr=2.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


========= END RESULTS ===========

CommitSHA: 4dc27d601c3e5b0826783d31464cb7b82f8cb647
Summary: empty
Status: OK