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


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 GIT Revision: 15b8176f3f1ac853f85861d42f1522ebe17008b3


################# 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 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
#              SIRIUS 7.3.2, 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 (12.01.2023)
#
# \
   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 ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${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"; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.2
USE_ELPA       := 2022.11.001
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.1.0
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.1
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.3.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.4
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_prefixed_scalapack.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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/01
 job id: 44216479
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/02
 job id: 44216480
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/03
 job id: 44216481
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/04
 job id: 44216483
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/05
 job id: 44216485
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/06
 job id: 44216487
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/07
 job id: 44216488
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/08
 job id: 44216489
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/09
 job id: 44216491
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/10
 job id: 44216492
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/11
 job id: 44216494
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/12
 job id: 44216496
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/13
 job id: 44216498
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/14
 job id: 44216503
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/15
 job id: 44216507
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/16
 job id: 44216510
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/17
 job id: 44216515
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/18
 job id: 44216518
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/19
 job id: 44216533
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/20
 job id: 44216544
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/21
 job id: 44216548
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/22
 job id: 44216555
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/23
 job id: 44216558
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/24
 job id: 44216559
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/25
 job id: 44216561
 --- 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/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/26
 job id: 44216562
 --- 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 ~~~~~~~

=== 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]"
=== END PLOTS (description) ===


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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          344                      9.
 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    0.021    0.034  134.894  134.895
 farming_run                          1  2.0  134.338  134.340  134.864  134.867
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.452696E+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              228                1113141.
 MP_Allreduce          485                2282278.
 MP_Sync                27
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split           8
 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    0.011    0.026  116.204  116.204
 qs_energies                          1  2.0    0.000    0.000  115.982  115.982
 mp2_main                             1  3.0    0.000    0.000  114.035  114.035
 mp2_gpw_main                         1  4.0    0.021    0.027  113.205  113.206
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.174   94.361   94.806
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   55.490   55.937
 mp2_eri_3c_integrate_gpw           272  7.0    0.153    0.172   41.806   47.223
 get_2c_integrals                     1  6.0    0.000    0.001   38.050   38.698
 integrate_v_rspace                 273  8.0    0.436    0.454   25.161   30.299
 pw_transfer                       6555 10.6    0.373    0.389   27.485   28.448
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.047   26.157   26.992
 grid_integrate_task_list           273  9.0   20.961   26.596   20.961   26.596
 fft_wrap_pw1pw2_100               2178 12.4    1.229    1.469   23.678   24.516
 compute_2c_integrals                 1  7.0    0.142    0.227   20.098   20.099
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.004   18.953   19.505
 mp2_eri_2c_integrate_gpw             1  9.0    2.380    2.463   18.950   19.504
 rpa_ri_compute_en                    1  5.0    0.004    0.006   18.736   18.954
 cp_fm_cholesky_decompose            12  8.2   17.928   18.545   17.928   18.545
 cholesky_decomp                      1  7.0    0.000    0.000   16.798   17.417
 fft3d_s                           5443 13.4   16.206   16.797   16.227   16.818
 ao_to_mo_and_store_B_mult_1        272  7.0   10.855   15.581   10.855   15.581
 calculate_wavefunction             272  8.0    5.426    5.574   12.573   13.172
 rpa_num_int                          1  6.0    0.000    0.001   10.584   10.584
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.533   10.583
 calc_mat_Q                           8  8.0    0.000    0.000    9.348    9.463
 contract_S_to_Q                      8  9.0    0.000    0.000    8.770    8.882
 calc_potential_gpw                 544  9.5    0.005    0.006    8.231    8.671
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.246    8.625
 potential_pw2rs                    545 10.0    0.107    0.108    7.748    8.496
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.359    8.449
 parallel_gemm_fm_cosma              14 10.1    8.359    8.449    8.359    8.449
 collocate_single_gaussian          272 10.0    0.041    0.043    7.508    7.801
 create_integ_mat                     1  6.0    0.006    0.008    7.606    7.606
 array2fm                             1  7.0    0.000    0.000    6.712    7.108
 pw_scatter_s                      2720 13.7    4.413    4.646    4.413    4.646
 pw_gather_s                       2722 13.2    3.897    4.263    3.897    4.263
 array2fm_buffer_send                 1  8.0    3.044    3.171    3.044    3.171
 pw_poisson_solve                   545 10.5    1.124    1.185    2.159    2.397
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.205605, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2724.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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          344                     10.
 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    0.026    0.038  395.845  395.845
 farming_run                          1  2.0  394.994  394.997  395.812  395.814
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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         897827141120       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                          249788822       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               1.223487E+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              703                 408373.
 MP_Allreduce         1821                  23730.
 MP_Sync                38
 MP_Alltoall            77                2368424.
 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    0.013    0.046  209.128  209.128
 qs_energies                          1  2.0    0.000    0.000  208.879  208.893
 scf_env_do_scf                       1  3.0    0.000    0.000  105.679  105.679
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  104.807  104.814
 rebuild_ks_matrix                    4  6.0    0.000    0.000  104.806  104.813
 qs_ks_build_kohn_sham_matrix         4  7.0    0.057    0.063  104.806  104.813
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.428  104.432
 integrate_four_center                4  9.0    0.145    0.458  104.428  104.431
 mp2_main                             1  3.0    0.000    0.000  102.909  102.923
 mp2_gpw_main                         1  4.0    0.036    0.059  102.053  102.067
 integrate_four_center_main           4 10.0    0.124    0.553   96.606   99.033
 integrate_four_center_bin          268 11.0   96.483   99.016   96.483   99.016
 init_scf_loop                        1  4.0    0.000    0.000   91.531   91.531
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.064   75.132   76.631
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   54.662   56.160
 mp2_eri_3c_integrate_gpw            91  7.0    0.146    0.165   42.395   47.262
 integrate_v_rspace                  95  8.0    0.398    0.569   28.746   33.452
 pw_transfer                       2240 10.6    0.145    0.162   29.909   30.405
 ao_to_mo_and_store_B_mult_1         91  7.0   10.581   30.077   10.581   30.077
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.020   28.920   29.437
 grid_integrate_task_list            95  9.0   24.043   28.945   24.043   28.945
 mp2_ri_gpw_compute_en                1  5.0    0.061    0.074   26.766   28.675
 fft_wrap_pw1pw2_100                730 12.4    1.272    1.480   26.648   27.129
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.843    1.891   24.614   24.625
 get_2c_integrals                     1  6.0    0.000    0.000   20.381   20.405
 compute_2c_integrals                 1  7.0    0.003    0.003   19.364   19.366
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.846   19.225
 mp2_eri_2c_integrate_gpw             1  9.0    1.744    1.859   18.845   19.224
 fft3d_s                           1823 13.4   18.429   18.832   18.442   18.845
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.146   14.146
 calculate_wavefunction              91  8.0    2.024    2.059    9.756   10.001
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.554    0.582    8.770    9.609
 potential_pw2rs                    186 10.0    0.034    0.035    8.620    9.243
 local_gemm                         172  8.0    8.216    9.048    8.216    9.048
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.222    8.592
 collocate_single_gaussian           91 10.0    0.017    0.021    7.878    8.162
 calc_potential_gpw                 182  9.5    0.002    0.002    7.903    8.142
 mp2_ri_gpw_compute_en_comm          22  7.0    0.516    0.539    7.611    7.942
 mp2_ri_gpw_compute_en_ener         172  7.0    6.345    6.440    6.345    6.440
 mp_sendrecv_dm3                   2068  8.0    5.601    5.935    5.601    5.935
 pw_gather_s                        912 13.2    4.910    5.415    4.910    5.415
 mp_sync                             38 10.4    2.511    5.104    2.511    5.104
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.066133, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             452.161536E+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        10249                    271.
 MP_Sync               580
 MP_Alltoall          2083                 405530.
 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    0.011    0.031   51.775   51.775
 qs_mol_dyn_low                       1  2.0    0.003    0.005   51.555   51.563
 qs_forces                           11  3.9    0.002    0.002   51.492   51.497
 qs_energies                         11  4.9    0.001    0.001   50.030   50.048
 scf_env_do_scf                      11  5.9    0.000    0.001   44.290   44.290
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   42.131   42.131
 dbcsr_multiply_generic            2286 12.5    0.093    0.097   33.157   33.507
 qs_scf_new_mos                     108  7.5    0.000    0.001   31.919   32.213
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   31.919   32.212
 ot_scf_mini                        108  9.5    0.002    0.002   30.279   30.451
 multiply_cannon                   2286 13.5    0.187    0.196   25.695   27.143
 multiply_cannon_loop              2286 14.5    1.478    1.558   25.009   26.444
 velocity_verlet                     10  3.0    0.001    0.001   25.144   25.145
 ot_mini                            108 10.5    0.001    0.001   19.201   19.461
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.250   16.449
 mp_waitall_1                    245248 16.5    8.383   14.207    8.383   14.207
 multiply_cannon_metrocomm3       54864 15.5    0.068    0.073    5.950   12.586
 multiply_cannon_multrec          54864 15.5    4.230    6.518    7.474   10.825
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.996    8.137
 qs_ks_build_kohn_sham_matrix       119  9.3    0.031    0.049    7.996    8.137
 multiply_cannon_sync_h2d         54864 15.5    5.907    7.324    5.907    7.324
 mp_sum_l                          7207 12.9    5.521    7.244    5.521    7.244
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.064    7.196
 qs_ot_get_p                        119 10.4    0.001    0.001    6.496    6.808
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.873    5.986
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.224    5.688
 sum_up_and_integrate               119 10.3    0.012    0.014    4.521    4.528
 init_scf_run                        11  5.9    0.000    0.001    4.525    4.525
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    4.524    4.525
 integrate_v_rspace                 119 11.3    0.002    0.002    4.509    4.517
 dbcsr_mm_accdrv_process          76910 16.1    1.162    1.827    3.166    4.438
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.251    4.362
 calculate_rho_elec                 119  8.7    0.011    0.017    4.250    4.362
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    3.704    3.772
 multiply_cannon_metrocomm1       54864 15.5    0.051    0.057    1.779    3.298
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.859    3.083
 apply_single                       119 13.6    0.000    0.000    2.859    3.083
 calculate_dm_sparse                119  9.5    0.000    0.001    2.856    3.002
 rs_pw_transfer                     974 11.9    0.012    0.013    2.748    2.906
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.855    2.856
 ot_diis_step                       108 11.5    0.006    0.006    2.675    2.675
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.651    2.651
 cp_fm_redistribute_end              50 14.0    2.413    2.629    2.418    2.630
 cp_fm_diag_elpa_base                50 14.0    0.211    2.542    0.211    2.550
 jit_kernel_multiply                 13 15.8    1.943    2.532    1.943    2.532
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.427    2.504
 density_rs2pw                      119  9.7    0.004    0.004    2.261    2.456
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.405    2.413
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.148    2.150
 grid_integrate_task_list           119 12.3    2.031    2.146    2.031    2.146
 acc_transpose_blocks             54864 15.5    0.228    0.250    1.712    2.144
 init_scf_loop                       11  6.9    0.000    0.000    2.140    2.141
 wfi_extrapolate                     11  7.9    0.001    0.001    2.061    2.061
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.920    1.963
 mp_sum_d                          4125 12.0    1.310    1.941    1.310    1.941
 pw_transfer                       1439 11.6    0.053    0.059    1.813    1.893
 potential_pw2rs                    119 12.3    0.004    0.004    1.869    1.879
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.736    1.821
 make_m2s                          4572 13.5    0.054    0.056    1.628    1.687
 make_images                       4572 14.5    0.133    0.139    1.546    1.603
 fft3d_ps                          1201 14.6    0.371    0.475    1.506    1.593
 mp_alltoall_d11v                  2130 13.8    1.270    1.448    1.270    1.448
 mp_waitany                       12084 13.8    1.238    1.433    1.238    1.433
 fft_wrap_pw1pw2_140                487 13.2    0.082    0.095    1.342    1.427
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.377    1.426
 grid_collocate_task_list           119  9.7    1.288    1.371    1.288    1.371
 dbcsr_dot_sd                      1205 11.9    0.051    0.061    0.716    1.134
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.775000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.454545, yerr=0.782030
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             489.582592E+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        10226                    305.
 MP_Sync               104
 MP_Alltoall          2060                1030452.
 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    0.049    0.051   39.677   39.677
 qs_mol_dyn_low                       1  2.0    0.003    0.004   39.375   39.382
 qs_forces                           11  3.9    0.005    0.010   38.636   38.643
 qs_energies                         11  4.9    0.001    0.001   36.956   36.965
 scf_env_do_scf                      11  5.9    0.000    0.001   31.297   31.297
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   28.862   28.862
 dbcsr_multiply_generic            2286 12.5    0.099    0.102   21.655   22.022
 qs_scf_new_mos                     108  7.5    0.001    0.001   19.702   19.946
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   19.701   19.945
 ot_scf_mini                        108  9.5    0.002    0.003   18.825   18.998
 velocity_verlet                     10  3.0    0.001    0.001   18.739   18.754
 multiply_cannon                   2286 13.5    0.207    0.218   16.786   18.329
 multiply_cannon_loop              2286 14.5    0.894    0.961   15.701   17.033
 ot_mini                            108 10.5    0.001    0.001   11.660   11.895
 mp_waitall_1                    200699 16.5    5.780   11.210    5.780   11.210
 multiply_cannon_metrocomm3       27432 15.5    0.068    0.070    4.306    9.862
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.213    9.389
 multiply_cannon_multrec          27432 15.5    1.982    4.591    6.143    9.137
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.177    7.331
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    7.177    7.331
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.341    6.479
 dbcsr_mm_accdrv_process          47894 16.0    3.207    5.609    4.092    6.140
 qs_ot_get_p                        119 10.4    0.001    0.001    4.308    4.537
 init_scf_run                        11  5.9    0.000    0.001    4.449    4.449
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    4.448    4.449
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.586    4.434
 sum_up_and_integrate               119 10.3    0.024    0.027    4.174    4.181
 integrate_v_rspace                 119 11.3    0.002    0.002    4.150    4.158
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.042    4.119
 apply_single                       119 13.6    0.000    0.000    3.041    4.119
 mp_sum_l                          7207 12.9    2.006    3.958    2.006    3.958
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.798    3.847
 calculate_rho_elec                 119  8.7    0.021    0.024    3.798    3.846
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.931    2.932
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.896    2.915
 rs_pw_transfer                     974 11.9    0.010    0.011    2.542    2.885
 multiply_cannon_sync_h2d         27432 15.5    2.195    2.881    2.195    2.881
 make_m2s                          4572 13.5    0.052    0.054    2.413    2.624
 make_images                       4572 14.5    0.200    0.239    2.324    2.532
 density_rs2pw                      119  9.7    0.004    0.004    2.126    2.492
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.466    2.466
 init_scf_loop                       11  6.9    0.000    0.000    2.414    2.414
 ot_diis_step                       108 11.5    0.010    0.011    2.399    2.400
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.351    2.353
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.100    2.191
 calculate_dm_sparse                119  9.5    0.000    0.000    2.110    2.180
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.131    2.179
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.145    2.146
 cp_fm_redistribute_end              50 14.0    1.777    2.123    1.780    2.124
 jit_kernel_multiply                 10 16.0    0.833    2.107    0.833    2.107
 cp_fm_diag_elpa_base                50 14.0    0.329    2.017    0.342    2.067
 pw_transfer                       1439 11.6    0.065    0.072    1.976    2.009
 grid_integrate_task_list           119 12.3    1.837    1.930    1.837    1.930
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.884    1.920
 potential_pw2rs                    119 12.3    0.006    0.006    1.900    1.908
 fft3d_ps                          1201 14.6    0.512    0.563    1.587    1.614
 acc_transpose_blocks             27432 15.5    0.108    0.113    1.252    1.581
 prepare_preconditioner              11  7.9    0.000    0.000    1.514    1.542
 make_preconditioner                 11  8.9    0.000    0.000    1.514    1.542
 fft_wrap_pw1pw2_140                487 13.2    0.078    0.084    1.492    1.528
 make_images_data                  4572 15.5    0.046    0.053    1.119    1.526
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.420    1.477
 hybrid_alltoall_any               4725 16.4    0.051    0.111    0.970    1.464
 wfi_extrapolate                     11  7.9    0.001    0.001    1.462    1.462
 grid_collocate_task_list           119  9.7    1.229    1.379    1.229    1.379
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.337    1.345
 mp_alltoall_d11v                  2130 13.8    1.150    1.331    1.150    1.331
 mp_allgather_i34                  2286 14.5    0.525    1.274    0.525    1.274
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.148    1.191
 mp_sum_d                          4125 12.0    0.552    0.994    0.552    0.994
 acc_transpose_blocks_kernels     27432 16.5    0.181    0.271    0.723    0.967
 qs_energies_init_hamiltonians       11  5.9    0.007    0.008    0.952    0.959
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.893    0.908
 rs_pw_transfer_RS2PW_140           130 11.5    0.139    0.147    0.532    0.876
 mp_waitany                        5720 13.7    0.512    0.859    0.512    0.859
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.677000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.636364, yerr=1.366663
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             522.973184E+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             3672                  62660.
 MP_Allreduce        10225                    303.
 MP_Sync               104
 MP_Alltoall          1821                1607811.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_comm_split          50
 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    0.028    0.088   32.639   32.641
 qs_mol_dyn_low                       1  2.0    0.003    0.003   32.366   32.373
 qs_forces                           11  3.9    0.001    0.002   31.627   31.628
 qs_energies                         11  4.9    0.004    0.025   30.035   30.038
 scf_env_do_scf                      11  5.9    0.003    0.020   25.306   25.308
 scf_env_do_scf_inner_loop          108  6.5    0.019    0.031   22.741   22.742
 dbcsr_multiply_generic            2286 12.5    0.092    0.096   16.166   16.256
 velocity_verlet                     10  3.0    0.001    0.001   15.842   15.864
 qs_scf_new_mos                     108  7.5    0.001    0.001   14.534   14.563
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   14.534   14.563
 ot_scf_mini                        108  9.5    0.002    0.004   13.821   13.845
 multiply_cannon                   2286 13.5    0.196    0.202   12.989   13.742
 multiply_cannon_loop              2286 14.5    0.632    0.666   12.227   12.998
 ot_mini                            108 10.5    0.001    0.001    8.568    8.593
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.088    7.114
 multiply_cannon_multrec          18288 15.5    1.957    2.895    6.765    7.046
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.416    6.431
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.018    6.416    6.431
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.652    5.666
 dbcsr_mm_accdrv_process          38222 16.0    4.052    5.275    4.724    5.613
 sum_up_and_integrate               119 10.3    0.030    0.031    3.971    3.975
 integrate_v_rspace                 119 11.3    0.003    0.013    3.940    3.948
 mp_waitall_1                    158411 16.6    2.537    3.709    2.537    3.709
 init_scf_run                        11  5.9    0.000    0.001    3.522    3.522
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.522    3.522
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.466    3.471
 calculate_rho_elec                 119  8.7    0.030    0.031    3.465    3.471
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.653    3.268
 qs_ot_get_p                        119 10.4    0.001    0.001    3.112    3.133
 init_scf_loop                       11  6.9    0.001    0.006    2.545    2.550
 rs_pw_transfer                     974 11.9    0.009    0.010    2.236    2.488
 multiply_cannon_metrocomm3       18288 15.5    0.044    0.046    1.445    2.367
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.021    2.332
 apply_single                       119 13.6    0.000    0.000    2.021    2.332
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.285    2.286
 density_rs2pw                      119  9.7    0.004    0.004    1.988    2.250
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.092    2.097
 pw_transfer                       1439 11.6    0.066    0.072    1.972    1.981
 grid_integrate_task_list           119 12.3    1.804    1.904    1.804    1.904
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.878    1.891
 make_m2s                          4572 13.5    0.044    0.045    1.734    1.876
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.833    1.833
 calculate_dm_sparse                119  9.5    0.000    0.000    1.796    1.805
 make_images                       4572 14.5    0.190    0.203    1.648    1.788
 potential_pw2rs                    119 12.3    0.007    0.008    1.724    1.730
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.710    1.712
 prepare_preconditioner              11  7.9    0.000    0.000    1.708    1.710
 make_preconditioner                 11  8.9    0.000    0.001    1.708    1.710
 multiply_cannon_sync_h2d         18288 15.5    1.407    1.657    1.407    1.657
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.562    1.645
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.619    1.620
 cp_fm_redistribute_end              50 14.0    1.208    1.601    1.209    1.601
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.570    1.577
 cp_fm_diag_elpa_base                50 14.0    0.376    1.527    0.390    1.571
 fft3d_ps                          1201 14.6    0.524    0.542    1.557    1.571
 fft_wrap_pw1pw2_140                487 13.2    0.091    0.094    1.514    1.527
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.515    1.524
 ot_diis_step                       108 11.5    0.011    0.011    1.457    1.457
 mp_sum_l                          7207 12.9    1.103    1.442    1.103    1.442
 grid_collocate_task_list           119  9.7    1.213    1.359    1.213    1.359
 acc_transpose_blocks             18288 15.5    0.075    0.076    1.239    1.273
 jit_kernel_multiply                  7 16.1    0.620    1.253    0.620    1.253
 wfi_extrapolate                     11  7.9    0.001    0.001    1.180    1.180
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.175    1.180
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.953    0.954
 make_images_data                  4572 15.5    0.046    0.051    0.777    0.938
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.855    0.875
 hybrid_alltoall_any               4725 16.4    0.055    0.113    0.667    0.861
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.836    0.837
 acc_transpose_blocks_kernels     18288 16.5    0.209    0.219    0.801    0.825
 mp_waitany                        9880 13.7    0.520    0.794    0.520    0.794
 rs_pw_transfer_RS2PW_140           130 11.5    0.119    0.122    0.514    0.767
 mp_alltoall_d11v                  2130 13.8    0.655    0.759    0.655    0.759
 mp_alltoall_z22v                  1201 16.6    0.639    0.740    0.639    0.740
 mp_sum_dm                          438  4.9    0.716    0.740    0.716    0.740
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.652    0.738
 md_write_output                     11  3.9    0.023    0.715    0.024    0.727
 md_output                           10  3.0    0.000    0.000    0.025    0.725
 update_particle_set                 20  4.0    0.000    0.000    0.701    0.723
 cp_fm_cholesky_invert               11 10.9    0.702    0.706    0.702    0.706
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.641000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.181818, yerr=1.945540
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             558.612480E+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             3672                  62659.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_comm_split          50
 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    0.013    0.029   35.403   35.403
 qs_mol_dyn_low                       1  2.0    0.003    0.007   35.140   35.248
 qs_forces                           11  3.9    0.020    0.027   34.923   34.930
 qs_energies                         11  4.9    0.001    0.001   33.179   33.185
 scf_env_do_scf                      11  5.9    0.000    0.001   28.169   28.171
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   24.669   24.669
 dbcsr_multiply_generic            2286 12.5    0.099    0.100   17.931   18.058
 velocity_verlet                     10  3.0    0.001    0.001   18.021   18.029
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.079   16.137
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.079   16.137
 ot_scf_mini                        108  9.5    0.002    0.003   15.139   15.190
 multiply_cannon                   2286 13.5    0.223    0.249   14.406   15.189
 multiply_cannon_loop              2286 14.5    0.934    0.964   13.454   14.052
 ot_mini                            108 10.5    0.001    0.001    9.199    9.262
 multiply_cannon_multrec          27432 15.5    2.323    2.974    8.548    8.919
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.378    7.430
 dbcsr_mm_accdrv_process          47916 15.9    5.175    6.905    6.132    7.320
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.640    6.692
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.640    6.691
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.899    5.943
 sum_up_and_integrate               119 10.3    0.035    0.038    3.859    3.867
 integrate_v_rspace                 119 11.3    0.002    0.002    3.823    3.832
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.629    3.662
 calculate_rho_elec                 119  8.7    0.040    0.046    3.629    3.661
 init_scf_run                        11  5.9    0.000    0.001    3.656    3.656
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    3.656    3.656
 qs_ot_get_p                        119 10.4    0.001    0.001    3.412    3.481
 init_scf_loop                       11  6.9    0.000    0.000    3.476    3.476
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.843    3.167
 prepare_preconditioner              11  7.9    0.000    0.000    2.548    2.557
 make_preconditioner                 11  8.9    0.000    0.000    2.548    2.557
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.162    2.486
 mp_waitall_1                    137007 16.6    1.888    2.410    1.888    2.410
 make_m2s                          4572 13.5    0.054    0.056    2.205    2.326
 rs_pw_transfer                     974 11.9    0.009    0.010    2.106    2.298
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.269    2.271
 density_rs2pw                      119  9.7    0.004    0.004    2.050    2.236
 make_images                       4572 14.5    0.271    0.331    2.097    2.216
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.977    2.163
 apply_single                       119 13.6    0.000    0.000    1.976    2.162
 pw_transfer                       1439 11.6    0.066    0.072    2.073    2.111
 calculate_dm_sparse                119  9.5    0.000    0.000    2.031    2.093
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.066    2.075
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.979    2.022
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.931    1.957
 grid_integrate_task_list           119 12.3    1.820    1.918    1.820    1.918
 jit_kernel_multiply                 10 15.8    0.897    1.821    0.897    1.821
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.782    1.783
 ot_diis_step                       108 11.5    0.012    0.012    1.781    1.782
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.750    1.750
 fft3d_ps                          1201 14.6    0.559    0.606    1.653    1.694
 fft_wrap_pw1pw2_140                487 13.2    0.088    0.096    1.609    1.656
 potential_pw2rs                    119 12.3    0.008    0.009    1.626    1.630
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.606    1.621
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.498    1.499
 cp_fm_redistribute_end              50 14.0    0.992    1.473    0.993    1.473
 acc_transpose_blocks             27432 15.5    0.112    0.114    1.447    1.468
 cp_fm_diag_elpa_base                50 14.0    0.459    1.408    0.478    1.446
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.842    1.395
 grid_collocate_task_list           119  9.7    1.221    1.351    1.221    1.351
 wfi_extrapolate                     11  7.9    0.001    0.001    1.337    1.337
 mp_sum_l                          7207 12.9    0.896    1.235    0.896    1.235
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.213    1.225
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.100    1.119
 cp_fm_upper_to_full                 72 13.5    0.792    1.098    0.792    1.098
 qs_energies_init_hamiltonians       11  5.9    0.018    0.019    1.089    1.089
 multiply_cannon_sync_h2d         27432 15.5    0.995    1.063    0.995    1.063
 dbcsr_complete_redistribute        329 12.2    0.120    0.143    0.783    1.052
 make_images_data                  4572 15.5    0.046    0.050    0.856    1.002
 hybrid_alltoall_any               4725 16.4    0.062    0.152    0.731    0.918
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.790    0.868
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.831    0.836
 acc_transpose_blocks_kernels     27432 16.5    0.267    0.275    0.824    0.832
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.564    0.828
 mp_alltoall_d11v                  2130 13.8    0.725    0.806    0.725    0.806
 cp_fm_cholesky_invert               11 10.9    0.777    0.780    0.777    0.780
 mp_alltoall_z22v                  1201 16.6    0.677    0.717    0.677    0.717
 mp_alltoall_i22                    627 13.8    0.426    0.716    0.426    0.716
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.403000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.909091, yerr=3.315379
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             597.745664E+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             3672                  62658.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_comm_split          50
 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    0.013    0.035   28.400   28.401
 qs_mol_dyn_low                       1  2.0    0.003    0.004   28.233   28.240
 qs_forces                           11  3.9    0.002    0.002   27.520   27.520
 qs_energies                         11  4.9    0.001    0.001   25.813   25.815
 scf_env_do_scf                      11  5.9    0.000    0.001   21.050   21.050
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   18.629   18.629
 velocity_verlet                     10  3.0    0.001    0.001   14.793   14.837
 dbcsr_multiply_generic            2286 12.5    0.092    0.095   11.988   12.067
 qs_scf_new_mos                     108  7.5    0.001    0.001   10.654   10.681
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   10.653   10.680
 multiply_cannon                   2286 13.5    0.232    0.239    9.601   10.016
 ot_scf_mini                        108  9.5    0.002    0.002    9.987   10.014
 multiply_cannon_loop              2286 14.5    0.328    0.337    8.710    8.885
 multiply_cannon_multrec           9144 15.5    1.614    1.872    5.945    6.170
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.963    5.984
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.962    5.984
 ot_mini                            108 10.5    0.001    0.001    5.549    5.578
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.311    5.330
 dbcsr_mm_accdrv_process          12550 15.8    3.323    4.136    4.230    4.321
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.269    4.296
 sum_up_and_integrate               119 10.3    0.038    0.041    3.644    3.649
 integrate_v_rspace                 119 11.3    0.002    0.003    3.606    3.611
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.536    3.543
 calculate_rho_elec                 119  8.7    0.060    0.061    3.536    3.542
 init_scf_run                        11  5.9    0.000    0.001    3.344    3.344
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    3.344    3.344
 qs_ot_get_p                        119 10.4    0.001    0.001    2.701    2.741
 init_scf_loop                       11  6.9    0.000    0.000    2.401    2.402
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.233    2.234
 pw_transfer                       1439 11.6    0.066    0.069    2.138    2.150
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.044    2.058
 density_rs2pw                      119  9.7    0.004    0.004    1.859    1.996
 grid_integrate_task_list           119 12.3    1.839    1.928    1.839    1.928
 mp_waitall_1                    115863 16.7    1.255    1.828    1.255    1.828
 calculate_dm_sparse                119  9.5    0.000    0.000    1.800    1.822
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.817    1.820
 make_m2s                          4572 13.5    0.034    0.035    1.655    1.805
 jit_kernel_multiply                  9 15.7    0.870    1.768    0.870    1.768
 rs_pw_transfer                     974 11.9    0.008    0.008    1.609    1.749
 fft3d_ps                          1201 14.6    0.562    0.574    1.702    1.715
 fft_wrap_pw1pw2_140                487 13.2    0.087    0.090    1.702    1.714
 make_images                       4572 14.5    0.268    0.305    1.566    1.714
 prepare_preconditioner              11  7.9    0.000    0.000    1.657    1.662
 make_preconditioner                 11  8.9    0.000    0.000    1.657    1.662
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.628    1.628
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.550    1.575
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.551    1.553
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.538    1.551
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.388    1.397
 grid_collocate_task_list           119  9.7    1.271    1.393    1.271    1.393
 potential_pw2rs                    119 12.3    0.010    0.010    1.382    1.386
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.355    1.355
 cp_fm_redistribute_end              50 14.0    0.674    1.332    0.675    1.333
 cp_fm_diag_elpa_base                50 14.0    0.612    1.264    0.657    1.320
 ot_diis_step                       108 11.5    0.012    0.013    1.268    1.268
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.225    1.231
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.215    1.216
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.140    1.158
 apply_single                       119 13.6    0.000    0.000    1.140    1.158
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.088    1.103
 wfi_extrapolate                     11  7.9    0.001    0.001    1.063    1.063
 hybrid_alltoall_any               4725 16.4    0.063    0.176    0.752    0.977
 make_images_data                  4572 15.5    0.040    0.044    0.770    0.938
 acc_transpose_blocks              9144 15.5    0.038    0.039    0.912    0.923
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.865    0.919
 mp_alltoall_d11v                  2130 13.8    0.756    0.836    0.756    0.836
 cp_fm_cholesky_invert               11 10.9    0.830    0.832    0.830    0.832
 multiply_cannon_sync_h2d          9144 15.5    0.710    0.789    0.710    0.789
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.773    0.775
 qs_env_update_s_mstruct             11  6.9    0.003    0.004    0.672    0.724
 mp_sum_dm                          438  4.9    0.668    0.716    0.668    0.716
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.697    0.706
 md_write_output                     11  3.9    0.043    0.670    0.046    0.703
 md_output                           10  3.0    0.000    0.000    0.046    0.702
 update_particle_set                 20  4.0    0.000    0.000    0.655    0.699
 acc_transpose_blocks_kernels      9144 16.5    0.117    0.120    0.672    0.679
 mp_alltoall_z22v                  1201 16.6    0.587    0.645    0.587    0.645
 mp_allgather_i34                  2286 14.5    0.225    0.615    0.225    0.615
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.304    0.603
 yz_to_x                            606 15.1    0.266    0.276    0.575    0.594
 qs_create_task_list                 11  7.9    0.000    0.000    0.542    0.568
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.401000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.636364, yerr=3.548949
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             744.927232E+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        10074                    433.
 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    0.044   41.049   41.050
 qs_mol_dyn_low                       1  2.0    0.003    0.004   40.757   40.812
 qs_forces                           11  3.9    0.002    0.002   40.692   40.693
 qs_energies                         11  4.9    0.001    0.001   38.717   38.721
 scf_env_do_scf                      11  5.9    0.001    0.001   32.872   32.872
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.010   25.141   25.142
 velocity_verlet                     10  3.0    0.001    0.001   23.070   23.075
 dbcsr_multiply_generic            2286 12.5    0.099    0.101   17.057   17.232
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.373   15.475
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.372   15.474
 ot_scf_mini                        108  9.5    0.002    0.002   14.303   14.405
 multiply_cannon                   2286 13.5    0.304    0.311   13.441   14.307
 multiply_cannon_loop              2286 14.5    0.341    0.347   12.216   13.121
 ot_mini                            108 10.5    0.001    0.001    8.572    8.691
 multiply_cannon_multrec           9144 15.5    3.415    4.937    8.494    8.558
 init_scf_loop                       11  6.9    0.000    0.000    7.703    7.706
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.309    7.452
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.309    7.451
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.611    6.741
 prepare_preconditioner              11  7.9    0.000    0.000    6.696    6.709
 make_preconditioner                 11  8.9    0.000    0.000    6.696    6.709
 qs_ot_get_derivative               108 11.5    0.001    0.001    6.576    6.678
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.264    6.588
 dbcsr_mm_accdrv_process          12550 15.8    3.935    5.555    4.957    6.298
 cp_fm_upper_to_full                 72 14.2    3.151    4.523    3.151    4.523
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.293    4.345
 calculate_rho_elec                 119  8.7    0.118    0.121    4.293    4.345
 sum_up_and_integrate               119 10.3    0.065    0.066    4.011    4.017
 integrate_v_rspace                 119 11.3    0.003    0.003    3.945    3.953
 init_scf_run                        11  5.9    0.000    0.001    3.823    3.823
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.822    3.822
 qs_ot_get_p                        119 10.4    0.001    0.001    3.080    3.219
 mp_waitall_1                     94719 16.7    2.207    3.160    2.207    3.160
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.434    2.824
 pw_transfer                       1439 11.6    0.069    0.069    2.801    2.805
 dbcsr_complete_redistribute        329 12.2    0.286    0.291    1.949    2.754
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.702    2.706
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.648    2.449
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.135    2.435
 apply_single                       119 13.6    0.000    0.000    2.135    2.434
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.346    2.401
 fft3d_ps                          1201 14.6    0.594    0.605    2.326    2.330
 fft_wrap_pw1pw2_140                487 13.2    0.095    0.096    2.292    2.299
 make_m2s                          4572 13.5    0.038    0.038    2.133    2.287
 calculate_dm_sparse                119  9.5    0.000    0.000    2.183    2.235
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.426    2.222
 mp_alltoall_i22                    627 13.8    1.404    2.211    1.404    2.211
 density_rs2pw                      119  9.7    0.004    0.004    2.176    2.191
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    1.293    2.170
 make_images                       4572 14.5    0.353    0.385    2.012    2.165
 grid_integrate_task_list           119 12.3    2.057    2.066    2.057    2.066
 ot_diis_step                       108 11.5    0.014    0.014    1.972    1.972
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    1.850    1.851
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.761    1.762
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.756    1.757
 jit_kernel_multiply                 10 15.5    0.995    1.719    0.995    1.719
 mp_sum_l                          7207 12.9    0.945    1.688    0.945    1.688
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.628    1.680
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.583    1.584
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.523    1.557
 grid_collocate_task_list           119  9.7    1.487    1.504    1.487    1.504
 rs_pw_transfer                     974 11.9    0.009    0.009    1.400    1.420
 potential_pw2rs                    119 12.3    0.014    0.014    1.415    1.418
 cp_fm_cholesky_invert               11 10.9    1.383    1.386    1.383    1.386
 wfi_extrapolate                     11  7.9    0.001    0.001    1.353    1.353
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.259    1.311
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.308    1.308
 cp_fm_diag_elpa_base                50 14.0    1.167    1.217    1.307    1.307
 hybrid_alltoall_any               4725 16.4    0.087    0.148    1.029    1.212
 make_images_data                  4572 15.5    0.045    0.047    0.970    1.153
 mp_alltoall_d11v                  2130 13.8    1.082    1.148    1.082    1.148
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.114    1.133
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.095    1.117
 multiply_cannon_sync_h2d          9144 15.5    1.045    1.047    1.045    1.047
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.981    1.019
 qs_create_task_list                 11  7.9    0.000    0.001    0.936    0.949
 generate_qs_task_list               11  8.9    0.371    0.389    0.936    0.949
 yz_to_x                            606 15.1    0.460    0.473    0.926    0.936
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.910    0.923
 acc_transpose_blocks              9144 15.5    0.037    0.038    0.894    0.900
 mp_alltoall_z22v                  1201 16.6    0.778    0.821    0.778    0.821
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.050000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=700.090909, yerr=13.957432
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             502.038528E+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             3521                  65372.
 MP_Allreduce         9840                    486.
 MP_Sync               100
 MP_Alltoall          1938                1379060.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_comm_split          48
 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    0.044    0.056   82.959   82.960
 qs_mol_dyn_low                       1  2.0    0.003    0.006   82.565   82.575
 qs_forces                           11  3.9    0.002    0.002   82.500   82.500
 qs_energies                         11  4.9    0.001    0.002   79.651   79.664
 scf_env_do_scf                      11  5.9    0.000    0.001   70.785   70.788
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   65.347   65.348
 dbcsr_multiply_generic            2055 12.4    0.105    0.110   51.853   52.049
 qs_scf_new_mos                      99  7.5    0.000    0.001   47.999   48.111
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   47.999   48.110
 ot_scf_mini                         99  9.5    0.002    0.002   45.606   45.665
 multiply_cannon                   2055 13.4    0.180    0.187   42.402   43.165
 multiply_cannon_loop              2055 14.4    1.536    1.585   41.454   42.244
 velocity_verlet                     10  3.0    0.001    0.001   41.876   41.877
 ot_mini                             99 10.5    0.001    0.001   27.657   27.750
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.819   20.903
 multiply_cannon_multrec          49320 15.4   12.144   13.044   17.178   17.911
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.542   14.638
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   14.541   14.638
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.761   12.844
 mp_waitall_1                    220248 16.4   11.306   12.445   11.306   12.445
 multiply_cannon_sync_h2d         49320 15.4    9.975   10.558    9.975   10.558
 qs_ot_get_p                        110 10.4    0.001    0.001    9.477    9.595
 multiply_cannon_metrocomm3       49320 15.4    0.079    0.084    6.926    7.834
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.154    7.683
 apply_single                       110 13.6    0.000    0.001    7.154    7.682
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.078    7.605
 sum_up_and_integrate               110 10.3    0.036    0.043    7.071    7.085
 integrate_v_rspace                 110 11.3    0.002    0.003    7.034    7.057
 init_scf_run                        11  5.9    0.000    0.001    6.847    6.847
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    6.847    6.847
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.784    6.835
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.596    6.737
 calculate_rho_elec                 110  8.6    0.021    0.026    6.595    6.736
 ot_diis_step                        99 11.5    0.005    0.006    6.547    6.547
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.322    6.352
 mp_sum_l                          6514 12.8    5.224    5.980    5.224    5.980
 init_scf_loop                       11  6.9    0.000    0.000    5.412    5.412
 cp_dbcsr_syevd                      48 12.0    0.002    0.002    5.357    5.357
 dbcsr_mm_accdrv_process          87628 16.1    2.081    2.185    4.913    5.215
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.908    4.909
 cp_fm_redistribute_end              48 14.0    4.286    4.886    4.290    4.887
 cp_fm_diag_elpa_base                48 14.0    0.591    4.745    0.595    4.777
 rs_pw_transfer                     902 11.9    0.012    0.013    3.583    4.184
 wfi_extrapolate                     11  7.9    0.001    0.001    3.997    3.997
 density_rs2pw                      110  9.6    0.004    0.005    3.390    3.985
 calculate_dm_sparse                110  9.5    0.001    0.001    3.768    3.899
 make_m2s                          4110 13.4    0.061    0.067    3.767    3.873
 make_images                       4110 14.4    0.177    0.191    3.672    3.782
 multiply_cannon_metrocomm1       49320 15.4    0.060    0.063    2.601    3.623
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.557    3.564
 grid_integrate_task_list           110 12.3    3.252    3.403    3.252    3.403
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.243    3.290
 pw_transfer                       1331 11.6    0.055    0.069    3.223    3.281
 prepare_preconditioner              11  7.9    0.000    0.000    3.253    3.268
 make_preconditioner                 11  8.9    0.000    0.000    3.253    3.268
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.212    3.256
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    3.134    3.195
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.043    3.076
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.762    2.768
 fft_wrap_pw1pw2_140                451 13.1    0.172    0.192    2.679    2.747
 fft3d_ps                          1111 14.6    0.778    0.878    2.660    2.712
 potential_pw2rs                    110 12.3    0.006    0.007    2.590    2.608
 jit_kernel_multiply                 13 15.9    2.549    2.580    2.549    2.580
 mp_waitany                       14300 13.8    1.790    2.520    1.790    2.520
 mp_alltoall_d11v                  2046 13.8    2.057    2.480    2.057    2.480
 grid_collocate_task_list           110  9.6    2.083    2.302    2.083    2.302
 acc_transpose_blocks             49320 15.4    0.224    0.236    2.166    2.246
 mp_sum_d                          3879 11.9    1.479    1.998    1.479    1.998
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.921    1.941
 make_images_data                  4110 15.4    0.044    0.047    1.736    1.884
 hybrid_alltoall_any               4261 16.3    0.082    0.482    1.510    1.809
 cp_fm_cholesky_invert               11 10.9    1.768    1.771    1.768    1.771
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.650    1.678
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.960000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.296242
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             587.038720E+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             3521                  65587.
 MP_Allreduce         9839                    562.
 MP_Sync               100
 MP_Alltoall          1717                2464264.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_comm_split          48
 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    0.033    0.048   68.810   68.811
 qs_mol_dyn_low                       1  2.0    0.003    0.004   68.432   68.442
 qs_forces                           11  3.9    0.003    0.005   68.366   68.366
 qs_energies                         11  4.9    0.009    0.054   65.038   65.041
 scf_env_do_scf                      11  5.9    0.001    0.001   56.194   56.197
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.619   48.620
 dbcsr_multiply_generic            2055 12.4    0.113    0.118   37.358   37.494
 velocity_verlet                     10  3.0    0.001    0.001   36.019   36.020
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.249   32.369
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.248   32.368
 multiply_cannon                   2055 13.4    0.223    0.244   30.888   32.029
 ot_scf_mini                         99  9.5    0.003    0.004   30.604   30.711
 multiply_cannon_loop              2055 14.4    0.923    0.944   29.612   30.570
 ot_mini                             99 10.5    0.001    0.001   17.990   18.119
 multiply_cannon_multrec          24660 15.4    7.636    9.385   13.816   15.537
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.837   13.928
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.023   13.836   13.928
 qs_ot_get_derivative                99 11.5    0.001    0.002   12.213   12.329
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.189   12.264
 mp_waitall_1                    176588 16.5    7.493   10.147    7.493   10.147
 multiply_cannon_sync_h2d         24660 15.4    7.025    8.117    7.025    8.117
 multiply_cannon_metrocomm3       24660 15.4    0.069    0.070    5.111    7.783
 init_scf_loop                       11  6.9    0.001    0.008    7.540    7.541
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.493    7.217
 apply_single                       110 13.6    0.000    0.001    6.492    7.217
 sum_up_and_integrate               110 10.3    0.053    0.059    6.645    6.656
 integrate_v_rspace                 110 11.3    0.002    0.005    6.592    6.605
 dbcsr_mm_accdrv_process          52282 16.1    4.663    5.604    6.018    6.313
 init_scf_run                        11  5.9    0.000    0.001    6.210    6.211
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    6.210    6.210
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.194    6.202
 calculate_rho_elec                 110  8.6    0.039    0.047    6.193    6.201
 qs_ot_get_p                        110 10.4    0.001    0.001    6.009    6.170
 ot_diis_step                        99 11.5    0.010    0.010    5.731    5.731
 prepare_preconditioner              11  7.9    0.000    0.000    5.492    5.510
 make_preconditioner                 11  8.9    0.001    0.004    5.492    5.510
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.599    5.327
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.063    5.222
 make_m2s                          4110 13.4    0.057    0.060    4.065    4.544
 make_images                       4110 14.4    0.399    0.443    3.956    4.432
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.176    4.197
 pw_transfer                       1331 11.6    0.066    0.073    3.734    3.878
 density_rs2pw                      110  9.6    0.004    0.005    3.321    3.829
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.627    3.774
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.756    3.756
 wfi_extrapolate                     11  7.9    0.001    0.001    3.513    3.513
 rs_pw_transfer                     902 11.9    0.012    0.014    2.951    3.510
 grid_integrate_task_list           110 12.3    3.157    3.347    3.157    3.347
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.325    3.327
 fft_wrap_pw1pw2_140                451 13.1    0.203    0.220    3.117    3.268
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.247    3.249
 cp_fm_redistribute_end              48 14.0    2.430    3.223    2.432    3.224
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.125    3.192
 cp_fm_diag_elpa_base                48 14.0    0.759    3.084    0.790    3.169
 fft3d_ps                          1111 14.6    1.099    1.313    2.978    3.113
 calculate_dm_sparse                110  9.5    0.001    0.001    2.942    2.970
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.914    2.957
 hybrid_alltoall_any               4261 16.3    0.103    0.444    2.061    2.832
 make_images_data                  4110 15.4    0.048    0.052    2.294    2.792
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.608    2.612
 cp_fm_cholesky_invert               11 10.9    2.542    2.549    2.542    2.549
 grid_collocate_task_list           110  9.6    2.051    2.480    2.051    2.480
 potential_pw2rs                    110 12.3    0.008    0.008    2.437    2.450
 mp_sum_l                          6514 12.8    1.786    2.307    1.786    2.307
 mp_alltoall_d11v                  2046 13.8    1.743    2.004    1.743    2.004
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.924    1.945
 qs_energies_init_hamiltonians       11  5.9    0.002    0.011    1.908    1.910
 mp_waitany                       10164 13.8    1.236    1.831    1.236    1.831
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.812    1.826
 jit_kernel_multiply                  9 16.4    1.008    1.747    1.008    1.747
 mp_allgather_i34                  2055 14.4    0.603    1.600    0.603    1.600
 multiply_cannon_metrocomm4       22605 15.4    0.072    0.077    0.781    1.560
 acc_transpose_blocks             24660 15.4    0.109    0.111    1.534    1.557
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.529    1.539
 rs_pw_transfer_RS2PW_140           121 11.5    0.207    0.219    0.963    1.506
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.364    1.470
 mp_irecv_dv                      57340 16.2    0.659    1.442    0.659    1.442
 dbcsr_complete_redistribute        325 12.2    0.308    0.375    1.175    1.437
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.811000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.000000, yerr=6.888726
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             659.939328E+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             3521                  65578.
 MP_Allreduce         9838                    559.
 MP_Sync               100
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_comm_split          48
 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    0.067    0.119   60.769   60.770
 qs_mol_dyn_low                       1  2.0    0.003    0.004   59.955   59.964
 qs_forces                           11  3.9    0.024    0.177   59.659   59.662
 qs_energies                         11  4.9    0.001    0.003   56.301   56.305
 scf_env_do_scf                      11  5.9    0.001    0.001   48.213   48.213
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   39.740   39.740
 velocity_verlet                     10  3.0    0.001    0.001   32.562   32.571
 dbcsr_multiply_generic            2055 12.4    0.107    0.110   28.107   28.407
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.613   24.700
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.612   24.700
 ot_scf_mini                         99  9.5    0.002    0.003   23.401   23.499
 multiply_cannon                   2055 13.4    0.211    0.225   21.946   23.022
 multiply_cannon_loop              2055 14.4    0.614    0.633   20.801   21.987
 ot_mini                             99 10.5    0.001    0.001   13.324   13.417
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.454   12.582
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   12.453   12.582
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.973   11.095
 multiply_cannon_multrec          16440 15.4    4.012    5.138    9.796   10.849
 mp_waitall_1                    139946 16.5    6.638    9.225    6.638    9.225
 qs_ot_get_derivative                99 11.5    0.001    0.001    8.932    9.027
 init_scf_loop                       11  6.9    0.001    0.003    8.440    8.440
 multiply_cannon_metrocomm3       16440 15.4    0.043    0.045    4.063    6.772
 prepare_preconditioner              11  7.9    0.000    0.000    6.657    6.675
 make_preconditioner                 11  8.9    0.000    0.001    6.657    6.675
 sum_up_and_integrate               110 10.3    0.060    0.062    6.583    6.598
 integrate_v_rspace                 110 11.3    0.002    0.003    6.522    6.538
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.018    6.375
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.007    6.016
 calculate_rho_elec                 110  8.6    0.058    0.059    6.006    6.015
 dbcsr_mm_accdrv_process          34862 16.1    4.770    5.318    5.639    5.770
 init_scf_run                        11  5.9    0.000    0.001    5.700    5.700
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    5.700    5.700
 qs_ot_get_p                        110 10.4    0.001    0.001    5.337    5.461
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.940    5.321
 apply_single                       110 13.6    0.000    0.000    4.940    5.321
 make_m2s                          4110 13.4    0.050    0.052    4.098    4.432
 multiply_cannon_sync_h2d         16440 15.4    3.749    4.425    3.749    4.425
 ot_diis_step                        99 11.5    0.010    0.011    4.364    4.365
 density_rs2pw                      110  9.6    0.004    0.005    3.120    4.364
 make_images                       4110 14.4    0.392    0.508    3.982    4.317
 rs_pw_transfer                     902 11.9    0.010    0.011    2.641    3.874
 pw_transfer                       1331 11.6    0.066    0.073    3.749    3.756
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.748    3.751
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.031    3.682
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.642    3.651
 grid_integrate_task_list           110 12.3    3.192    3.419    3.192    3.419
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.412    3.412
 fft_wrap_pw1pw2_140                451 13.1    0.213    0.218    3.144    3.154
 fft3d_ps                          1111 14.6    1.088    1.103    2.940    2.950
 wfi_extrapolate                     11  7.9    0.001    0.001    2.934    2.934
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.904    2.905
 cp_fm_redistribute_end              48 14.0    1.812    2.879    1.814    2.879
 cp_fm_diag_elpa_base                48 14.0    1.003    2.728    1.061    2.836
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.818    2.820
 make_images_data                  4110 15.4    0.045    0.050    2.366    2.814
 hybrid_alltoall_any               4261 16.3    0.106    0.374    2.080    2.759
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.681    2.682
 cp_fm_cholesky_invert               11 10.9    2.585    2.591    2.585    2.591
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.509    2.572
 calculate_dm_sparse                110  9.5    0.001    0.001    2.482    2.517
 mp_waitany                       17072 13.8    1.183    2.483    1.183    2.483
 grid_collocate_task_list           110  9.6    2.081    2.475    2.081    2.475
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.300    2.362
 multiply_cannon_metrocomm4       14385 15.4    0.045    0.048    0.860    2.331
 potential_pw2rs                    110 12.3    0.011    0.011    2.310    2.320
 mp_alltoall_d11v                  2046 13.8    1.694    2.216    1.694    2.216
 mp_irecv_dv                      48980 15.7    0.790    2.211    0.790    2.211
 rs_pw_transfer_RS2PW_140           121 11.5    0.175    0.178    0.895    2.123
 mp_sum_l                          6514 12.8    1.493    2.061    1.493    2.061
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.960    1.962
 dbcsr_complete_redistribute        325 12.2    0.326    0.363    1.403    1.867
 cp_fm_upper_to_full                 70 13.6    1.402    1.856    1.402    1.856
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.680    1.691
 cp_fm_cholesky_decompose            22 10.9    1.549    1.572    1.549    1.572
 mp_allgather_i34                  2055 14.4    0.470    1.477    0.470    1.477
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.450    1.461
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.354    1.451
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.919    1.371
 rs_gather_matrices                 110 12.3    0.234    0.261    0.942    1.351
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.235    1.243
 acc_transpose_blocks             16440 15.4    0.071    0.073    1.221    1.234
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.770000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.363636, yerr=8.282212
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             736.362496E+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             3521                  65576.
 MP_Allreduce         9838                    600.
 MP_Sync               100
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_comm_split          48
 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    0.013    0.033   64.719   64.721
 qs_mol_dyn_low                       1  2.0    0.003    0.004   64.484   64.492
 qs_forces                           11  3.9    0.002    0.002   64.399   64.399
 qs_energies                         11  4.9    0.001    0.002   60.987   60.991
 scf_env_do_scf                      11  5.9    0.000    0.001   52.699   52.702
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   41.183   41.184
 velocity_verlet                     10  3.0    0.001    0.001   36.838   36.844
 dbcsr_multiply_generic            2055 12.4    0.114    0.116   29.254   29.441
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.976   26.102
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.975   26.102
 ot_scf_mini                         99  9.5    0.003    0.003   24.354   24.457
 multiply_cannon                   2055 13.4    0.244    0.265   22.463   23.472
 multiply_cannon_loop              2055 14.4    0.881    0.900   20.917   21.523
 ot_mini                             99 10.5    0.001    0.001   13.917   14.047
 multiply_cannon_multrec          24660 15.4    4.205    6.825   12.603   13.841
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.302   12.411
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.302   12.411
 init_scf_loop                       11  6.9    0.000    0.000   11.476   11.477
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.870   10.966
 qs_ot_get_derivative                99 11.5    0.001    0.002    9.765    9.872
 prepare_preconditioner              11  7.9    0.000    0.000    9.729    9.745
 make_preconditioner                 11  8.9    0.000    0.000    9.729    9.745
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.965    9.422
 dbcsr_mm_accdrv_process          52304 16.0    6.609    8.007    8.251    9.148
 sum_up_and_integrate               110 10.3    0.067    0.071    6.566    6.580
 integrate_v_rspace                 110 11.3    0.002    0.003    6.498    6.512
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.193    6.204
 calculate_rho_elec                 110  8.6    0.077    0.081    6.193    6.204
 mp_waitall_1                    121746 16.5    4.087    6.163    4.087    6.163
 make_m2s                          4110 13.4    0.060    0.061    5.217    5.691
 qs_ot_get_p                        110 10.4    0.001    0.001    5.462    5.593
 make_images                       4110 14.4    0.576    0.694    5.076    5.548
 init_scf_run                        11  5.9    0.000    0.001    5.546    5.546
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    5.545    5.546
 cp_fm_upper_to_full                 70 13.8    3.256    4.640    3.256    4.640
 ot_diis_step                        99 11.5    0.011    0.011    4.117    4.117
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.017    4.077
 apply_single                       110 13.6    0.000    0.000    4.017    4.077
 pw_transfer                       1331 11.6    0.065    0.074    3.910    3.940
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.804    3.838
 dbcsr_complete_redistribute        325 12.2    0.482    0.532    2.699    3.828
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.696    3.710
 density_rs2pw                      110  9.6    0.004    0.004    3.132    3.648
 grid_integrate_task_list           110 12.3    3.264    3.482    3.264    3.482
 multiply_cannon_sync_h2d         24660 15.4    3.185    3.340    3.185    3.340
 fft_wrap_pw1pw2_140                451 13.1    0.202    0.213    3.283    3.321
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.170    3.287
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.232    3.279
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.220    3.220
 fft3d_ps                          1111 14.6    1.090    1.127    3.095    3.117
 multiply_cannon_metrocomm3       24660 15.4    0.035    0.036    1.421    3.115
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.991    3.052
 make_images_data                  4110 15.4    0.048    0.052    2.569    3.025
 hybrid_alltoall_any               4261 16.3    0.120    0.459    2.229    2.990
 wfi_extrapolate                     11  7.9    0.001    0.001    2.967    2.967
 calculate_dm_sparse                110  9.5    0.001    0.001    2.903    2.934
 rs_pw_transfer                     902 11.9    0.010    0.011    2.400    2.923
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.875    2.877
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.755    2.857
 mp_alltoall_i22                    605 13.7    1.639    2.805    1.639    2.805
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.698    2.700
 cp_fm_redistribute_end              48 14.0    1.351    2.673    1.352    2.674
 cp_fm_diag_elpa_base                48 14.0    1.241    2.539    1.319    2.648
 cp_fm_cholesky_invert               11 10.9    2.617    2.625    2.617    2.625
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.460    2.492
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.486    2.490
 grid_collocate_task_list           110  9.6    2.181    2.428    2.181    2.428
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.242    2.243
 potential_pw2rs                    110 12.3    0.012    0.012    2.212    2.220
 jit_kernel_multiply                 12 15.7    1.314    2.195    1.314    2.195
 mp_alltoall_d11v                  2046 13.8    1.703    2.032    1.703    2.032
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.683    1.716
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.592    1.695
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.677    1.689
 cp_fm_cholesky_decompose            22 10.9    1.633    1.685    1.633    1.685
 mp_allgather_i34                  2055 14.4    0.638    1.567    0.638    1.567
 mp_waitany                       13376 13.8    1.053    1.547    1.053    1.547
 acc_transpose_blocks             24660 15.4    0.105    0.108    1.506    1.540
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.516    1.535
 mp_sum_l                          6514 12.8    0.887    1.523    0.887    1.523
 multiply_cannon_metrocomm4       20550 15.4    0.057    0.061    0.854    1.523
 mp_irecv_dv                      62702 16.1    0.755    1.446    0.755    1.446
 rs_pw_transfer_RS2PW_140           121 11.5    0.169    0.179    0.806    1.333
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.195    1.304
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.721000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.909091, yerr=10.908333
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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             845.111296E+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             3521                  65574.
 MP_Allreduce         9838                    640.
 MP_Sync               100
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_comm_split          48
 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    0.015    0.034   56.402   56.404
 qs_mol_dyn_low                       1  2.0    0.003    0.004   56.037   56.046
 qs_forces                           11  3.9    0.003    0.003   55.423   55.425
 qs_energies                         11  4.9    0.001    0.002   51.725   51.733
 scf_env_do_scf                      11  5.9    0.000    0.001   43.260   43.260
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   35.582   35.583
 velocity_verlet                     10  3.0    0.001    0.001   31.665   31.702
 dbcsr_multiply_generic            2055 12.4    0.104    0.106   22.769   22.916
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.295   20.334
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.295   20.333
 ot_scf_mini                         99  9.5    0.002    0.002   19.065   19.087
 multiply_cannon                   2055 13.4    0.246    0.258   17.327   18.682
 multiply_cannon_loop              2055 14.4    0.320    0.334   15.968   16.253
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.085   12.101
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   12.085   12.101
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.731   10.745
 ot_mini                             99 10.5    0.001    0.001   10.354   10.372
 multiply_cannon_multrec           8220 15.4    3.237    4.457    7.502    8.340
 mp_waitall_1                    103326 16.6    5.998    7.739    5.998    7.739
 init_scf_loop                       11  6.9    0.000    0.000    7.632    7.633
 sum_up_and_integrate               110 10.3    0.080    0.081    6.603    6.615
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.563    6.585
 integrate_v_rspace                 110 11.3    0.003    0.003    6.523    6.536
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.387    6.399
 calculate_rho_elec                 110  8.6    0.116    0.116    6.386    6.399
 prepare_preconditioner              11  7.9    0.000    0.000    5.955    5.959
 make_preconditioner                 11  8.9    0.000    0.000    5.955    5.959
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.536    5.609
 init_scf_run                        11  5.9    0.000    0.001    5.341    5.341
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    5.341    5.341
 dbcsr_mm_accdrv_process          17442 15.9    2.801    3.936    4.137    5.055
 qs_ot_get_p                        110 10.4    0.001    0.001    4.801    4.823
 multiply_cannon_metrocomm3        8220 15.4    0.017    0.018    3.038    4.525
 make_m2s                          4110 13.4    0.038    0.040    4.183    4.457
 make_images                       4110 14.4    0.637    0.690    4.053    4.327
 pw_transfer                       1331 11.6    0.066    0.072    4.165    4.175
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.058    4.071
 ot_diis_step                        99 11.5    0.012    0.012    3.770    3.770
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.691    3.721
 apply_single                       110 13.6    0.000    0.000    3.690    3.721
 grid_integrate_task_list           110 12.3    3.357    3.566    3.357    3.566
 fft_wrap_pw1pw2_140                451 13.1    0.215    0.219    3.516    3.531
 density_rs2pw                      110  9.6    0.004    0.004    3.133    3.508
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.493    3.497
 fft3d_ps                          1111 14.6    1.142    1.173    3.300    3.306
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.188    3.188
 multiply_cannon_sync_h2d          8220 15.4    2.924    3.020    2.924    3.020
 cp_fm_cholesky_invert               11 10.9    2.867    2.870    2.867    2.870
 make_images_data                  4110 15.4    0.040    0.045    2.395    2.817
 wfi_extrapolate                     11  7.9    0.001    0.001    2.737    2.737
 hybrid_alltoall_any               4261 16.3    0.201    0.865    2.308    2.736
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.679    2.681
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.669    2.670
 cp_fm_redistribute_end              48 14.0    0.681    2.645    0.686    2.646
 cp_fm_diag_elpa_base                48 14.0    1.777    2.454    1.952    2.609
 rs_pw_transfer                     902 11.9    0.010    0.011    2.192    2.605
 grid_collocate_task_list           110  9.6    2.277    2.539    2.277    2.539
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.530    2.531
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.508    2.509
 calculate_dm_sparse                110  9.5    0.001    0.001    2.450    2.493
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.183    2.197
 potential_pw2rs                    110 12.3    0.015    0.015    2.146    2.149
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.765    1.980
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    1.872    1.890
 mp_alltoall_d11v                  2046 13.8    1.601    1.885    1.601    1.885
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.776    1.788
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.688    1.690
 cp_fm_cholesky_decompose            22 10.9    1.659    1.668    1.659    1.668
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.519    1.645
 mp_allgather_i34                  2055 14.4    0.541    1.634    0.541    1.634
 jit_kernel_multiply                  9 15.9    1.028    1.616    1.028    1.616
 mp_waitany                        9240 13.8    1.082    1.526    1.082    1.526
 dbcsr_complete_redistribute        325 12.2    0.564    0.582    1.425    1.507
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.420    1.433
 qs_create_task_list                 11  7.9    0.001    0.001    1.222    1.326
 generate_qs_task_list               11  8.9    0.380    0.447    1.222    1.326
 rs_pw_transfer_RS2PW_140           121 11.5    0.161    0.166    0.803    1.219
 rs_gather_matrices                 110 12.3    0.324    0.361    0.929    1.183
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.112    1.139
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.404000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=792.000000, yerr=15.039342
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               1.366172E+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         9672                    819.
 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    0.020    0.054   87.444   87.458
 qs_mol_dyn_low                       1  2.0    0.003    0.004   86.881   86.889
 qs_forces                           11  3.9    0.002    0.002   86.813   86.814
 qs_energies                         11  4.9    0.001    0.002   82.608   82.609
 scf_env_do_scf                      11  5.9    0.001    0.001   72.545   72.545
 velocity_verlet                     10  3.0    0.001    0.001   55.573   55.580
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   44.412   44.414
 dbcsr_multiply_generic            2055 12.4    0.118    0.121   28.460   28.624
 init_scf_loop                       11  6.9    0.000    0.000   28.062   28.067
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.023   26.076
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.022   26.075
 prepare_preconditioner              11  7.9    0.000    0.000   26.025   26.031
 make_preconditioner                 11  8.9    0.000    0.000   26.025   26.031
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.293   25.501
 ot_scf_mini                         99  9.5    0.002    0.002   24.271   24.308
 multiply_cannon                   2055 13.4    0.348    0.375   21.634   22.315
 multiply_cannon_loop              2055 14.4    0.341    0.344   19.875   20.189
 cp_fm_upper_to_full                 70 14.2   12.630   18.077   12.630   18.077
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.219   14.266
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   14.218   14.265
 ot_mini                             99 10.5    0.001    0.001   13.693   13.728
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.882   12.924
 dbcsr_complete_redistribute        325 12.2    1.021    1.042    7.278   10.479
 multiply_cannon_multrec           8220 15.4    4.464    4.608    9.647    9.938
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.269    9.469
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.166    9.204
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.717    8.897
 mp_alltoall_i22                    605 13.7    5.345    8.528    5.345    8.528
 mp_waitall_1                     84994 16.7    7.518    8.485    7.518    8.485
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.777    7.817
 calculate_rho_elec                 110  8.6    0.227    0.227    7.777    7.817
 sum_up_and_integrate               110 10.3    0.150    0.151    7.383    7.398
 integrate_v_rspace                 110 11.3    0.004    0.004    7.233    7.247
 init_scf_run                        11  5.9    0.000    0.001    5.672    5.672
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    5.672    5.672
 make_m2s                          4110 13.4    0.043    0.044    5.108    5.598
 qs_ot_get_p                        110 10.4    0.001    0.001    5.422    5.472
 make_images                       4110 14.4    0.882    0.936    4.920    5.408
 pw_transfer                       1331 11.6    0.076    0.076    5.326    5.333
 dbcsr_mm_accdrv_process          11614 15.7    3.358    3.669    5.042    5.286
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.209    5.216
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    4.883    5.195
 cp_fm_cholesky_invert               11 10.9    5.187    5.192    5.187    5.192
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.640    5.105
 apply_single                       110 13.6    0.000    0.000    4.640    5.104
 fft_wrap_pw1pw2_140                451 13.1    0.222    0.223    4.542    4.547
 ot_diis_step                        99 11.5    0.015    0.015    4.506    4.506
 fft3d_ps                          1111 14.6    1.294    1.303    4.402    4.409
 multiply_cannon_sync_h2d          8220 15.4    3.948    3.954    3.948    3.954
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    3.916    3.923
 density_rs2pw                      110  9.6    0.004    0.004    3.808    3.844
 qs_energies_init_hamiltonians       11  5.9    0.068    0.096    3.770    3.774
 grid_integrate_task_list           110 12.3    3.663    3.718    3.663    3.718
 hybrid_alltoall_any               4261 16.3    0.257    0.555    2.841    3.485
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.472    3.472
 make_images_data                  4110 15.4    0.044    0.047    2.754    3.375
 wfi_extrapolate                     11  7.9    0.001    0.001    3.284    3.284
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.817    3.257
 calculate_dm_sparse                110  9.5    0.001    0.001    3.104    3.125
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.886    2.886
 cp_fm_diag_elpa_base                48 14.0    2.360    2.547    2.884    2.884
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.827    2.831
 grid_collocate_task_list           110  9.6    2.630    2.662    2.630    2.662
 potential_pw2rs                    110 12.3    0.021    0.021    2.517    2.519
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.373    2.397
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.338    2.350
 rs_pw_transfer                     902 11.9    0.011    0.011    2.251    2.275
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.265    2.266
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.209    2.264
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.096    2.202
 mp_alltoall_d11v                  2046 13.8    1.908    1.991    1.908    1.991
 cp_fm_cholesky_decompose            22 10.9    1.950    1.969    1.950    1.969
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.941    1.946
 qs_create_task_list                 11  7.9    0.001    0.001    1.893    1.945
 generate_qs_task_list               11  8.9    0.735    0.788    1.893    1.944
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.740    1.762
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.458000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1228.181818, yerr=64.155802
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       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       11528891191296       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                        93.514751E+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                         6755938624       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             629.190656E+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            3175954870160
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  56898.
 MP_Allreduce        11228                    786.
 MP_Sync               170
 MP_Alltoall          2226                2520958.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_comm_split          83
 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    0.016    0.033  205.644  205.645
 qs_mol_dyn_low                       1  2.0    0.003    0.004  205.215  205.228
 qs_forces                           11  3.9    0.003    0.003  205.130  205.131
 qs_energies                         11  4.9    0.001    0.002  199.466  199.492
 scf_env_do_scf                      11  5.9    0.001    0.001  181.932  181.936
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  161.509  161.511
 dbcsr_multiply_generic            2507 12.6    0.178    0.185  125.601  126.087
 velocity_verlet                     10  3.0    0.001    0.001  123.448  123.449
 qs_scf_new_mos                     117  7.6    0.001    0.001  121.269  121.484
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  121.268  121.483
 ot_scf_mini                        117  9.6    0.003    0.003  114.652  114.876
 multiply_cannon                   2507 13.6    0.236    0.245  102.089  104.210
 multiply_cannon_loop              2507 14.6    2.095    2.177   99.857  101.467
 ot_mini                            117 10.6    0.001    0.001   66.199   66.451
 multiply_cannon_multrec          60168 15.6   33.176   35.204   42.278   43.860
 qs_ot_get_derivative               117 11.6    0.001    0.001   41.463   41.691
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.791   34.140
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.790   34.139
 mp_waitall_1                    267128 16.5   28.416   30.966   28.416   30.966
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.365   30.690
 multiply_cannon_sync_h2d         60168 15.6   27.155   28.809   27.155   28.809
 qs_ot_get_p                        128 10.4    0.001    0.001   26.659   27.101
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.226   24.844
 apply_single                       128 13.6    0.001    0.001   24.226   24.844
 ot_diis_step                       117 11.6    0.007    0.008   24.336   24.337
 init_scf_loop                       11  6.9    0.000    0.000   20.343   20.345
 qs_ot_p2m_diag                      83 11.4    0.077    0.091   20.023   20.121
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   19.501   19.706
 multiply_cannon_metrocomm3       60168 15.6    0.116    0.121   15.890   17.687
 cp_dbcsr_syevd                      83 12.4    0.004    0.005   17.418   17.419
 prepare_preconditioner              11  7.9    0.000    0.000   15.715   15.773
 make_preconditioner                 11  8.9    0.000    0.000   15.715   15.773
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.948   15.100
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   14.581   14.585
 cp_fm_redistribute_end              83 14.4   11.529   14.509   11.540   14.511
 sum_up_and_integrate               128 10.3    0.089    0.107   14.331   14.346
 integrate_v_rspace                 128 11.3    0.003    0.004   14.242   14.260
 cp_fm_diag_elpa_base                83 14.4    2.930   14.141    2.960   14.247
 make_m2s                          5014 13.6    0.105    0.113   13.687   14.060
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.881   13.978
 calculate_rho_elec                 128  8.7    0.045    0.064   13.880   13.977
 make_images                       5014 14.6    0.401    0.421   13.505   13.887
 init_scf_run                        11  5.9    0.000    0.001   13.382   13.383
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   13.382   13.383
 density_rs2pw                      128  9.7    0.006    0.007    7.240   10.378
 mp_sum_l                          7870 13.0    8.557    9.783    8.557    9.783
 dbcsr_mm_accdrv_process         124484 16.2    3.278    3.503    8.669    9.706
 wfi_extrapolate                     11  7.9    0.001    0.001    9.062    9.062
 rs_pw_transfer                    1046 11.9    0.016    0.019    5.734    8.920
 cp_fm_cholesky_invert               11 10.9    8.908    8.916    8.908    8.916
 calculate_dm_sparse                128  9.5    0.001    0.001    8.509    8.605
 pw_transfer                       1547 11.6    0.077    0.103    8.083    8.329
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    7.877    8.132
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    7.949    8.105
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.778    7.885
 make_images_data                  5014 15.6    0.070    0.074    6.732    7.794
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.003    7.661    7.669
 multiply_cannon_metrocomm1       60168 15.6    0.090    0.093    6.056    7.629
 grid_integrate_task_list           128 12.3    7.081    7.554    7.081    7.554
 hybrid_alltoall_any               5200 16.5    0.291    2.253    5.901    7.178
 fft_wrap_pw1pw2_140                523 13.2    0.444    0.510    6.857    7.165
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.823    6.919
 fft3d_ps                          1291 14.7    2.103    2.888    6.666    6.854
 mp_alltoall_d11v                  2415 14.1    4.195    5.952    4.195    5.952
 grid_collocate_task_list           128  9.7    4.559    5.797    4.559    5.797
 mp_waitany                       16020 13.9    2.613    5.766    2.613    5.766
 rs_pw_transfer_RS2PW_140           139 11.5    0.278    0.296    2.097    5.269
 potential_pw2rs                    128 12.3    0.009    0.011    4.721    4.742
 cp_fm_cholesky_decompose            22 10.9    4.614    4.627    4.614    4.627
 mp_sum_d                          4455 12.2    3.641    4.409    3.641    4.409
 calculate_first_density_matrix       1  7.0    0.000    0.000    4.158    4.162
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.645000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.636364, yerr=6.554287
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       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       11528891191296       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                        93.514751E+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                         6755938624       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             828.497920E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+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            1463834332048
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  57341.
 MP_Allreduce        11227                    947.
 MP_Sync               170
 MP_Alltoall          1969                5618928.
 MP_SendRecv         12032                  47072.
 MP_ISendRecv        12032                  47072.
 MP_Wait             25916
 MP_comm_split          83
 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    0.046    0.136  191.377  191.382
 qs_mol_dyn_low                       1  2.0    0.003    0.004  190.671  190.684
 qs_forces                           11  3.9    0.003    0.003  190.119  190.119
 qs_energies                         11  4.9    0.112    0.246  183.328  183.339
 scf_env_do_scf                      11  5.9    0.001    0.002  165.679  165.689
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  133.015  133.018
 velocity_verlet                     10  3.0    0.001    0.001  119.642  119.653
 dbcsr_multiply_generic            2507 12.6    0.186    0.194   96.672   97.788
 qs_scf_new_mos                     117  7.6    0.001    0.001   92.896   93.346
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   92.895   93.345
 ot_scf_mini                        117  9.6    0.004    0.004   88.126   88.642
 multiply_cannon                   2507 13.6    0.477    0.529   77.495   81.329
 multiply_cannon_loop              2507 14.6    1.253    1.292   74.321   76.569
 ot_mini                            117 10.6    0.001    0.001   49.132   49.613
 multiply_cannon_multrec          30084 15.6   22.323   26.721   32.016   36.635
 mp_waitall_1                    214728 16.6   23.381   36.459   23.381   36.459
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.397   33.801
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.019   33.396   33.801
 init_scf_loop                       11  6.9    0.001    0.004   32.577   32.578
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.070   30.440
 prepare_preconditioner              11  7.9    0.000    0.000   28.173   28.256
 make_preconditioner                 11  8.9    0.000    0.001   28.173   28.256
 qs_ot_get_derivative               117 11.6    0.001    0.002   27.309   27.804
 multiply_cannon_metrocomm3       30084 15.6    0.093    0.098   15.196   27.557
 make_full_inverse_cholesky          11  9.9    0.000    0.000   26.879   27.426
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   21.874   23.009
 apply_single                       128 13.6    0.001    0.001   21.874   23.009
 multiply_cannon_sync_h2d         30084 15.6   19.659   22.405   19.659   22.405
 ot_diis_step                       117 11.6    0.014    0.015   21.655   21.657
 qs_ot_get_p                        128 10.4    0.001    0.001   20.835   21.449
 cp_fm_cholesky_invert               11 10.9   16.434   16.446   16.434   16.446
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   16.224   16.259
 make_m2s                          5014 13.6    0.090    0.097   13.641   15.138
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   15.085   15.086
 make_images                       5014 14.6    1.153    1.346   13.430   14.925
 sum_up_and_integrate               128 10.3    0.116    0.133   14.731   14.763
 integrate_v_rspace                 128 11.3    0.003    0.003   14.614   14.650
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.049   14.082
 calculate_rho_elec                 128  8.7    0.088    0.105   14.048   14.081
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   12.013   12.022
 cp_fm_redistribute_end              83 14.4    7.016   11.952    7.028   11.955
 init_scf_run                        11  5.9    0.000    0.001   11.831   11.832
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.831   11.832
 cp_fm_diag_elpa_base                83 14.4    4.690   11.444    4.909   11.811
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.728   11.087
 multiply_cannon_metrocomm4       27577 15.6    0.094    0.108    3.669   10.416
 make_images_data                  5014 15.6    0.067    0.075    8.145   10.075
 mp_irecv_dv                      69486 16.3    3.478   10.031    3.478   10.031
 density_rs2pw                      128  9.7    0.006    0.007    7.493    9.883
 dbcsr_mm_accdrv_process          62242 16.2    4.497    5.320    9.144    9.764
 hybrid_alltoall_any               5200 16.5    0.342    1.491    7.015    9.357
 pw_transfer                       1547 11.6    0.088    0.105    8.935    9.019
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.708    8.796
 wfi_extrapolate                     11  7.9    0.001    0.001    8.348    8.348
 rs_pw_transfer                    1046 11.9    0.014    0.016    5.669    8.071
 fft_wrap_pw1pw2_140                523 13.2    0.472    0.525    7.696    7.797
 grid_integrate_task_list           128 12.3    7.183    7.597    7.183    7.597
 fft3d_ps                          1291 14.7    2.751    2.919    7.072    7.109
 cp_fm_cholesky_decompose            22 10.9    6.804    6.884    6.804    6.884
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.090    6.841
 calculate_dm_sparse                128  9.5    0.001    0.001    6.441    6.598
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.226    6.234
 grid_collocate_task_list           128  9.7    4.700    5.861    4.700    5.861
 mp_sum_l                          7870 13.0    3.850    5.714    3.850    5.714
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.430    5.557
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.303    5.373
 potential_pw2rs                    128 12.3    0.015    0.017    5.023    5.048
 mp_waitany                       11748 13.9    2.451    4.979    2.451    4.979
 mp_allgather_i34                  2507 14.6    1.749    4.563    1.749    4.563
 mp_alltoall_d11v                  2415 14.1    3.940    4.534    3.940    4.534
 rs_pw_transfer_RS2PW_140           139 11.5    0.353    0.383    2.072    4.442
 mp_sum_d                          4455 12.2    2.812    4.327    2.812    4.327
 qs_energies_init_hamiltonians       11  5.9    0.212    0.540    3.834    4.208
 dbcsr_complete_redistribute        395 12.7    0.767    0.846    3.103    3.957
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.382000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.090909, yerr=3.175318
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/17/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                      2.928533E+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               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             934.174720E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+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              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531265168
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4103                  56951.
 MP_Allreduce        11296                    984.
 MP_Sync               170
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_comm_split          83
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.083  178.808  178.810
 qs_mol_dyn_low                       1  2.0    0.003    0.004  177.357  177.370
 qs_forces                           11  3.9    0.003    0.007  177.258  177.263
 qs_energies                         11  4.9    0.053    0.054  170.593  170.606
 scf_env_do_scf                      11  5.9    0.001    0.002  153.738  153.739
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  118.489  118.490
 velocity_verlet                     10  3.0    0.001    0.001  113.395  113.397
 dbcsr_multiply_generic            2507 12.6    0.181    0.185   80.728   81.858
 qs_scf_new_mos                     117  7.6    0.001    0.001   80.266   80.584
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   80.265   80.583
 ot_scf_mini                        117  9.6    0.004    0.005   76.186   76.550
 multiply_cannon                   2507 13.6    0.502    0.527   61.312   65.552
 multiply_cannon_loop              2507 14.6    0.854    0.887   58.135   60.663
 ot_mini                            117 10.6    0.001    0.001   42.191   42.531
 init_scf_loop                       11  6.9    0.001    0.004   35.150   35.153
 mp_waitall_1                    170520 16.6   23.950   33.903   23.950   33.903
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.753   31.271
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.019   30.753   31.270
 prepare_preconditioner              11  7.9    0.000    0.000   31.103   31.153
 make_preconditioner                 11  8.9    0.000    0.002   31.103   31.153
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.758   30.191
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.657   28.133
 multiply_cannon_multrec          20056 15.6   13.658   16.775   22.411   25.553
 multiply_cannon_metrocomm3       20056 15.6    0.060    0.064   14.545   24.536
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.451   22.811
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.867   20.775
 apply_single                       128 13.6    0.001    0.001   19.867   20.775
 qs_ot_get_p                        128 10.4    0.001    0.002   19.565   20.004
 ot_diis_step                       117 11.6    0.018    0.018   19.638   19.639
 multiply_cannon_sync_h2d         20056 15.6   14.299   15.850   14.299   15.850
 qs_ot_p2m_diag                      83 11.4    0.266    0.274   15.372   15.381
 make_m2s                          5014 13.6    0.081    0.085   14.372   15.159
 make_images                       5014 14.6    1.168    1.259   14.139   14.918
 sum_up_and_integrate               128 10.3    0.133    0.144   14.772   14.805
 integrate_v_rspace                 128 11.3    0.003    0.005   14.639   14.673
 cp_fm_cholesky_invert               11 10.9   14.546   14.555   14.546   14.555
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.383   14.422
 calculate_rho_elec                 128  8.7    0.132    0.147   14.383   14.421
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   14.363   14.364
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   11.190   11.191
 cp_fm_redistribute_end              83 14.4    4.230   11.129    4.243   11.131
 cp_fm_diag_elpa_base                83 14.4    6.461   10.535    6.868   11.013
 init_scf_run                        11  5.9    0.000    0.001   10.792   10.793
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   10.792   10.792
 make_images_data                  5014 15.6    0.064    0.071    8.809    9.874
 pw_transfer                       1547 11.6    0.087    0.109    9.177    9.296
 density_rs2pw                      128  9.7    0.006    0.006    7.284    9.213
 hybrid_alltoall_any               5200 16.5    0.436    2.004    7.668    9.211
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.951    9.075
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    8.795    9.064
 multiply_cannon_metrocomm4       17549 15.6    0.062    0.073    3.409    9.063
 mp_irecv_dv                      50230 16.2    3.287    8.810    3.287    8.810
 dbcsr_mm_accdrv_process          41502 16.2    4.294    5.044    8.203    8.348
 fft_wrap_pw1pw2_140                523 13.2    0.478    0.527    7.909    8.041
 grid_integrate_task_list           128 12.3    7.273    7.718    7.273    7.718
 cp_fm_upper_to_full                105 14.5    5.803    7.484    5.803    7.484
 cp_fm_cholesky_decompose            22 10.9    7.382    7.411    7.382    7.411
 wfi_extrapolate                     11  7.9    0.001    0.001    7.365    7.365
 fft3d_ps                          1291 14.7    2.671    2.891    7.209    7.294
 rs_pw_transfer                    1046 11.9    0.014    0.015    5.185    7.081
 dbcsr_complete_redistribute        395 12.7    1.178    1.206    4.553    6.336
 calculate_dm_sparse                128  9.5    0.001    0.001    5.680    5.792
 grid_collocate_task_list           128  9.7    4.907    5.776    4.907    5.776
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.485    5.491
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.509    5.174
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.379    5.160
 mp_alltoall_d11v                  2415 14.1    4.203    4.971    4.203    4.971
 potential_pw2rs                    128 12.3    0.020    0.022    4.909    4.931
 qs_energies_init_hamiltonians       11  5.9    0.127    0.209    4.722    4.725
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.595    4.720
 mp_sum_l                          7870 13.0    3.232    4.624    3.232    4.624
 mp_allgather_i34                  2507 14.6    1.699    4.460    1.699    4.460
 mp_waitany                       11748 13.9    2.341    4.284    2.341    4.284
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.326    4.081
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.013    4.048
 mp_alltoall_i22                    716 14.1    1.968    3.881    1.968    3.881
 mp_sum_d                          4467 12.2    2.786    3.834    2.786    3.834
 rs_pw_transfer_RS2PW_140           139 11.5    0.333    0.351    1.932    3.801
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.609    3.651
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.810000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.545455, yerr=9.856826
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               1.136255E+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             4103                  56948.
 MP_Allreduce        11296                   1066.
 MP_Sync               170
 MP_Alltoall          1712               12503107.
 MP_SendRecv          5888                  75008.
 MP_ISendRecv         5888                  75008.
 MP_Wait             22442
 MP_comm_split          83
 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    0.032    0.048  186.968  186.971
 qs_mol_dyn_low                       1  2.0    0.003    0.004  186.546  186.559
 qs_forces                           11  3.9    0.003    0.009  186.429  186.435
 qs_energies                         11  4.9    0.002    0.004  179.246  179.259
 scf_env_do_scf                      11  5.9    0.003    0.008  161.633  161.640
 velocity_verlet                     10  3.0    0.001    0.001  123.400  123.404
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.009  115.648  115.650
 dbcsr_multiply_generic            2507 12.6    0.190    0.194   78.595   79.327
 qs_scf_new_mos                     117  7.6    0.001    0.001   78.186   78.512
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   78.185   78.512
 ot_scf_mini                        117  9.6    0.004    0.005   73.663   73.977
 multiply_cannon                   2507 13.6    0.558    0.594   54.484   57.243
 multiply_cannon_loop              2507 14.6    1.181    1.205   50.847   52.431
 init_scf_loop                       11  6.9    0.025    0.154   45.860   45.860
 ot_mini                            117 10.6    0.001    0.001   41.935   42.275
 prepare_preconditioner              11  7.9    0.000    0.000   41.698   41.762
 make_preconditioner                 11  8.9    0.011    0.046   41.698   41.762
 make_full_inverse_cholesky          11  9.9    0.000    0.000   35.420   40.400
 multiply_cannon_multrec          30084 15.6   14.099   19.804   25.982   31.189
 rebuild_ks_matrix                  128  8.3    0.001    0.001   29.929   30.206
 qs_ks_build_kohn_sham_matrix       128  9.3    0.030    0.126   29.929   30.206
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.973   27.222
 mp_waitall_1                    147882 16.7   16.766   26.233   16.766   26.233
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.348   22.661
 make_m2s                          5014 13.6    0.096    0.102   19.772   20.825
 make_images                       5014 14.6    1.960    2.255   19.464   20.516
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   19.066   19.603
 apply_single                       128 13.6    0.001    0.001   19.065   19.603
 ot_diis_step                       117 11.6    0.017    0.018   19.462   19.463
 qs_ot_get_p                        128 10.4    0.001    0.001   18.077   18.452
 cp_fm_upper_to_full                105 14.7   11.019   16.262   11.019   16.262
 cp_fm_cholesky_invert               11 10.9   15.745   15.754   15.745   15.754
 sum_up_and_integrate               128 10.3    0.140    0.151   14.741   14.768
 multiply_cannon_metrocomm3       30084 15.6    0.046    0.049    6.348   14.751
 integrate_v_rspace                 128 11.3    0.003    0.005   14.601   14.633
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.537   14.577
 calculate_rho_elec                 128  8.7    0.175    0.190   14.536   14.576
 qs_ot_p2m_diag                      83 11.4    0.343    0.391   14.085   14.137
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   12.831   12.832
 multiply_cannon_sync_h2d         30084 15.6   11.759   12.766   11.759   12.766
 dbcsr_complete_redistribute        395 12.7    1.518    1.639    8.750   12.434
 make_images_data                  5014 15.6    0.066    0.070   10.528   12.235
 dbcsr_mm_accdrv_process          62264 16.2    7.272    8.374   11.458   11.955
 init_scf_run                        11  5.9    0.000    0.001   11.714   11.716
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.714   11.715
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    7.428   11.119
 hybrid_alltoall_any               5200 16.5    0.526    2.206    9.494   11.075
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.244    9.855
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.811    9.813
 cp_fm_redistribute_end              83 14.4    1.698    9.751    1.712    9.757
 cp_fm_diag_elpa_base                83 14.4    7.438    9.141    8.015    9.633
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.214    9.440
 pw_transfer                       1547 11.6    0.088    0.106    9.356    9.417
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    9.128    9.200
 mp_alltoall_i22                    716 14.1    5.495    9.181    5.495    9.181
 density_rs2pw                      128  9.7    0.006    0.006    7.040    8.635
 fft_wrap_pw1pw2_140                523 13.2    0.483    0.494    8.131    8.228
 grid_integrate_task_list           128 12.3    7.509    7.826    7.509    7.826
 wfi_extrapolate                     11  7.9    0.001    0.001    7.534    7.534
 cp_fm_cholesky_decompose            22 10.9    7.386    7.488    7.386    7.488
 fft3d_ps                          1291 14.7    2.775    2.859    7.344    7.405
 multiply_cannon_metrocomm4       25070 15.6    0.075    0.085    2.802    7.216
 mp_irecv_dv                      76098 16.2    2.657    6.952    2.657    6.952
 rs_pw_transfer                    1046 11.9    0.013    0.015    4.626    6.281
 calculate_dm_sparse                128  9.5    0.001    0.001    6.175    6.256
 grid_collocate_task_list           128  9.7    5.068    5.903    5.068    5.903
 mp_alltoall_d11v                  2415 14.1    4.633    5.390    4.633    5.390
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.317    5.361
 potential_pw2rs                    128 12.3    0.022    0.023    4.621    4.632
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.432    4.436
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.314    4.402
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.293    4.380
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.149    4.200
 calculate_first_density_matrix       1  7.0    0.001    0.005    3.979    3.983
 mp_waitany                       14952 13.9    2.245    3.822    2.245    3.822
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.971000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1068.181818, yerr=22.290716
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/19/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                      5.865089E+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               1960712       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3445.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.503367E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  240672
 MPI messages size (bytes):
  total size                         1.331455E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.532238E+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              113904              59718500352
   4194304 < size <= 16777216              104976             550376570880
  16777216 < size                           20208             721350232272
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8931                     51.
 MP_Alltoall          9654                 799394.
 MP_ISend            40068                2102573.
 MP_IRecv            40068                2101676.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4010                  58095.
 MP_Allreduce        11022                   1174.
 MP_Sync                87
 MP_Alltoall          1712               18838222.
 MP_SendRecv          3840                 122880.
 MP_ISendRecv         3840                 122880.
 MP_Wait             16122
 MP_ISend            10680                 423556.
 MP_IRecv            10680                 423556.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.053  173.412  173.419
 qs_mol_dyn_low                       1  2.0    0.003    0.004  172.974  172.987
 qs_forces                           11  3.9    0.003    0.003  172.882  172.886
 qs_energies                         11  4.9    0.001    0.002  165.323  165.331
 scf_env_do_scf                      11  5.9    0.001    0.001  147.377  147.382
 velocity_verlet                     10  3.0    0.001    0.001  113.217  113.221
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  112.004  112.005
 dbcsr_multiply_generic            2507 12.6    0.182    0.187   74.618   75.068
 qs_scf_new_mos                     117  7.6    0.001    0.001   73.131   73.220
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   73.130   73.219
 ot_scf_mini                        117  9.6    0.004    0.004   68.719   68.792
 multiply_cannon                   2507 13.6    0.583    0.620   55.103   59.420
 multiply_cannon_loop              2507 14.6    0.446    0.470   50.597   51.411
 ot_mini                            117 10.6    0.001    0.001   39.382   39.454
 init_scf_loop                       11  6.9    0.000    0.000   35.229   35.230
 mp_waitall_1                    125778 16.7   25.687   32.812   25.687   32.812
 prepare_preconditioner              11  7.9    0.000    0.000   31.245   31.276
 make_preconditioner                 11  8.9    0.000    0.000   31.245   31.276
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.100   30.170
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.018   30.099   30.169
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.116   29.398
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.341   27.401
 multiply_cannon_multrec          10028 15.6   10.426   14.272   18.592   21.783
 ot_diis_step                       117 11.6    0.020    0.021   19.789   19.789
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.336   19.610
 apply_single                       128 13.6    0.001    0.001   19.335   19.609
 qs_ot_get_derivative               117 11.6    0.002    0.002   19.524   19.609
 multiply_cannon_metrocomm3       10028 15.6    0.023    0.025   12.262   19.149
 make_m2s                          5014 13.6    0.066    0.071   15.977   18.217
 make_images                       5014 14.6    2.273    2.723   15.670   17.905
 cp_fm_cholesky_invert               11 10.9   17.761   17.766   17.761   17.766
 qs_ot_get_p                        128 10.4    0.001    0.001   16.546   16.628
 qs_rho_update_rho_low              128  7.7    0.001    0.001   15.471   15.503
 calculate_rho_elec                 128  8.7    0.259    0.268   15.470   15.502
 sum_up_and_integrate               128 10.3    0.181    0.191   15.141   15.184
 integrate_v_rspace                 128 11.3    0.004    0.004   14.960   15.012
 qs_ot_p2m_diag                      83 11.4    0.496    0.503   12.882   12.900
 make_images_data                  5014 15.6    0.054    0.063    9.789   12.341
 multiply_cannon_sync_h2d         10028 15.6   11.614   12.065   11.614   12.065
 hybrid_alltoall_any               5200 16.5    0.839    3.797    9.643   11.845
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   11.766   11.768
 init_scf_run                        11  5.9    0.000    0.001   11.189   11.190
 scf_env_initial_rho_setup           11  6.9    0.000    0.000   11.189   11.189
 pw_transfer                       1547 11.6    0.085    0.093    9.909    9.945
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    9.685    9.725
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    8.803    8.812
 cp_fm_diag_elpa_base                83 14.4    8.564    8.639    8.796    8.805
 fft_wrap_pw1pw2_140                523 13.2    0.495    0.514    8.566    8.618
 dbcsr_mm_accdrv_process          20762 16.1    2.805    3.583    7.793    8.437
 grid_integrate_task_list           128 12.3    7.760    8.150    7.760    8.150
 cp_fm_cholesky_decompose            22 10.9    7.815    7.917    7.815    7.917
 density_rs2pw                      128  9.7    0.005    0.006    7.030    7.916
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    7.833    7.889
 fft3d_ps                          1291 14.7    2.708    2.801    7.848    7.867
 wfi_extrapolate                     11  7.9    0.001    0.001    7.399    7.399
 multiply_cannon_metrocomm1       10028 15.6    0.028    0.029    4.424    7.379
 mp_allgather_i34                  2507 14.6    2.712    7.016    2.712    7.016
 calculate_dm_sparse                128  9.5    0.001    0.001    6.870    6.955
 grid_collocate_task_list           128  9.7    5.396    6.053    5.396    6.053
 mp_alltoall_d11v                  2415 14.1    5.019    5.673    5.019    5.673
 dbcsr_complete_redistribute        395 12.7    2.121    2.201    5.142    5.495
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    5.268    5.269
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.177    5.192
 rs_pw_transfer                    1046 11.9    0.012    0.013    4.048    4.962
 potential_pw2rs                    128 12.3    0.026    0.026    4.555    4.567
 multiply_cannon_metrocomm4        7521 15.6    0.024    0.027    1.852    4.289
 mp_irecv_dv                      28860 15.9    1.815    4.214    1.815    4.214
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.122    4.148
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.554    3.863
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.663    3.703
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.664    3.674
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.366    3.673
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.505    3.589
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.577    3.578
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.465    3.490
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.419000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1392.909091, yerr=52.199712
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_performance_tests/20/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                     11.785520E+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               1979552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3438.3
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               2.929943E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101080
 MPI messages size (bytes):
  total size                         1.144901E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.326685E+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               45568              35366371328
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726591885696
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  58831.
 MP_Allreduce        11057                   1512.
 MP_Sync                87
 MP_Alltoall          1724               36993716.
 MP_SendRecv          1806                 218624.
 MP_ISendRecv         1806                 218624.
 MP_Wait              9876
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.052  298.122  298.127
 qs_mol_dyn_low                       1  2.0    0.003    0.005  297.508  297.523
 qs_forces                           11  3.9    0.003    0.003  297.398  297.401
 qs_energies                         11  4.9    0.002    0.002  288.003  288.016
 scf_env_do_scf                      11  5.9    0.001    0.001  264.992  265.002
 velocity_verlet                     10  3.0    0.001    0.002  214.289  214.300
 scf_env_do_scf_inner_loop          118  6.6    0.004    0.009  141.346  141.347
 init_scf_loop                       11  6.9    0.000    0.000  123.386  123.388
 prepare_preconditioner              11  7.9    0.000    0.000  118.313  118.341
 make_preconditioner                 11  8.9    0.000    0.000  118.313  118.341
 make_full_inverse_cholesky          11  9.9    0.000    0.000   94.711  115.490
 qs_scf_new_mos                     118  7.6    0.001    0.001   89.892   90.035
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   89.891   90.035
 ot_scf_mini                        118  9.6    0.004    0.004   85.091   85.114
 dbcsr_multiply_generic            2527 12.6    0.214    0.221   84.130   84.626
 cp_fm_upper_to_full                105 14.8   52.559   75.149   52.559   75.149
 multiply_cannon                   2527 13.6    0.711    0.770   59.973   60.479
 multiply_cannon_loop              2527 14.6    0.475    0.495   56.407   57.585
 ot_mini                            118 10.6    0.001    0.001   44.492   44.519
 dbcsr_complete_redistribute        395 12.7    3.977    4.022   29.219   41.940
 rebuild_ks_matrix                  129  8.3    0.001    0.001   38.740   38.782
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   38.739   38.781
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   25.848   38.554
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   23.557   36.163
 qs_ks_update_qs_env                129  7.6    0.001    0.001   35.706   35.744
 mp_alltoall_i22                    718 14.1   21.326   33.916   21.326   33.916
 cp_fm_cholesky_invert               11 10.9   33.067   33.075   33.067   33.075
 mp_waitall_1                    104500 16.8   28.219   32.098   28.219   32.098
 qs_ot_get_p                        129 10.4    0.001    0.001   25.067   25.103
 qs_ot_get_derivative               118 11.6    0.002    0.002   24.217   24.239
 qs_ot_p2m_diag                      83 11.4    0.880    0.885   21.052   21.084
 qs_rho_update_rho_low              129  7.7    0.001    0.001   20.853   20.880
 calculate_rho_elec                 129  8.7    0.487    0.488   20.853   20.880
 make_m2s                          5054 13.6    0.077    0.081   19.652   20.537
 ot_diis_step                       118 11.6    0.022    0.023   20.246   20.247
 multiply_cannon_metrocomm3       10108 15.6    0.024    0.024   19.109   20.189
 make_images                       5054 14.6    3.804    3.919   19.169   20.057
 sum_up_and_integrate               129 10.3    0.324    0.325   19.977   20.051
 integrate_v_rspace                 129 11.3    0.004    0.004   19.652   19.726
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.358   19.616
 apply_single                       129 13.6    0.001    0.001   19.357   19.615
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   19.336   19.338
 multiply_cannon_multrec          10108 15.6   10.629   12.490   18.802   18.944
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.185   16.186
 cp_fm_diag_elpa_base                83 14.4   11.875   13.428   16.181   16.181
 multiply_cannon_sync_h2d         10108 15.6   15.785   15.792   15.785   15.792
 init_scf_run                        11  5.9    0.000    0.001   12.995   12.996
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   12.995   12.995
 pw_transfer                       1559 11.6    0.094    0.095   12.323   12.333
 hybrid_alltoall_any               5240 16.5    1.310    3.059   10.491   12.291
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011   12.086   12.096
 make_images_data                  5054 15.6    0.063    0.068   10.330   12.074
 fft_wrap_pw1pw2_140                527 13.2    0.545    0.547   10.748   10.762
 fft3d_ps                          1301 14.7    2.758    2.764   10.112   10.120
 dbcsr_mm_accdrv_process          20926 16.1    3.823    5.667    7.933    9.862
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.343    9.364
 wfi_extrapolate                     11  7.9    0.001    0.001    9.107    9.107
 mp_alltoall_d11v                  2423 14.1    8.216    9.032    8.216    9.032
 grid_integrate_task_list           129 12.3    8.651    8.841    8.651    8.841
 cp_fm_cholesky_decompose            22 10.9    8.791    8.805    8.791    8.805
 density_rs2pw                      129  9.7    0.005    0.005    8.326    8.453
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    8.050    8.051
 calculate_dm_sparse                129  9.5    0.001    0.001    7.394    7.536
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.413    6.475
 grid_collocate_task_list           129  9.7    6.412    6.454    6.412    6.454
 rs_scatter_matrices                140  9.7    3.698    4.719    6.093    6.324
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.014    6.066
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=298.127000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2606.545455, yerr=171.078591
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               1.262207E+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         3059                   6274.
 MP_Sync                 4
 MP_Alltoall            54                6805335.
 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    0.034    0.070   85.363   85.364
 qs_energies                          1  2.0    0.000    0.001   84.630   84.644
 ls_scf                               1  3.0    0.000    0.000   83.603   83.616
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.514   72.709
 multiply_cannon                    111  7.7    0.017    0.020   55.820   57.032
 multiply_cannon_loop               111  8.7    0.209    0.225   52.411   53.711
 ls_scf_main                          1  4.0    0.000    0.000   52.197   52.207
 density_matrix_trs4                  2  5.0    0.002    0.003   46.715   46.790
 ls_scf_init_scf                      1  4.0    0.018    0.024   28.381   28.387
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.242   27.301
 mp_waitall_1                     11031 10.9   22.408   25.313   22.408   25.313
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   24.998   25.017
 multiply_cannon_multrec           2664  9.7    8.177    8.918   15.482   17.211
 multiply_cannon_sync_h2d          2664  9.7   13.613   15.334   13.613   15.334
 make_m2s                           222  7.7    0.008    0.011   13.014   13.523
 make_images                        222  8.7    0.099    0.109   12.992   13.503
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.011    9.709   12.124
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.439    8.479
 make_images_data                   222  9.7    0.004    0.005    7.591    8.276
 dbcsr_mm_accdrv_process           4760 10.4    0.508    0.638    6.923    7.923
 hybrid_alltoall_any                227 10.6    0.217    1.833    6.558    7.766
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.216    7.091    6.216    7.091
 calculate_norms                   4752  9.8    5.517    6.138    5.517    6.138
 mp_sum_l                           807  5.4    3.148    5.210    3.148    5.210
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.991    5.160
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.016    2.049    4.684
 mp_irecv_dv                       6231 10.9    2.030    4.651    2.030    4.651
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.363    4.101
 make_images_sizes                  222  9.7    0.000    0.000    0.780    3.384
 mp_alltoall_i44                    222 10.7    0.780    3.384    0.780    3.384
 arnoldi_extremal                     4  6.8    0.000    0.000    3.216    3.244
 arnoldi_normal_ev                    4  7.8    0.003    0.017    3.216    3.244
 build_subspace                      16  8.4    0.009    0.012    3.117    3.119
 ls_scf_post                          1  4.0    0.000    0.000    3.026    3.040
 ls_scf_store_result                  1  5.0    0.000    0.000    2.852    2.888
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.290    2.719
 dbcsr_merge_single_wm              555 10.7    0.452    0.600    2.282    2.711
 make_images_pack                   222  9.7    2.207    2.617    2.209    2.618
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.013    2.303    2.545
 dbcsr_matrix_vector_mult_local     304 10.0    2.064    2.456    2.066    2.458
 dbcsr_sort_data                    658 11.4    2.088    2.443    2.088    2.443
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.278    2.347
 buffer_matrices_ensure_size        222  8.7    1.757    2.102    1.757    2.102
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.790    1.802
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.780    1.793
 qs_ks_build_kohn_sham_matrix         3  8.3    0.006    0.012    1.780    1.792
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.364000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1130.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               2.100183E+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         3058                  10339.
 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    0.048    0.087   91.356   91.358
 qs_energies                          1  2.0    0.001    0.012   90.742   90.753
 ls_scf                               1  3.0    0.002    0.019   89.406   89.433
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.039   75.433
 multiply_cannon                    111  7.7    0.028    0.038   53.203   56.752
 ls_scf_main                          1  4.0    0.000    0.001   54.916   54.928
 multiply_cannon_loop               111  8.7    0.116    0.122   49.907   52.562
 density_matrix_trs4                  2  5.0    0.003    0.025   49.169   49.338
 ls_scf_init_scf                      1  4.0    0.028    0.056   31.008   31.032
 mp_waitall_1                      9105 10.9   21.144   30.339   21.144   30.339
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.561   29.729
 multiply_cannon_multrec           1332  9.7   13.100   16.817   22.298   27.145
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.030   27.040
 multiply_cannon_metrocomm3        1332  9.7    0.006    0.007   11.836   21.152
 make_m2s                           222  7.7    0.006    0.007   15.297   15.963
 make_images                        222  8.7    1.576    1.954   15.267   15.933
 dbcsr_mm_accdrv_process           4041 10.4    0.277    0.453    8.798   10.407
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.394    9.955    8.394    9.955
 make_images_data                   222  9.7    0.004    0.004    8.799    9.744
 hybrid_alltoall_any                227 10.6    0.522    2.474    8.309    9.321
 mp_sum_l                           807  5.4    5.239    7.979    5.239    7.979
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.228    7.935
 mp_irecv_dv                       3311 11.0    3.209    7.880    3.209    7.880
 calculate_norms                   2376  9.8    5.989    6.792    5.989    6.792
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.018    6.319
 multiply_cannon_sync_h2d          1332  9.7    4.840    6.172    4.840    6.172
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.986    5.184
 arnoldi_extremal                     4  6.8    0.000    0.000    4.612    4.627
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.612    4.627
 build_subspace                      16  8.4    0.014    0.021    4.353    4.357
 ls_scf_post                          1  4.0    0.000    0.001    3.479    3.483
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.021    3.119    3.343
 ls_scf_store_result                  1  5.0    0.000    0.000    3.195    3.305
 dbcsr_matrix_vector_mult_local     304 10.0    2.739    3.212    2.741    3.214
 ls_scf_dm_to_ks                      2  5.0    0.001    0.016    2.623    2.716
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    1.143    2.690
 mp_allgather_i34                   111  8.7    0.994    2.492    0.994    2.492
 make_images_pack                   222  9.7    2.032    2.433    2.034    2.435
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.059    2.078
 dbcsr_sort_data                    436 11.2    1.841    2.070    1.841    2.070
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.047    2.065
 qs_ks_build_kohn_sham_matrix         3  8.3    0.007    0.037    2.047    2.065
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.358000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1719.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               2.711978E+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         3058                  11181.
 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    0.032    0.051   94.827   94.829
 qs_energies                          1  2.0    0.000    0.001   94.207   94.214
 ls_scf                               1  3.0    0.000    0.002   92.802   92.812
 dbcsr_multiply_generic             111  6.7    0.015    0.016   77.460   77.745
 ls_scf_main                          1  4.0    0.000    0.001   58.248   58.254
 multiply_cannon                    111  7.7    0.049    0.123   53.263   57.048
 multiply_cannon_loop               111  8.7    0.100    0.113   49.739   54.119
 density_matrix_trs4                  2  5.0    0.002    0.005   52.289   52.462
 mp_waitall_1                      7281 11.0   24.388   34.731   24.388   34.731
 ls_scf_init_scf                      1  4.0    0.010    0.036   30.941   30.952
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.732   29.823
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.300   27.319
 multiply_cannon_multrec            888  9.7   12.586   15.419   21.089   24.573
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.362   23.950
 make_m2s                           222  7.7    0.006    0.007   17.180   18.394
 make_images                        222  8.7    1.966    2.285   17.142   18.354
 hybrid_alltoall_any                227 10.6    0.616    2.809    9.471   10.888
 make_images_data                   222  9.7    0.003    0.004    9.810   10.832
 mp_sum_l                           807  5.4    5.459    9.451    5.459    9.451
 dbcsr_mm_accdrv_process           3754 10.4    0.250    0.409    8.030    9.219
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.662    8.810    7.662    8.810
 multiply_cannon_sync_h2d           888  9.7    6.081    7.619    6.081    7.619
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.240    7.530
 multiply_cannon_metrocomm1         888  9.7    0.002    0.003    3.836    7.228
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.490    7.050
 mp_irecv_dv                       2335 11.1    2.476    7.005    2.476    7.005
 arnoldi_extremal                     4  6.8    0.000    0.000    5.051    5.084
 arnoldi_normal_ev                    4  7.8    0.001    0.006    5.051    5.084
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.882    5.082
 build_subspace                      16  8.4    0.014    0.020    4.738    4.743
 calculate_norms                   1584  9.8    4.261    4.725    4.261    4.725
 mp_allgather_i34                   111  8.7    1.366    3.906    1.366    3.906
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.020    3.427    3.757
 ls_scf_post                          1  4.0    0.000    0.001    3.612    3.617
 dbcsr_matrix_vector_mult_local     304 10.0    3.030    3.605    3.032    3.607
 ls_scf_store_result                  1  5.0    0.000    0.000    3.316    3.415
 ls_scf_dm_to_ks                      2  5.0    0.000    0.001    2.862    2.970
 make_images_sizes                  222  9.7    0.000    0.000    1.052    2.310
 mp_alltoall_i44                    222 10.7    1.052    2.309    1.052    2.309
 dbcsr_sort_data                    325 11.1    1.877    2.205    1.877    2.205
 make_images_pack                   222  9.7    1.815    2.127    1.818    2.130
 dbcsr_finalize                     304  7.8    0.026    0.032    1.607    1.952
 dbcsr_data_release                9322 10.9    1.313    1.927    1.313    1.927
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.921    1.923
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.903    1.906
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.903    1.906
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.829000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2213.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               3.291939E+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         3058                  13371.
 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    0.041    0.069   97.229   97.232
 qs_energies                          1  2.0    0.000    0.002   96.353   96.360
 ls_scf                               1  3.0    0.000    0.000   94.692   94.697
 dbcsr_multiply_generic             111  6.7    0.017    0.022   78.414   78.696
 ls_scf_main                          1  4.0    0.000    0.001   58.868   58.870
 multiply_cannon                    111  7.7    0.064    0.118   51.542   55.400
 density_matrix_trs4                  2  5.0    0.002    0.005   52.734   52.850
 multiply_cannon_loop               111  8.7    0.114    0.127   46.559   49.690
 ls_scf_init_scf                      1  4.0    0.001    0.002   32.569   32.571
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   31.324   31.391
 mp_waitall_1                      6369 11.0   22.892   29.766   22.892   29.766
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   28.865   28.875
 multiply_cannon_multrec           1332  9.7   14.170   17.395   22.010   24.628
 make_m2s                           222  7.7    0.007    0.008   21.237   22.574
 make_images                        222  8.7    3.145    3.608   21.186   22.525
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    9.403   16.703
 make_images_data                   222  9.7    0.004    0.004   11.896   13.449
 hybrid_alltoall_any                227 10.6    0.797    3.832   11.214   12.887
 dbcsr_mm_accdrv_process           3641 10.4    0.202    0.410    7.480    9.002
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.109    8.596    7.109    8.596
 mp_sum_l                           807  5.4    4.042    7.111    4.042    7.111
 multiply_cannon_sync_h2d          1332  9.7    5.551    6.237    5.551    6.237
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.063    5.968
 mp_irecv_dv                       3229 10.9    2.040    5.890    2.040    5.890
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.099    5.556
 arnoldi_extremal                     4  6.8    0.000    0.000    5.231    5.248
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.231    5.248
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.426    4.985
 build_subspace                      16  8.4    0.014    0.021    4.898    4.906
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.521    4.706
 calculate_norms                   2376  9.8    4.171    4.557    4.171    4.557
 mp_allgather_i34                   111  8.7    2.112    4.392    2.112    4.392
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.020    3.596    3.920
 dbcsr_matrix_vector_mult_local     304 10.0    3.214    3.746    3.216    3.748
 dbcsr_sort_data                    658 11.4    3.070    3.556    3.070    3.556
 ls_scf_post                          1  4.0    0.000    0.000    3.254    3.261
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.806    3.236
 dbcsr_merge_single_wm              555 10.7    0.534    0.670    2.798    3.228
 ls_scf_dm_to_ks                      2  5.0    0.000    0.001    3.061    3.127
 ls_scf_store_result                  1  5.0    0.000    0.000    2.998    3.057
 dbcsr_data_release               10477 10.7    1.594    2.456    1.594    2.456
 dbcsr_finalize                     304  7.8    0.049    0.061    1.806    2.069
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.989    1.991
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.965    1.967
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.003    1.965    1.967
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.232000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2695.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               4.625080E+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         3049                  15663.
 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    0.040    0.059   99.573   99.574
 qs_energies                          1  2.0    0.000    0.000   98.770   98.776
 ls_scf                               1  3.0    0.000    0.000   96.810   96.816
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.024   78.240
 ls_scf_main                          1  4.0    0.000    0.000   62.318   62.318
 multiply_cannon                    111  7.7    0.074    0.129   55.295   60.836
 density_matrix_trs4                  2  5.0    0.002    0.003   55.027   55.115
 multiply_cannon_loop               111  8.7    0.069    0.076   50.901   52.472
 mp_waitall_1                      5436 11.0   26.692   31.904   26.692   31.904
 ls_scf_init_scf                      1  4.0    0.000    0.001   30.872   30.878
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.509   29.544
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.318   27.325
 multiply_cannon_multrec            444  9.7   13.977   16.451   21.002   22.717
 make_m2s                           222  7.7    0.004    0.005   17.845   20.211
 make_images                        222  8.7    3.721    4.430   17.783   20.151
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.190   16.553
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.268   14.277
 make_images_data                   222  9.7    0.003    0.004   10.036   12.423
 hybrid_alltoall_any                227 10.6    0.789    3.762    9.899   12.319
 dbcsr_mm_accdrv_process           3003 10.4    0.176    0.349    6.731    7.838
 multiply_cannon_sync_h2d           444  9.7    6.569    7.583    6.569    7.583
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.417    7.497    6.417    7.497
 mp_allgather_i34                   111  8.7    2.631    7.001    2.631    7.001
 arnoldi_extremal                     4  6.8    0.000    0.000    5.833    5.843
 arnoldi_normal_ev                    4  7.8    0.016    0.037    5.833    5.842
 build_subspace                      16  8.4    0.015    0.020    5.418    5.427
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.533    4.704
 mp_sum_l                           807  5.4    2.923    4.593    2.923    4.593
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.020    4.182    4.384
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.676    4.366
 mp_irecv_dv                       1241 11.2    1.658    4.342    1.658    4.342
 dbcsr_matrix_vector_mult_local     304 10.0    3.728    4.199    3.730    4.201
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.730    3.805
 calculate_norms                    792  9.8    3.561    3.689    3.561    3.689
 ls_scf_post                          1  4.0    0.000    0.000    3.620    3.626
 make_images_sizes                  222  9.7    0.000    0.000    1.163    3.518
 mp_alltoall_i44                    222 10.7    1.163    3.518    1.163    3.518
 ls_scf_store_result                  1  5.0    0.000    0.000    3.405    3.441
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.000    3.395
 dbcsr_finalize                     304  7.8    0.062    0.078    2.195    2.278
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.260    2.261
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.228    2.229
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.228    2.229
 dbcsr_merge_all                    275  8.9    0.474    0.531    2.047    2.114
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.574000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3634.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/15b8176f3f1ac853f85861d42f1522ebe17008b3_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               8.715342E+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         3043                  21950.
 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    0.081    0.120  108.687  108.694
 qs_energies                          1  2.0    0.000    0.000  107.246  107.258
 ls_scf                               1  3.0    0.000    0.000  104.310  104.322
 dbcsr_multiply_generic             111  6.7    0.023    0.028   77.651   77.793
 ls_scf_main                          1  4.0    0.000    0.000   66.477   66.492
 density_matrix_trs4                  2  5.0    0.002    0.003   57.176   57.226
 multiply_cannon                    111  7.7    0.149    0.226   50.099   52.106
 multiply_cannon_loop               111  8.7    0.067    0.069   46.618   47.529
 ls_scf_init_scf                      1  4.0    0.001    0.001   34.121   34.168
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.436   32.459
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.621   29.634
 mp_waitall_1                      4527 11.1   22.347   26.152   22.347   26.152
 make_m2s                           222  7.7    0.005    0.005   23.872   24.882
 make_images                        222  8.7    4.582    4.954   23.766   24.774
 multiply_cannon_multrec            444  9.7   17.927   18.772   22.519   23.149
 hybrid_alltoall_any                227 10.6    1.660    3.622   12.913   15.592
 make_images_data                   222  9.7    0.003    0.003   13.121   15.572
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.623   11.111
 multiply_cannon_sync_h2d           444  9.7    8.847    8.890    8.847    8.890
 arnoldi_extremal                     4  6.8    0.000    0.000    7.430    7.440
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.430    7.440
 build_subspace                      16  8.4    0.026    0.036    6.886    6.896
 dbcsr_matrix_vector_mult           304  9.0    0.016    0.033    5.505    5.690
 dbcsr_matrix_vector_mult_local     304 10.0    5.091    5.430    5.094    5.432
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.232    5.326
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.987    5.245
 dbcsr_mm_accdrv_process           1814 10.4    0.255    0.322    4.429    4.561
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.128    4.256    4.128    4.256
 ls_scf_post                          1  4.0    0.000    0.000    3.712    3.723
 mp_allgather_i34                   111  8.7    1.134    3.581    1.134    3.581
 make_images_sizes                  222  9.7    0.000    0.000    1.427    3.498
 mp_alltoall_i44                    222 10.7    1.427    3.497    1.427    3.497
 ls_scf_store_result                  1  5.0    0.000    0.000    3.413    3.426
 calculate_norms                    792  9.8    3.245    3.277    3.245    3.277
 dbcsr_finalize                     304  7.8    0.082    0.089    3.088    3.166
 dbcsr_merge_all                    275  8.9    0.893    0.915    2.874    2.945
 qs_energies_init_hamiltonians        1  3.0    0.001    0.002    2.905    2.906
 dbcsr_complete_redistribute          5  7.6    1.434    1.471    2.767    2.884
 dbcsr_data_release               12724 10.6    2.334    2.866    2.334    2.866
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.594    2.643
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.528    2.577
 qs_ks_build_kohn_sham_matrix         3  8.3    0.015    0.062    2.528    2.577
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.407    2.532
 dbcsr_sort_data                    325 11.1    2.441    2.501    2.441    2.501
 dbcsr_new_transposed                 4  7.5    0.243    0.249    2.248    2.259
 dbcsr_frobenius_norm                74  6.6    2.058    2.130    2.192    2.231
 dbcsr_add_d                        103  6.2    0.000    0.000    2.133    2.204
 dbcsr_add_anytype                  103  7.2    0.859    0.891    2.133    2.204
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.694000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6884.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 15b8176f3f1ac853f85861d42f1522ebe17008b3
Summary: empty
Status: OK