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


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 GIT Revision: e790daffb71be1cee1ff37897efe550b44207090


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

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

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/01
 job id: 47161676
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/02
 job id: 47161677
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/03
 job id: 47161678
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/04
 job id: 47161679
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/05
 job id: 47161680
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/06
 job id: 47161681
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/07
 job id: 47161683
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/08
 job id: 47161684
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/09
 job id: 47161685
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/10
 job id: 47161686
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/11
 job id: 47161687
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/12
 job id: 47161688
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/13
 job id: 47161689
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/14
 job id: 47161690
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/15
 job id: 47161691
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/16
 job id: 47161692
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/17
 job id: 47161693
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/18
 job id: 47161694
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/19
 job id: 47161696
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/20
 job id: 47161697
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/21
 job id: 47161698
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/22
 job id: 47161699
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/23
 job id: 47161700
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/24
 job id: 47161701
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/25
 job id: 47161702
 --- 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/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/26
 job id: 47161703
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/27
 job id: 47161704
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (64n/12r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (64n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.035  133.287  133.288
 farming_run                          1  2.0  132.731  132.732  133.257  133.260
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.469891E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1103589.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.009    0.081  114.661  114.713
 qs_energies                          1  2.0    0.000    0.000  114.467  114.468
 mp2_main                             1  3.0    0.000    0.000  112.429  112.431
 mp2_gpw_main                         1  4.0    0.019    0.026  111.435  111.437
 mp2_ri_gpw_compute_in                1  5.0    0.171    0.172   92.290   92.878
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   54.815   55.404
 mp2_eri_3c_integrate_gpw           272  7.0    0.153    0.167   41.254   46.640
 get_2c_integrals                     1  6.0    0.008    0.011   36.671   37.303
 integrate_v_rspace                 273  8.0    0.434    0.450   24.700   29.789
 pw_transfer                       6555 10.6    0.375    0.388   27.293   28.011
 fft_wrap_pw1pw2                   5465 11.4    0.046    0.048   25.943   26.667
 grid_integrate_task_list           273  9.0   20.535   26.099   20.535   26.099
 fft_wrap_pw1pw2_100               2178 12.4    1.165    1.231   23.472   24.189
 compute_2c_integrals                 1  7.0    0.002    0.002   19.213   19.214
 rpa_ri_compute_en                    1  5.0    0.019    0.021   19.037   19.171
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.003   18.838   18.939
 mp2_eri_2c_integrate_gpw             1  9.0    2.398    2.437   18.836   18.938
 cp_fm_cholesky_decompose            12  8.2   17.397   18.034   17.397   18.034
 cholesky_decomp                      1  7.0    0.000    0.000   16.307   16.946
 fft3d_s                           5443 13.4   16.115   16.655   16.136   16.677
 ao_to_mo_and_store_B_mult_1        272  7.0   10.729   15.314   10.729   15.314
 calculate_wavefunction             272  8.0    5.396    5.554   12.469   13.106
 rpa_num_int                          1  6.0    0.000    0.000   10.606   10.615
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.591   10.593
 calc_mat_Q                           8  8.0    0.000    0.000    9.458    9.538
 contract_S_to_Q                      8  9.0    0.000    0.000    8.880    8.959
 calc_potential_gpw                 544  9.5    0.005    0.006    8.193    8.601
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.475    8.566
 parallel_gemm_fm_cosma              14 10.1    8.475    8.566    8.475    8.566
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.174    8.412
 potential_pw2rs                    545 10.0    0.107    0.109    7.695    8.327
 create_integ_mat                     1  6.0    0.014    0.027    7.747    7.757
 collocate_single_gaussian          272 10.0    0.039    0.041    7.455    7.679
 array2fm                             1  7.0    0.000    0.000    6.699    7.157
 pw_scatter_s                      2720 13.7    4.395    4.545    4.395    4.545
 pw_gather_s                       2722 13.2    3.868    4.229    3.868    4.229
 array2fm_buffer_send                 1  8.0    3.025    3.157    3.025    3.157
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.434140, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2812.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.038  394.798  394.799
 farming_run                          1  2.0  394.010  394.013  394.763  394.766
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.228550E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              743                 386399.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77
 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    0.010    0.031  208.641  208.642
 qs_energies                          1  2.0    0.000    0.000  208.432  208.438
 scf_env_do_scf                       1  3.0    0.000    0.000  106.300  106.300
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  105.400  105.408
 rebuild_ks_matrix                    4  6.0    0.000    0.000  105.399  105.406
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.064  105.399  105.406
 hfx_ks_matrix                        4  8.0    0.001    0.001  105.014  105.018
 integrate_four_center                4  9.0    0.144    0.457  105.013  105.017
 mp2_main                             1  3.0    0.000    0.000  101.771  101.778
 mp2_gpw_main                         1  4.0    0.032    0.044  100.928  100.938
 integrate_four_center_main           4 10.0    0.101    0.560   96.637   99.482
 integrate_four_center_bin          262 11.0   96.536   99.476   96.536   99.476
 init_scf_loop                        1  4.0    0.000    0.000   92.355   92.355
 mp2_ri_gpw_compute_in                1  5.0    0.063    0.064   74.251   75.312
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   53.937   54.997
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.165   41.667   46.605
 integrate_v_rspace                  95  8.0    0.397    0.565   28.059   32.803
 pw_transfer                       2240 10.6    0.143    0.175   29.919   30.321
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.022   28.934   29.348
 ao_to_mo_and_store_B_mult_1         91  7.0   10.588   28.486   10.588   28.486
 grid_integrate_task_list            95  9.0   23.349   28.316   23.349   28.316
 mp2_ri_gpw_compute_en                1  5.0    0.054    0.062   26.529   28.169
 fft_wrap_pw1pw2_100                730 12.4    1.272    1.463   26.638   27.073
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.831    1.893   24.822   24.831
 get_2c_integrals                     1  6.0    0.000    0.000   20.227   20.250
 compute_2c_integrals                 1  7.0    0.002    0.003   19.209   19.211
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   18.854   19.090
 mp2_eri_2c_integrate_gpw             1  9.0    1.741    1.874   18.853   19.088
 fft3d_s                           1823 13.4   18.447   18.734   18.460   18.747
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   13.944   13.944
 calculate_wavefunction              91  8.0    2.010    2.048    9.731    9.986
 potential_pw2rs                    186 10.0    0.033    0.035    8.632    9.307
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.557    0.579    8.772    9.298
 local_gemm                         172  8.0    8.214    8.727    8.214    8.727
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.000    0.001    8.229    8.558
 mp2_ri_gpw_compute_en_comm          22  7.0    0.503    0.518    7.825    8.235
 collocate_single_gaussian           91 10.0    0.017    0.023    7.890    8.154
 calc_potential_gpw                 182  9.5    0.002    0.002    7.899    8.121
 mp2_ri_gpw_compute_en_ener         172  7.0    6.350    6.418    6.350    6.418
 mp_sendrecv_dm3                   2068  8.0    5.851    6.236    5.851    6.236
 mp_sync                             37 10.5    3.021    6.068    3.021    6.068
 pw_gather_s                        912 13.2    4.897    5.431    4.897    5.431
 pw_scatter_s                       910 13.7    3.924    4.273    3.924    4.273
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.923092, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1515.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             451.837952E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62385.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.029   53.033   53.035
 qs_mol_dyn_low                       1  2.0    0.003    0.004   52.740   52.817
 qs_forces                           11  3.9    0.002    0.003   52.289   52.290
 qs_energies                         11  4.9    0.001    0.001   50.826   50.839
 scf_env_do_scf                      11  5.9    0.000    0.001   44.877   44.878
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   42.856   42.856
 qs_scf_new_mos                     108  7.5    0.000    0.001   32.671   32.960
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   32.671   32.959
 dbcsr_multiply_generic            2286 12.5    0.095    0.098   32.390   32.859
 ot_scf_mini                        108  9.5    0.002    0.002   30.983   31.152
 multiply_cannon                   2286 13.5    0.178    0.187   25.298   26.827
 multiply_cannon_loop              2286 14.5    1.465    1.553   24.619   26.200
 velocity_verlet                     10  3.0    0.001    0.001   26.000   26.004
 ot_mini                            108 10.5    0.001    0.001   18.570   18.812
 qs_ot_get_derivative               108 11.5    0.001    0.001   15.657   15.830
 mp_waitall_1                    245248 16.5    7.887   13.754    7.887   13.754
 multiply_cannon_metrocomm3       54864 15.5    0.067    0.073    5.630   12.323
 multiply_cannon_multrec          54864 15.5    4.283    6.686    7.519   10.971
 qs_ot_get_p                        119 10.4    0.001    0.001    7.805    8.086
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.900    8.022
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.899    8.022
 multiply_cannon_sync_h2d         54864 15.5    5.957    7.181    5.957    7.181
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.961    7.074
 mp_sum_l                          7287 12.8    5.062    6.681    5.062    6.681
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.567    6.017
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.268    5.314
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.029    5.124
 init_scf_run                        11  5.9    0.000    0.001    4.654    4.655
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.654    4.654
 sum_up_and_integrate               119 10.3    0.012    0.014    4.540    4.546
 integrate_v_rspace                 119 11.3    0.002    0.002    4.528    4.536
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.464    4.464
 dbcsr_mm_accdrv_process          76910 16.1    1.137    1.817    3.157    4.434
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.260    4.359
 calculate_rho_elec                 119  8.7    0.012    0.017    4.260    4.359
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.248    4.248
 cp_fm_redistribute_end              50 14.0    2.167    4.221    2.175    4.224
 cp_fm_diag_elpa_base                50 14.0    2.043    4.111    2.048    4.119
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.902    3.093
 apply_single                       119 13.6    0.000    0.000    2.902    3.093
 calculate_dm_sparse                119  9.5    0.000    0.001    2.901    3.052
 rs_pw_transfer                     974 11.9    0.011    0.012    2.762    2.872
 ot_diis_step                       108 11.5    0.006    0.006    2.664    2.665
 jit_kernel_multiply                 13 15.8    1.959    2.565    1.959    2.565
 multiply_cannon_metrocomm1       54864 15.5    0.053    0.059    1.579    2.515
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.502    2.506
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.412    2.491
 density_rs2pw                      119  9.7    0.004    0.005    2.231    2.356
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.233    2.235
 acc_transpose_blocks             54864 15.5    0.226    0.248    1.729    2.191
 grid_integrate_task_list           119 12.3    2.024    2.133    2.024    2.133
 wfi_extrapolate                     11  7.9    0.001    0.001    2.081    2.081
 init_scf_loop                       11  6.9    0.000    0.000    2.005    2.005
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.926    1.969
 potential_pw2rs                    119 12.3    0.004    0.004    1.868    1.875
 pw_transfer                       1439 11.6    0.052    0.056    1.764    1.833
 mp_sum_d                          4135 12.0    1.208    1.812    1.208    1.812
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.689    1.757
 make_m2s                          4572 13.5    0.053    0.056    1.716    1.755
 make_images                       4572 14.5    0.133    0.139    1.633    1.673
 mp_alltoall_d11v                  2130 13.8    1.282    1.454    1.282    1.454
 mp_waitany                       12084 13.8    1.264    1.447    1.264    1.447
 grid_collocate_task_list           119  9.7    1.359    1.437    1.359    1.437
 fft3d_ps                          1201 14.6    0.376    0.479    1.331    1.398
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.374    1.395
 fft_wrap_pw1pw2_140                487 13.2    0.185    0.201    1.307    1.377
 dbcsr_dot_sd                      1205 11.9    0.049    0.060    0.670    1.082
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.035000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.727273, yerr=0.445362
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             487.915520E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62664.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060                1861874.
 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    0.018    0.051   40.325   40.326
 qs_mol_dyn_low                       1  2.0    0.003    0.009   40.070   40.078
 qs_forces                           11  3.9    0.003    0.007   38.760   38.761
 qs_energies                         11  4.9    0.002    0.008   37.060   37.063
 scf_env_do_scf                      11  5.9    0.001    0.003   31.906   31.907
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.011   29.417   29.418
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   21.311   21.672
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.126   20.374
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.125   20.374
 velocity_verlet                     10  3.0    0.002    0.007   19.536   19.565
 ot_scf_mini                        108  9.5    0.003    0.004   19.230   19.402
 multiply_cannon                   2286 13.5    0.206    0.214   16.292   17.860
 multiply_cannon_loop              2286 14.5    0.904    0.972   15.184   16.503
 ot_mini                            108 10.5    0.001    0.001   11.782   12.015
 mp_waitall_1                    200699 16.5    5.624   10.705    5.624   10.705
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.316    9.493
 multiply_cannon_metrocomm3       27432 15.5    0.066    0.068    4.088    9.392
 multiply_cannon_multrec          27432 15.5    2.005    4.339    5.896    8.707
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.250    7.389
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.016    7.250    7.389
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.403    6.528
 dbcsr_mm_accdrv_process          47894 16.0    2.959    4.944    3.822    5.646
 qs_ot_get_p                        119 10.4    0.001    0.002    4.538    4.778
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.590    4.442
 sum_up_and_integrate               119 10.3    0.025    0.028    4.237    4.243
 integrate_v_rspace                 119 11.3    0.002    0.003    4.212    4.219
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.049    4.122
 apply_single                       119 13.6    0.000    0.000    3.048    4.122
 mp_sum_l                          7287 12.8    2.053    4.006    2.053    4.006
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.877    3.908
 calculate_rho_elec                 119  8.7    0.021    0.025    3.877    3.907
 init_scf_run                        11  5.9    0.000    0.001    3.887    3.888
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.887    3.887
 rs_pw_transfer                     974 11.9    0.010    0.011    2.688    3.129
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    3.072    3.090
 multiply_cannon_sync_h2d         27432 15.5    2.197    2.839    2.197    2.839
 make_m2s                          4572 13.5    0.052    0.054    2.523    2.738
 make_images                       4572 14.5    0.201    0.238    2.432    2.645
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.629    2.629
 density_rs2pw                      119  9.7    0.004    0.004    2.155    2.598
 init_scf_loop                       11  6.9    0.002    0.015    2.467    2.467
 ot_diis_step                       108 11.5    0.011    0.011    2.417    2.418
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.352    2.354
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.296    2.296
 cp_fm_redistribute_end              50 14.0    1.164    2.270    1.168    2.273
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    2.169    2.259
 cp_fm_diag_elpa_base                50 14.0    1.072    2.175    1.101    2.216
 calculate_dm_sparse                119  9.5    0.000    0.001    2.033    2.109
 pw_transfer                       1439 11.6    0.066    0.070    1.937    1.970
 potential_pw2rs                    119 12.3    0.006    0.006    1.958    1.968
 grid_integrate_task_list           119 12.3    1.835    1.925    1.835    1.925
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    1.906    1.908
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.845    1.880
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.683    1.721
 jit_kernel_multiply                  8 16.2    0.810    1.590    0.810    1.590
 make_images_data                  4572 15.5    0.044    0.050    1.156    1.581
 prepare_preconditioner              11  7.9    0.000    0.000    1.541    1.570
 make_preconditioner                 11  8.9    0.000    0.001    1.541    1.570
 acc_transpose_blocks             27432 15.5    0.111    0.116    1.209    1.513
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.439    1.501
 fft_wrap_pw1pw2_140                487 13.2    0.201    0.213    1.445    1.481
 wfi_extrapolate                     11  7.9    0.001    0.001    1.473    1.473
 hybrid_alltoall_any               4725 16.4    0.051    0.112    1.004    1.472
 fft3d_ps                          1201 14.6    0.524    0.581    1.397    1.425
 grid_collocate_task_list           119  9.7    1.269    1.423    1.269    1.423
 mp_sum_dm                          438  4.9    1.276    1.334    1.276    1.334
 mp_alltoall_d11v                  2130 13.8    1.186    1.324    1.186    1.324
 mp_allgather_i34                  2286 14.5    0.551    1.300    0.551    1.300
 update_particle_set                 20  4.0    0.000    0.000    1.248    1.278
 md_write_output                     11  3.9    0.030    1.262    0.031    1.277
 md_output                           10  3.0    0.000    0.000    0.029    1.256
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.243    1.251
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.172    1.221
 mp_sum_d                          4135 12.0    0.620    1.078    0.620    1.078
 mp_waitany                        5720 13.7    0.562    1.035    0.562    1.035
 rs_pw_transfer_RS2PW_140           130 11.5    0.137    0.145    0.585    1.020
 qs_energies_init_hamiltonians       11  5.9    0.000    0.003    0.971    0.972
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.909    0.923
 acc_transpose_blocks_kernels     27432 16.5    0.182    0.274    0.658    0.868
 rs_pw_transfer_PW2RS_50            119 14.3    0.587    0.608    0.774    0.816
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.326000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.636364, yerr=1.871933
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             521.457664E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63497.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                1434464.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.083   38.185   38.186
 qs_mol_dyn_low                       1  2.0    0.003    0.003   35.262   37.840
 qs_forces                           11  3.9    0.007    0.031   35.118   35.119
 qs_energies                         11  4.9    0.001    0.005   33.497   33.500
 scf_env_do_scf                      11  5.9    0.001    0.001   26.627   26.627
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   23.950   23.951
 dbcsr_multiply_generic            2286 12.5    0.097    0.099   18.601   18.736
 multiply_cannon                   2286 13.5    0.196    0.205   15.109   15.874
 velocity_verlet                     10  3.0    0.001    0.001   15.765   15.767
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.457   15.477
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.456   15.476
 multiply_cannon_loop              2286 14.5    0.635    0.662   14.296   15.199
 ot_scf_mini                        108  9.5    0.002    0.003   14.707   14.724
 ot_mini                            108 10.5    0.001    0.001    8.957    8.975
 multiply_cannon_multrec          18288 15.5    1.940    2.902    7.670    8.852
 dbcsr_mm_accdrv_process          38222 16.0    5.124    7.293    5.645    7.550
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.421    7.439
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.530    6.557
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.530    6.556
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.767    5.791
 init_scf_run                        11  5.9    0.000    0.001    5.634    5.635
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.634    5.635
 mp_waitall_1                    158411 16.6    3.861    5.276    3.861    5.276
 calculate_first_density_matrix       1  7.0    0.000    0.002    4.369    4.372
 multiply_cannon_metrocomm3       18288 15.5    0.043    0.045    2.204    4.299
 sum_up_and_integrate               119 10.3    0.030    0.031    4.094    4.100
 integrate_v_rspace                 119 11.3    0.003    0.003    4.064    4.073
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.668    3.669
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.647    3.653
 calculate_rho_elec                 119  8.7    0.031    0.031    3.647    3.652
 qs_ot_get_p                        119 10.4    0.001    0.001    3.516    3.545
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.492    3.503
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.749    3.376
 rs_pw_transfer                     974 11.9    0.009    0.010    2.457    2.710
 md_output                           10  3.0    0.000    0.000    0.087    2.699
 mp_max_l                            33  2.8    2.579    2.662    2.579    2.662
 init_scf_loop                       11  6.9    0.000    0.002    2.656    2.657
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    2.396    2.402
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.065    2.396
 apply_single                       119 13.6    0.000    0.000    2.065    2.395
 density_rs2pw                      119  9.7    0.004    0.004    2.124    2.382
 write_restart                       10  4.0    0.072    2.301    0.073    2.302
 multiply_cannon_metrocomm1       18288 15.5    0.028    0.029    0.743    2.138
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.116    2.117
 make_m2s                          4572 13.5    0.044    0.045    1.877    2.038
 pw_transfer                       1439 11.6    0.065    0.069    2.015    2.031
 jit_kernel_multiply                  6 16.5    0.469    2.025    0.469    2.025
 make_images                       4572 14.5    0.191    0.204    1.790    1.950
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.921    1.939
 grid_integrate_task_list           119 12.3    1.803    1.884    1.803    1.884
 calculate_dm_sparse                119  9.5    0.000    0.000    1.841    1.853
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.842    1.851
 potential_pw2rs                    119 12.3    0.007    0.008    1.839    1.849
 cp_fm_diag_elpa_base                50 14.0    1.817    1.831    1.841    1.849
 prepare_preconditioner              11  7.9    0.000    0.000    1.838    1.840
 make_preconditioner                 11  8.9    0.000    0.001    1.838    1.840
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.687    1.778
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.649    1.661
 mp_sum_l                          7287 12.8    1.256    1.612    1.256    1.612
 multiply_cannon_sync_h2d         18288 15.5    1.380    1.521    1.380    1.521
 fft_wrap_pw1pw2_140                487 13.2    0.252    0.258    1.498    1.516
 ot_diis_step                       108 11.5    0.011    0.012    1.509    1.509
 fft3d_ps                          1201 14.6    0.532    0.549    1.410    1.427
 grid_collocate_task_list           119  9.7    1.245    1.397    1.245    1.397
 acc_transpose_blocks             18288 15.5    0.076    0.078    1.251    1.275
 wfi_extrapolate                     11  7.9    0.001    0.001    1.208    1.208
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.189    1.196
 make_images_data                  4572 15.5    0.044    0.048    0.849    1.020
 qs_energies_init_hamiltonians       11  5.9    0.000    0.002    0.974    0.975
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.931    0.944
 hybrid_alltoall_any               4725 16.4    0.055    0.113    0.730    0.916
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.836    0.838
 mp_alltoall_d11v                  2130 13.8    0.725    0.838    0.725    0.838
 mp_waitany                        9880 13.7    0.550    0.834    0.550    0.834
 acc_transpose_blocks_kernels     18288 16.5    0.211    0.221    0.797    0.810
 rs_pw_transfer_RS2PW_140           130 11.5    0.118    0.122    0.543    0.810
 cp_fm_cholesky_invert               11 10.9    0.792    0.795    0.792    0.795
 mp_alltoall_z22v                  1201 16.6    0.721    0.790    0.721    0.790
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=38.186000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.818182, yerr=2.289032
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             554.930176E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63496.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.026    0.036   37.777   37.778
 qs_mol_dyn_low                       1  2.0    0.003    0.004   35.839   37.603
 qs_forces                           11  3.9    0.018    0.056   35.472   35.473
 qs_energies                         11  4.9    0.001    0.001   33.709   33.727
 scf_env_do_scf                      11  5.9    0.000    0.001   28.500   28.502
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   25.005   25.005
 velocity_verlet                     10  3.0    0.001    0.001   18.392   18.404
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   18.235   18.331
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.399   16.454
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.398   16.454
 ot_scf_mini                        108  9.5    0.002    0.003   15.449   15.500
 multiply_cannon                   2286 13.5    0.221    0.234   14.604   14.930
 multiply_cannon_loop              2286 14.5    0.948    0.979   13.651   14.032
 ot_mini                            108 10.5    0.001    0.001    9.290    9.361
 multiply_cannon_multrec          27432 15.5    2.360    3.054    8.750    9.097
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.455    7.509
 dbcsr_mm_accdrv_process          47916 15.9    5.370    7.103    6.301    7.497
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.687    6.737
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.686    6.736
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.922    5.966
 sum_up_and_integrate               119 10.3    0.035    0.037    3.919    3.927
 integrate_v_rspace                 119 11.3    0.003    0.003    3.884    3.893
 init_scf_run                        11  5.9    0.000    0.001    3.831    3.832
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.831    3.831
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.619    3.655
 calculate_rho_elec                 119  8.7    0.040    0.046    3.618    3.655
 qs_ot_get_p                        119 10.4    0.001    0.001    3.523    3.600
 init_scf_loop                       11  6.9    0.000    0.000    3.476    3.477
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.809    3.204
 prepare_preconditioner              11  7.9    0.000    0.000    2.621    2.631
 make_preconditioner                 11  8.9    0.000    0.000    2.621    2.631
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.231    2.561
 mp_waitall_1                    137007 16.6    1.866    2.525    1.866    2.525
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.421    2.423
 make_m2s                          4572 13.5    0.054    0.055    2.237    2.361
 rs_pw_transfer                     974 11.9    0.009    0.009    2.134    2.331
 make_images                       4572 14.5    0.271    0.332    2.130    2.252
 qs_ot_p2m_diag                      50 11.0    0.015    0.022    2.203    2.211
 density_rs2pw                      119  9.7    0.004    0.004    2.012    2.197
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.059    2.190
 apply_single                       119 13.6    0.000    0.000    2.058    2.189
 md_output                           10  3.0    0.000    0.000    0.090    2.108
 pw_transfer                       1439 11.6    0.065    0.070    2.068    2.102
 calculate_dm_sparse                119  9.5    0.000    0.000    2.036    2.092
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.975    2.013
 md_write_output                     11  3.9    0.081    1.920    0.084    1.976
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.939    1.968
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.927    1.928
 grid_integrate_task_list           119 12.3    1.829    1.916    1.829    1.916
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.886    1.886
 mp_max_l                            33  2.8    1.765    1.842    1.765    1.842
 ot_diis_step                       108 11.5    0.012    0.012    1.791    1.791
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.747    1.760
 potential_pw2rs                    119 12.3    0.009    0.009    1.655    1.658
 fft_wrap_pw1pw2_140                487 13.2    0.287    0.302    1.609    1.650
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.628    1.637
 cp_fm_diag_elpa_base                50 14.0    1.593    1.610    1.626    1.635
 jit_kernel_multiply                  8 15.7    0.869    1.623    0.869    1.623
 acc_transpose_blocks             27432 15.5    0.112    0.115    1.477    1.493
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.759    1.446
 fft3d_ps                          1201 14.6    0.560    0.610    1.414    1.442
 grid_collocate_task_list           119  9.7    1.248    1.368    1.248    1.368
 wfi_extrapolate                     11  7.9    0.001    0.001    1.353    1.353
 mp_sum_l                          7287 12.8    0.961    1.247    0.961    1.247
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.205    1.216
 cp_fm_upper_to_full                 72 14.2    0.811    1.158    0.811    1.158
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.127    1.144
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.118    1.135
 multiply_cannon_sync_h2d         27432 15.5    0.986    1.061    0.986    1.061
 dbcsr_complete_redistribute        329 12.2    0.119    0.145    0.774    1.044
 make_images_data                  4572 15.5    0.044    0.047    0.877    1.012
 hybrid_alltoall_any               4725 16.4    0.062    0.151    0.763    0.940
 mp_alltoall_d11v                  2130 13.8    0.752    0.904    0.752    0.904
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.793    0.869
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.855    0.860
 acc_transpose_blocks_kernels     27432 16.5    0.272    0.280    0.827    0.837
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.566    0.835
 cp_fm_cholesky_invert               11 10.9    0.805    0.809    0.805    0.809
 mp_alltoall_z22v                  1201 16.6    0.738    0.761    0.738    0.761
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.778000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.181818, yerr=2.208174
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             603.324416E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63495.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.032   33.898   33.899
 qs_mol_dyn_low                       1  2.0    0.003    0.003   32.190   33.710
 qs_forces                           11  3.9    0.002    0.002   31.666   31.667
 qs_energies                         11  4.9    0.001    0.001   29.861   29.865
 scf_env_do_scf                      11  5.9    0.000    0.001   24.804   24.804
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   21.822   21.823
 velocity_verlet                     10  3.0    0.001    0.001   16.863   16.888
 dbcsr_multiply_generic            2286 12.5    0.096    0.101   13.449   13.619
 qs_scf_new_mos                     108  7.5    0.001    0.001   12.637   12.670
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   12.637   12.670
 ot_scf_mini                        108  9.5    0.002    0.002   11.879   11.911
 multiply_cannon                   2286 13.5    0.233    0.241   10.116   10.608
 multiply_cannon_loop              2286 14.5    0.333    0.343    9.119    9.407
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.721    6.758
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.721    6.758
 ot_mini                            108 10.5    0.001    0.001    6.623    6.662
 multiply_cannon_multrec           9144 15.5    1.603    1.966    5.766    6.153
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.993    6.027
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.246    5.276
 sum_up_and_integrate               119 10.3    0.037    0.041    4.264    4.269
 integrate_v_rspace                 119 11.3    0.003    0.003    4.226    4.232
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.177    4.194
 calculate_rho_elec                 119  8.7    0.060    0.061    4.177    4.193
 dbcsr_mm_accdrv_process          12550 15.8    3.313    4.110    4.064    4.162
 init_scf_run                        11  5.9    0.000    0.001    3.527    3.527
 scf_env_initial_rho_setup           11  6.9    0.009    0.009    3.527    3.527
 qs_ot_get_p                        119 10.4    0.001    0.001    3.283    3.335
 mp_waitall_1                    115863 16.7    2.602    3.123    2.602    3.123
 init_scf_loop                       11  6.9    0.000    0.000    2.953    2.954
 rs_pw_transfer                     974 11.9    0.008    0.008    2.494    2.633
 density_rs2pw                      119  9.7    0.004    0.004    2.423    2.575
 make_m2s                          4572 13.5    0.034    0.035    2.345    2.537
 make_images                       4572 14.5    0.268    0.299    2.254    2.445
 pw_transfer                       1439 11.6    0.066    0.069    2.407    2.418
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.313    2.325
 prepare_preconditioner              11  7.9    0.000    0.000    2.136    2.142
 make_preconditioner                 11  8.9    0.000    0.000    2.136    2.142
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    2.123    2.126
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.121    2.123
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.996    2.042
 md_output                           10  3.0    0.000    0.000    0.129    2.020
 grid_integrate_task_list           119 12.3    1.863    1.974    1.863    1.974
 potential_pw2rs                    119 12.3    0.010    0.011    1.918    1.921
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.893    1.895
 calculate_dm_sparse                119  9.5    0.000    0.000    1.803    1.830
 fft_wrap_pw1pw2_140                487 13.2    0.365    0.373    1.803    1.816
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.760    1.782
 fft3d_ps                          1201 14.6    0.566    0.575    1.646    1.656
 mp_max_l                            33  2.8    1.521    1.622    1.521    1.622
 write_restart                       10  4.0    0.101    1.618    0.102    1.619
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.608    1.610
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.560    1.568
 cp_fm_diag_elpa_base                50 14.0    1.528    1.550    1.559    1.566
 make_images_data                  4572 15.5    0.038    0.041    1.122    1.447
 grid_collocate_task_list           119  9.7    1.306    1.433    1.306    1.433
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.415    1.430
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.403    1.414
 hybrid_alltoall_any               4725 16.4    0.063    0.176    1.034    1.406
 ot_diis_step                       108 11.5    0.013    0.013    1.347    1.347
 wfi_extrapolate                     11  7.9    0.001    0.001    1.325    1.325
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.217    1.255
 apply_single                       119 13.6    0.000    0.000    1.216    1.255
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.240    1.241
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.152    1.160
 cp_fm_cholesky_invert               11 10.9    1.100    1.104    1.100    1.104
 mp_alltoall_d11v                  2130 13.8    0.965    1.058    0.965    1.058
 jit_kernel_multiply                  6 15.5    0.713    1.045    0.713    1.045
 mp_alltoall_z22v                  1201 16.6    0.953    0.980    0.953    0.980
 multiply_cannon_metrocomm1        9144 15.5    0.022    0.023    0.721    0.979
 acc_transpose_blocks              9144 15.5    0.039    0.040    0.912    0.941
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.869    0.923
 make_images_sizes                 4572 15.5    0.005    0.005    0.559    0.877
 mp_alltoall_i44                   4572 16.5    0.554    0.873    0.554    0.873
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.853    0.857
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.832    0.841
 mp_allgather_i34                  2286 14.5    0.324    0.832    0.324    0.832
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.392    0.780
 multiply_cannon_sync_h2d          9144 15.5    0.695    0.778    0.695    0.778
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.695    0.749
 dbcsr_complete_redistribute        329 12.2    0.162    0.175    0.662    0.704
 acc_transpose_blocks_kernels      9144 16.5    0.117    0.120    0.662    0.689
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=33.899000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.636364, yerr=4.416348
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             764.407808E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63729.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.033   44.361   44.361
 qs_mol_dyn_low                       1  2.0    0.003    0.004   44.157   44.164
 qs_forces                           11  3.9    0.002    0.002   41.584   41.585
 qs_energies                         11  4.9    0.001    0.001   39.572   39.575
 scf_env_do_scf                      11  5.9    0.001    0.001   33.719   33.719
 velocity_verlet                     10  3.0    0.001    0.001   25.917   26.237
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   25.704   25.705
 dbcsr_multiply_generic            2286 12.5    0.101    0.104   17.471   17.617
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.873   15.971
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.872   15.970
 ot_scf_mini                        108  9.5    0.002    0.002   14.779   14.878
 multiply_cannon                   2286 13.5    0.303    0.306   13.553   14.471
 multiply_cannon_loop              2286 14.5    0.345    0.350   12.310   13.227
 ot_mini                            108 10.5    0.001    0.001    8.781    8.900
 multiply_cannon_multrec           9144 15.5    3.425    4.841    8.555    8.634
 init_scf_loop                       11  6.9    0.000    0.000    7.987    7.988
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.323    7.469
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.323    7.469
 prepare_preconditioner              11  7.9    0.000    0.000    7.023    7.036
 make_preconditioner                 11  8.9    0.000    0.000    7.023    7.036
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.529    6.913
 qs_ot_get_derivative               108 11.5    0.001    0.001    6.746    6.847
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.599    6.732
 dbcsr_mm_accdrv_process          12550 15.8    4.244    5.623    5.010    6.358
 cp_fm_upper_to_full                 72 14.2    3.246    4.684    3.246    4.684
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.337    4.359
 calculate_rho_elec                 119  8.7    0.118    0.121    4.336    4.358
 sum_up_and_integrate               119 10.3    0.064    0.066    4.041    4.048
 integrate_v_rspace                 119 11.3    0.003    0.003    3.976    3.982
 init_scf_run                        11  5.9    0.000    0.001    3.810    3.810
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.810    3.810
 qs_ot_get_p                        119 10.4    0.001    0.001    3.252    3.393
 mp_waitall_1                     94719 16.7    2.370    3.301    2.370    3.301
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.443    2.890
 dbcsr_complete_redistribute        329 12.2    0.286    0.289    2.024    2.870
 pw_transfer                       1439 11.6    0.069    0.069    2.706    2.711
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.607    2.612
 mp_sum_dm                          438  4.9    2.260    2.593    2.260    2.593
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.717    2.573
 md_write_output                     11  3.9    0.033    0.258    0.322    2.561
 md_output                           10  3.0    0.000    0.000    0.322    2.559
 update_particle_set                 20  4.0    0.000    0.000    2.238    2.558
 make_m2s                          4572 13.5    0.037    0.038    2.300    2.458
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.221    2.455
 apply_single                       119 13.6    0.000    0.000    2.221    2.455
 mp_alltoall_i22                    627 13.8    1.530    2.361    1.530    2.361
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.489    2.338
 make_images                       4572 14.5    0.351    0.380    2.178    2.336
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.304    2.329
 write_trajectory                    44  4.9    0.288    2.297    0.288    2.303
 calculate_dm_sparse                119  9.5    0.000    0.000    2.233    2.252
 density_rs2pw                      119  9.7    0.004    0.004    2.210    2.234
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.020    1.291    2.192
 fft_wrap_pw1pw2_140                487 13.2    0.615    0.617    2.181    2.187
 grid_integrate_task_list           119 12.3    2.068    2.091    2.068    2.091
 ot_diis_step                       108 11.5    0.014    0.015    2.010    2.010
 qs_ot_p2m_diag                      50 11.0    0.042    0.043    1.956    1.958
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.917    1.918
 mp_sum_l                          7287 12.8    1.068    1.789    1.068    1.789
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.769    1.770
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.684    1.735
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.684    1.685
 fft3d_ps                          1201 14.6    0.596    0.607    1.626    1.630
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.600    1.622
 grid_collocate_task_list           119  9.7    1.515    1.533    1.515    1.533
 cp_fm_cholesky_invert               11 10.9    1.515    1.519    1.515    1.519
 rs_pw_transfer                     974 11.9    0.009    0.009    1.473    1.514
 wfi_extrapolate                     11  7.9    0.001    0.001    1.413    1.413
 potential_pw2rs                    119 12.3    0.014    0.014    1.400    1.402
 hybrid_alltoall_any               4725 16.4    0.087    0.148    1.161    1.400
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.396    1.397
 cp_fm_diag_elpa_base                50 14.0    1.248    1.302    1.394    1.395
 make_images_data                  4572 15.5    0.042    0.044    1.108    1.312
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.288    1.308
 mp_alltoall_d11v                  2130 13.8    1.135    1.178    1.135    1.178
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.146    1.167
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.104    1.119
 multiply_cannon_sync_h2d          9144 15.5    1.038    1.042    1.038    1.042
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.990    1.032
 jit_kernel_multiply                  6 15.5    0.739    1.012    0.739    1.012
 acc_transpose_blocks              9144 15.5    0.039    0.039    0.916    0.963
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.935    0.949
 qs_create_task_list                 11  7.9    0.000    0.001    0.933    0.945
 generate_qs_task_list               11  8.9    0.367    0.386    0.932    0.945
 mp_alltoall_z22v                  1201 16.6    0.895    0.910    0.895    0.910
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.361000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=717.818182, yerr=13.776252
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             501.612544E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66218.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                3430608.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.032   90.443   90.444
 qs_mol_dyn_low                       1  2.0    0.003    0.006   88.287   90.045
 qs_forces                           11  3.9    0.003    0.003   88.141   88.142
 qs_energies                         11  4.9    0.001    0.001   85.092   85.106
 scf_env_do_scf                      11  5.9    0.000    0.001   75.055   75.058
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   68.501   68.503
 dbcsr_multiply_generic            2055 12.4    0.110    0.113   52.281   52.527
 qs_scf_new_mos                      99  7.5    0.000    0.001   49.420   49.541
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   49.420   49.540
 ot_scf_mini                         99  9.5    0.002    0.002   47.015   47.112
 velocity_verlet                     10  3.0    0.001    0.001   45.918   45.919
 multiply_cannon                   2055 13.4    0.178    0.181   42.896   43.982
 multiply_cannon_loop              2055 14.4    1.516    1.552   41.636   42.773
 ot_mini                             99 10.5    0.001    0.001   27.332   27.453
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.490   20.612
 multiply_cannon_multrec          49320 15.4   12.363   12.932   17.479   18.264
 rebuild_ks_matrix                  110  8.3    0.000    0.001   15.535   15.721
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   15.534   15.720
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.582   13.741
 mp_waitall_1                    220248 16.4   11.707   12.418   11.707   12.418
 qs_ot_get_p                        110 10.4    0.001    0.001   11.023   11.150
 multiply_cannon_sync_h2d         49320 15.4   10.221   10.941   10.221   10.941
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.767    8.325
 sum_up_and_integrate               110 10.3    0.036    0.043    7.867    7.880
 init_scf_run                        11  5.9    0.000    0.001    7.861    7.862
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    7.861    7.862
 integrate_v_rspace                 110 11.3    0.003    0.004    7.831    7.853
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.286    7.834
 apply_single                       110 13.6    0.000    0.001    7.286    7.834
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.685    7.828
 calculate_rho_elec                 110  8.6    0.021    0.026    7.684    7.827
 multiply_cannon_metrocomm3       49320 15.4    0.077    0.081    6.506    7.744
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    7.616    7.640
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    6.634    6.635
 ot_diis_step                        99 11.5    0.006    0.006    6.632    6.632
 init_scf_loop                       11  6.9    0.000    0.000    6.511    6.513
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.914    5.935
 cp_fm_diag_elpa_base                48 14.0    5.895    5.919    5.911    5.933
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.838    5.910
 rs_pw_transfer                     902 11.9    0.011    0.013    4.703    5.392
 dbcsr_mm_accdrv_process          87628 16.1    1.945    2.041    4.993    5.291
 density_rs2pw                      110  9.6    0.004    0.005    4.338    5.040
 mp_sum_l                          6594 12.7    4.246    5.018    4.246    5.018
 make_m2s                          4110 13.4    0.061    0.064    4.678    4.817
 make_images                       4110 14.4    0.178    0.193    4.580    4.721
 wfi_extrapolate                     11  7.9    0.001    0.001    4.422    4.423
 prepare_preconditioner              11  7.9    0.000    0.000    4.244    4.263
 make_preconditioner                 11  8.9    0.000    0.000    4.244    4.263
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.018    4.067
 multiply_cannon_metrocomm1       49320 15.4    0.062    0.064    2.628    4.036
 pw_transfer                       1331 11.6    0.055    0.065    3.864    3.989
 calculate_dm_sparse                110  9.5    0.001    0.001    3.862    3.959
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.775    3.899
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    3.803    3.807
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.422    3.495
 grid_integrate_task_list           110 12.3    3.256    3.440    3.256    3.440
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.352    3.405
 potential_pw2rs                    110 12.3    0.006    0.006    3.295    3.357
 calculate_first_density_matrix       1  7.0    0.000    0.001    3.321    3.326
 fft_wrap_pw1pw2_140                451 13.1    0.451    0.501    3.051    3.172
 fft3d_ps                          1111 14.6    0.795    0.891    2.971    3.091
 jit_kernel_multiply                 13 15.9    2.770    2.804    2.770    2.804
 mp_waitany                       14300 13.8    1.918    2.745    1.918    2.745
 mp_alltoall_d11v                  2046 13.8    2.362    2.655    2.362    2.655
 grid_collocate_task_list           110  9.6    2.159    2.410    2.159    2.410
 cp_fm_cholesky_invert               11 10.9    2.384    2.389    2.384    2.389
 make_images_data                  4110 15.4    0.042    0.046    2.047    2.291
 acc_transpose_blocks             49320 15.4    0.210    0.219    2.154    2.211
 hybrid_alltoall_any               4261 16.3    0.082    0.479    1.734    2.156
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.085    2.114
 mp_alltoall_z22v                  1111 16.6    1.797    1.995    1.797    1.995
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.959    1.964
 parallel_gemm_fm_cosma              81 10.0    1.959    1.964    1.959    1.964
 mp_sum_d                          3889 11.9    1.397    1.943    1.397    1.943
 md_output                           10  3.0    0.000    0.000    0.023    1.826
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=90.444000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=2.328409
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             588.075008E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66437.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                2359657.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.061   76.960   76.960
 qs_mol_dyn_low                       1  2.0    0.003    0.004   76.624   76.634
 qs_forces                           11  3.9    0.003    0.009   74.444   74.445
 qs_energies                         11  4.9    0.001    0.002   70.994   70.998
 scf_env_do_scf                      11  5.9    0.000    0.001   61.658   61.661
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   52.983   52.984
 velocity_verlet                     10  3.0    0.001    0.001   40.829   40.874
 dbcsr_multiply_generic            2055 12.4    0.118    0.122   38.819   38.989
 qs_scf_new_mos                      99  7.5    0.001    0.001   35.237   35.385
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   35.237   35.384
 ot_scf_mini                         99  9.5    0.003    0.003   33.538   33.671
 multiply_cannon                   2055 13.4    0.221    0.242   31.356   32.538
 multiply_cannon_loop              2055 14.4    0.923    0.947   29.960   30.789
 ot_mini                             99 10.5    0.001    0.001   18.951   19.102
 multiply_cannon_multrec          24660 15.4    7.639    9.540   13.863   15.998
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.716   14.845
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   14.716   14.844
 qs_ot_get_derivative                99 11.5    0.001    0.001   13.102   13.238
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.964   13.081
 mp_waitall_1                    176588 16.5    8.541   10.975    8.541   10.975
 init_scf_loop                       11  6.9    0.000    0.000    8.624    8.625
 multiply_cannon_sync_h2d         24660 15.4    7.089    8.269    7.089    8.269
 qs_ot_get_p                        110 10.4    0.001    0.001    7.799    7.946
 multiply_cannon_metrocomm3       24660 15.4    0.067    0.072    5.191    7.845
 sum_up_and_integrate               110 10.3    0.053    0.059    7.418    7.429
 integrate_v_rspace                 110 11.3    0.003    0.004    7.365    7.376
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.530    7.142
 apply_single                       110 13.6    0.000    0.001    6.529    7.142
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.942    6.951
 calculate_rho_elec                 110  8.6    0.040    0.048    6.941    6.951
 init_scf_run                        11  5.9    0.000    0.001    6.902    6.903
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    6.902    6.902
 prepare_preconditioner              11  7.9    0.000    0.000    6.473    6.488
 make_preconditioner                 11  8.9    0.000    0.000    6.473    6.488
 dbcsr_mm_accdrv_process          52282 16.1    4.387    5.386    6.062    6.362
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.017    6.210
 ot_diis_step                        99 11.5    0.010    0.011    5.798    5.799
 qs_ot_p2m_diag                      48 11.0    0.028    0.044    5.587    5.608
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.896    5.594
 make_m2s                          4110 13.4    0.057    0.060    4.952    5.350
 make_images                       4110 14.4    0.401    0.447    4.839    5.236
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    5.114    5.114
 density_rs2pw                      110  9.6    0.004    0.005    3.992    4.598
 rs_pw_transfer                     902 11.9    0.012    0.014    3.920    4.561
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.388    4.406
 cp_fm_diag_elpa_base                48 14.0    4.334    4.353    4.385    4.402
 pw_transfer                       1331 11.6    0.067    0.075    4.161    4.336
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    4.053    4.232
 wfi_extrapolate                     11  7.9    0.001    0.001    3.772    3.772
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.468    3.545
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.427    3.430
 fft_wrap_pw1pw2_140                451 13.1    0.516    0.530    3.198    3.374
 grid_integrate_task_list           110 12.3    3.136    3.332    3.136    3.332
 fft3d_ps                          1111 14.6    1.111    1.339    3.032    3.211
 potential_pw2rs                    110 12.3    0.008    0.009    3.131    3.169
 make_images_data                  4110 15.4    0.046    0.050    2.680    3.164
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.056    3.104
 cp_fm_cholesky_invert               11 10.9    3.051    3.059    3.051    3.059
 calculate_dm_sparse                110  9.5    0.001    0.001    3.011    3.038
 calculate_first_density_matrix       1  7.0    0.000    0.001    3.017    3.020
 hybrid_alltoall_any               4261 16.3    0.102    0.446    2.244    2.836
 mp_sum_l                          6594 12.7    1.899    2.617    1.899    2.617
 grid_collocate_task_list           110  9.6    2.098    2.540    2.098    2.540
 mp_alltoall_d11v                  2046 13.8    1.933    2.307    1.933    2.307
 mp_sum_dm                          438  4.9    2.175    2.236    2.175    2.236
 md_write_output                     11  3.9    0.045    2.125    0.047    2.162
 update_particle_set                 20  4.0    0.000    0.000    2.114    2.159
 md_output                           10  3.0    0.000    0.000    0.048    2.147
 jit_kernel_multiply                 11 16.2    1.315    2.115    1.315    2.115
 mp_waitany                       10164 13.8    1.359    2.058    1.359    2.058
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    2.027    2.044
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.912    1.926
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.874    1.875
 cp_fm_cholesky_decompose            22 10.9    1.814    1.821    1.814    1.821
 mp_allgather_i34                  2055 14.4    0.723    1.817    0.723    1.817
 mp_alltoall_z22v                  1111 16.6    1.633    1.748    1.633    1.748
 acc_transpose_blocks             24660 15.4    0.113    0.117    1.568    1.689
 rs_pw_transfer_RS2PW_140           121 11.5    0.204    0.215    1.012    1.652
 multiply_cannon_metrocomm4       22605 15.4    0.077    0.080    0.766    1.587
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.559    1.571
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.960000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.181818, yerr=7.030042
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             660.525056E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66428.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.028   62.422   62.423
 qs_mol_dyn_low                       1  2.0    0.003    0.004   62.174   62.184
 qs_forces                           11  3.9    0.003    0.003   60.413   60.414
 qs_energies                         11  4.9    0.001    0.001   57.154   57.157
 scf_env_do_scf                      11  5.9    0.000    0.001   49.150   49.150
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   40.478   40.478
 velocity_verlet                     10  3.0    0.001    0.001   34.767   34.822
 dbcsr_multiply_generic            2055 12.4    0.109    0.114   28.652   28.980
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.185   25.284
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.185   25.283
 ot_scf_mini                         99  9.5    0.002    0.003   23.951   24.063
 multiply_cannon                   2055 13.4    0.213    0.229   22.283   23.443
 multiply_cannon_loop              2055 14.4    0.617    0.631   21.052   22.347
 ot_mini                             99 10.5    0.001    0.001   13.656   13.778
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.545   12.712
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.544   12.711
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.023   11.172
 multiply_cannon_multrec          16440 15.4    3.784    4.899    9.515   10.511
 mp_waitall_1                    139946 16.5    7.305   10.403    7.305   10.403
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.109    9.226
 init_scf_loop                       11  6.9    0.000    0.000    8.631    8.632
 multiply_cannon_metrocomm3       16440 15.4    0.042    0.044    4.604    7.564
 prepare_preconditioner              11  7.9    0.000    0.000    6.847    6.864
 make_preconditioner                 11  8.9    0.000    0.000    6.847    6.864
 sum_up_and_integrate               110 10.3    0.060    0.061    6.617    6.633
 integrate_v_rspace                 110 11.3    0.003    0.003    6.556    6.572
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.187    6.540
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.124    6.138
 calculate_rho_elec                 110  8.6    0.059    0.059    6.123    6.137
 dbcsr_mm_accdrv_process          34862 16.1    4.425    5.345    5.586    5.717
 init_scf_run                        11  5.9    0.000    0.001    5.619    5.619
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.618    5.619
 qs_ot_get_p                        110 10.4    0.001    0.001    5.426    5.594
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.064    5.548
 apply_single                       110 13.6    0.000    0.000    5.064    5.547
 make_m2s                          4110 13.4    0.049    0.051    4.191    4.573
 ot_diis_step                        99 11.5    0.011    0.011    4.515    4.515
 make_images                       4110 14.4    0.393    0.511    4.074    4.456
 density_rs2pw                      110  9.6    0.004    0.005    3.169    4.425
 multiply_cannon_sync_h2d         16440 15.4    3.657    4.301    3.657    4.301
 rs_pw_transfer                     902 11.9    0.010    0.011    2.698    3.944
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.803    3.808
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.114    3.755
 pw_transfer                       1331 11.6    0.066    0.074    3.735    3.751
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.627    3.637
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.442    3.442
 grid_integrate_task_list           110 12.3    3.188    3.409    3.188    3.409
 fft_wrap_pw1pw2_140                451 13.1    0.636    0.643    3.101    3.113
 wfi_extrapolate                     11  7.9    0.001    0.001    3.037    3.037
 make_images_data                  4110 15.4    0.042    0.046    2.458    2.966
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.897    2.907
 cp_fm_diag_elpa_base                48 14.0    2.831    2.862    2.895    2.905
 hybrid_alltoall_any               4261 16.3    0.106    0.376    2.192    2.853
 cp_fm_cholesky_invert               11 10.9    2.799    2.806    2.799    2.806
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.796    2.798
 calculate_dm_sparse                110  9.5    0.001    0.001    2.507    2.545
 multiply_cannon_metrocomm4       14385 15.4    0.044    0.049    0.916    2.514
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.451    2.511
 grid_collocate_task_list           110  9.6    2.125    2.497    2.125    2.497
 mp_waitany                       17072 13.8    1.188    2.497    1.188    2.497
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.485    2.486
 fft3d_ps                          1111 14.6    1.095    1.106    2.451    2.469
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.348    2.411
 mp_irecv_dv                      48980 15.7    0.846    2.387    0.846    2.387
 potential_pw2rs                    110 12.3    0.011    0.012    2.316    2.324
 mp_sum_l                          6594 12.7    1.556    2.254    1.556    2.254
 rs_pw_transfer_RS2PW_140           121 11.5    0.174    0.178    0.906    2.148
 mp_alltoall_d11v                  2046 13.8    1.767    2.085    1.767    2.085
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.953    1.954
 jit_kernel_multiply                 10 16.3    0.764    1.907    0.764    1.907
 dbcsr_complete_redistribute        325 12.2    0.323    0.372    1.434    1.884
 mp_sum_dm                          438  4.9    1.732    1.804    1.732    1.804
 cp_fm_upper_to_full                 70 14.2    1.383    1.766    1.383    1.766
 md_write_output                     11  3.9    0.055    1.728    0.056    1.748
 md_output                           10  3.0    0.000    0.000    0.058    1.747
 update_particle_set                 20  4.0    0.000    0.000    1.689    1.744
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.716    1.734
 mp_allgather_i34                  2055 14.4    0.555    1.649    0.555    1.649
 cp_fm_cholesky_decompose            22 10.9    1.616    1.633    1.616    1.633
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.366    1.471
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.457    1.470
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.975    1.430
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.274    1.282
 acc_transpose_blocks             16440 15.4    0.074    0.077    1.229    1.249
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.423000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.818182, yerr=7.107207
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             733.437952E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66426.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.033   67.540   67.542
 qs_mol_dyn_low                       1  2.0    0.003    0.004   67.274   67.284
 qs_forces                           11  3.9    0.003    0.003   65.744   65.746
 qs_energies                         11  4.9    0.001    0.005   62.206   62.210
 scf_env_do_scf                      11  5.9    0.001    0.001   53.680   53.683
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.818   41.819
 velocity_verlet                     10  3.0    0.001    0.001   38.957   39.020
 dbcsr_multiply_generic            2055 12.4    0.139    0.144   29.589   29.815
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.551   26.680
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.550   26.679
 ot_scf_mini                         99  9.5    0.003    0.003   24.927   25.026
 multiply_cannon                   2055 13.4    0.245    0.263   22.635   23.645
 multiply_cannon_loop              2055 14.4    0.889    0.910   21.078   21.701
 ot_mini                             99 10.5    0.001    0.001   14.184   14.301
 multiply_cannon_multrec          24660 15.4    4.256    7.040   12.725   13.928
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.418   12.521
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.417   12.521
 init_scf_loop                       11  6.9    0.001    0.005   11.822   11.825
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.878   10.971
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.023   10.127
 prepare_preconditioner              11  7.9    0.000    0.001   10.043   10.060
 make_preconditioner                 11  8.9    0.000    0.001   10.043   10.060
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.273    9.731
 dbcsr_mm_accdrv_process          52304 16.0    7.001    8.122    8.323    9.212
 sum_up_and_integrate               110 10.3    0.067    0.070    6.680    6.705
 integrate_v_rspace                 110 11.3    0.003    0.003    6.613    6.640
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.255    6.267
 calculate_rho_elec                 110  8.6    0.078    0.081    6.254    6.266
 mp_waitall_1                    121746 16.5    4.151    6.091    4.151    6.091
 qs_ot_get_p                        110 10.4    0.001    0.002    5.751    5.890
 make_m2s                          4110 13.4    0.059    0.060    5.275    5.740
 init_scf_run                        11  5.9    0.000    0.001    5.723    5.723
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.723    5.723
 make_images                       4110 14.4    0.577    0.701    5.132    5.596
 cp_fm_upper_to_full                 70 14.2    3.339    4.839    3.339    4.839
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.024    4.124
 apply_single                       110 13.6    0.000    0.000    4.024    4.124
 ot_diis_step                        99 11.5    0.011    0.011    4.124    4.124
 qs_ot_p2m_diag                      48 11.0    0.054    0.062    3.944    3.957
 pw_transfer                       1331 11.6    0.066    0.075    3.915    3.952
 dbcsr_complete_redistribute        325 12.2    0.459    0.503    2.726    3.874
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.808    3.850
 density_rs2pw                      110  9.6    0.004    0.004    3.138    3.654
 grid_integrate_task_list           110 12.3    3.270    3.483    3.270    3.483
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.471    3.472
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.297    3.345
 multiply_cannon_sync_h2d         24660 15.4    3.189    3.331    3.189    3.331
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    2.174    3.315
 fft_wrap_pw1pw2_140                451 13.1    0.666    0.687    3.247    3.294
 multiply_cannon_metrocomm3       24660 15.4    0.036    0.037    1.372    3.231
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.038    3.093
 hybrid_alltoall_any               4261 16.3    0.120    0.458    2.286    3.091
 make_images_data                  4110 15.4    0.045    0.049    2.609    3.080
 wfi_extrapolate                     11  7.9    0.001    0.001    3.059    3.059
 rs_pw_transfer                     902 11.9    0.010    0.011    2.492    3.021
 calculate_dm_sparse                110  9.5    0.001    0.001    2.908    2.940
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.923    2.933
 cp_fm_diag_elpa_base                48 14.0    2.775    2.835    2.921    2.931
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.915    2.917
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.761    2.873
 cp_fm_cholesky_invert               11 10.9    2.826    2.836    2.826    2.836
 mp_alltoall_i22                    605 13.7    1.677    2.834    1.677    2.834
 fft3d_ps                          1111 14.6    1.088    1.121    2.573    2.597
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.563    2.566
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.500    2.536
 grid_collocate_task_list           110  9.6    2.222    2.513    2.222    2.513
 potential_pw2rs                    110 12.3    0.012    0.013    2.298    2.318
 qs_energies_init_hamiltonians       11  5.9    0.012    0.016    2.285    2.286
 mp_alltoall_d11v                  2046 13.8    1.798    2.140    1.798    2.140
 jit_kernel_multiply                 10 15.8    0.987    1.813    0.987    1.813
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.787    1.798
 cp_fm_cholesky_decompose            22 10.9    1.684    1.744    1.684    1.744
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.696    1.724
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.600    1.702
 mp_waitany                       13376 13.8    1.099    1.583    1.099    1.583
 mp_sum_dm                          438  4.9    1.490    1.569    1.490    1.569
 acc_transpose_blocks             24660 15.4    0.105    0.107    1.537    1.557
 multiply_cannon_metrocomm4       20550 15.4    0.059    0.061    0.845    1.549
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.526    1.542
 mp_sum_l                          6594 12.7    0.972    1.530    0.972    1.530
 mp_allgather_i34                  2055 14.4    0.653    1.517    0.653    1.517
 md_write_output                     11  3.9    0.063    1.495    0.065    1.517
 md_output                           10  3.0    0.000    0.000    0.066    1.516
 update_particle_set                 20  4.0    0.000    0.000    1.451    1.514
 mp_irecv_dv                      62702 16.1    0.744    1.465    0.744    1.465
 rs_pw_transfer_RS2PW_140           121 11.5    0.169    0.175    0.837    1.371
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.542000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.000000, yerr=10.862780
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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             838.672384E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66424.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.029   63.302   63.303
 qs_mol_dyn_low                       1  2.0    0.003    0.003   63.052   63.061
 qs_forces                           11  3.9    0.003    0.003   60.646   60.647
 qs_energies                         11  4.9    0.001    0.001   56.839   56.844
 scf_env_do_scf                      11  5.9    0.000    0.001   48.152   48.152
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   38.840   38.841
 velocity_verlet                     10  3.0    0.001    0.001   36.678   36.827
 dbcsr_multiply_generic            2055 12.4    0.106    0.110   24.144   24.347
 qs_scf_new_mos                      99  7.5    0.001    0.001   22.657   22.716
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   22.656   22.716
 ot_scf_mini                         99  9.5    0.002    0.002   21.344   21.374
 multiply_cannon                   2055 13.4    0.249    0.262   17.772   19.414
 multiply_cannon_loop              2055 14.4    0.324    0.337   16.265   16.805
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.650   12.662
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   12.650   12.662
 ot_mini                             99 10.5    0.001    0.001   11.313   11.319
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.229   11.244
 init_scf_loop                       11  6.9    0.000    0.000    9.258    9.258
 mp_waitall_1                    103326 16.6    6.975    8.623    6.975    8.623
 multiply_cannon_multrec           8220 15.4    3.209    4.413    7.430    8.327
 prepare_preconditioner              11  7.9    0.000    0.000    7.506    7.508
 make_preconditioner                 11  8.9    0.000    0.000    7.506    7.508
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.415    7.441
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.020    7.133
 sum_up_and_integrate               110 10.3    0.080    0.081    7.092    7.105
 integrate_v_rspace                 110 11.3    0.003    0.003    7.012    7.024
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.902    6.916
 calculate_rho_elec                 110  8.6    0.114    0.115    6.902    6.915
 qs_ot_get_p                        110 10.4    0.001    0.001    5.921    5.942
 init_scf_run                        11  5.9    0.000    0.001    5.460    5.460
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.460    5.460
 make_m2s                          4110 13.4    0.038    0.040    4.870    5.115
 dbcsr_mm_accdrv_process          17442 15.9    2.852    3.770    4.092    5.002
 make_images                       4110 14.4    0.636    0.695    4.738    4.980
 pw_transfer                       1331 11.6    0.066    0.071    4.373    4.392
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    4.331    4.338
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    4.265    4.289
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    2.867    4.194
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.967    3.968
 density_rs2pw                      110  9.6    0.004    0.004    3.539    3.912
 ot_diis_step                        99 11.5    0.012    0.012    3.856    3.857
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.770    3.794
 apply_single                       110 13.6    0.000    0.000    3.770    3.794
 cp_fm_cholesky_invert               11 10.9    3.764    3.768    3.764    3.768
 fft_wrap_pw1pw2_140                451 13.1    0.829    0.843    3.583    3.619
 grid_integrate_task_list           110 12.3    3.344    3.538    3.344    3.538
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.326    3.334
 cp_fm_diag_elpa_base                48 14.0    3.258    3.291    3.325    3.332
 make_images_data                  4110 15.4    0.037    0.043    2.734    3.267
 hybrid_alltoall_any               4261 16.3    0.199    0.857    2.577    3.175
 rs_pw_transfer                     902 11.9    0.010    0.010    2.782    3.163
 wfi_extrapolate                     11  7.9    0.001    0.001    3.072    3.072
 multiply_cannon_sync_h2d          8220 15.4    2.899    2.955    2.899    2.955
 fft3d_ps                          1111 14.6    1.147    1.179    2.816    2.833
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.694    2.694
 calculate_dm_sparse                110  9.5    0.001    0.001    2.564    2.610
 grid_collocate_task_list           110  9.6    2.317    2.581    2.317    2.581
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.579    2.581
 potential_pw2rs                    110 12.3    0.014    0.015    2.515    2.531
 mp_sum_dm                          438  4.9    2.291    2.443    2.291    2.443
 md_write_output                     11  3.9    0.083    1.320    0.151    2.390
 update_particle_set                 20  4.0    0.000    0.000    2.239    2.389
 md_output                           10  3.0    0.000    0.000    0.152    2.388
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.280    2.281
 mp_alltoall_d11v                  2046 13.8    1.989    2.241    1.989    2.241
 cp_fm_cholesky_decompose            22 10.9    2.199    2.210    2.199    2.210
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.191    2.196
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.161    2.174
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.125    2.141
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.771    1.996
 mp_allgather_i34                  2055 14.4    0.683    1.898    0.683    1.898
 multiply_cannon_metrocomm1        8220 15.4    0.021    0.022    1.267    1.818
 dbcsr_complete_redistribute        325 12.2    0.545    0.562    1.649    1.758
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.752    1.755
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.527    1.651
 mp_waitany                        9240 13.8    1.163    1.590    1.163    1.590
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.467    1.478
 mp_alltoall_z22v                  1111 16.6    1.433    1.458    1.433    1.458
 qs_create_task_list                 11  7.9    0.000    0.001    1.231    1.338
 generate_qs_task_list               11  8.9    0.374    0.443    1.231    1.338
 rs_gather_matrices                 110 12.3    0.325    0.368    1.057    1.272
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=63.303000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=787.454545, yerr=11.765617
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               1.339798E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67104.
 MP_Allreduce         9752                    812.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.040   89.352   89.353
 qs_mol_dyn_low                       1  2.0    0.003    0.003   88.341   89.053
 qs_forces                           11  3.9    0.003    0.003   86.787   86.788
 qs_energies                         11  4.9    0.001    0.001   82.576   82.579
 scf_env_do_scf                      11  5.9    0.000    0.001   72.418   72.419
 velocity_verlet                     10  3.0    0.001    0.001   57.046   57.226
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   44.160   44.163
 dbcsr_multiply_generic            2055 12.4    0.119    0.125   28.444   28.509
 init_scf_loop                       11  6.9    0.000    0.000   28.187   28.192
 prepare_preconditioner              11  7.9    0.000    0.000   26.174   26.180
 make_preconditioner                 11  8.9    0.000    0.000   26.174   26.180
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.018   26.067
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.017   26.066
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.426   25.654
 ot_scf_mini                         99  9.5    0.002    0.002   24.237   24.263
 multiply_cannon                   2055 13.4    0.348    0.390   21.452   22.272
 multiply_cannon_loop              2055 14.4    0.342    0.345   19.654   19.975
 cp_fm_upper_to_full                 70 14.2   12.500   17.977   12.500   17.977
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.030   14.059
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   14.030   14.058
 ot_mini                             99 10.5    0.001    0.001   13.490   13.516
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.685   12.711
 dbcsr_complete_redistribute        325 12.2    1.046    1.089    7.356   10.494
 multiply_cannon_multrec           8220 15.4    4.373    4.547    9.554    9.641
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.328    9.463
 qs_ot_get_derivative                99 11.5    0.001    0.001    8.964    8.990
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.732    8.846
 mp_alltoall_i22                    605 13.7    5.368    8.498    5.368    8.498
 mp_waitall_1                     84994 16.7    7.436    8.216    7.436    8.216
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.684    7.723
 calculate_rho_elec                 110  8.6    0.225    0.225    7.684    7.722
 sum_up_and_integrate               110 10.3    0.151    0.152    7.292    7.308
 integrate_v_rspace                 110 11.3    0.004    0.004    7.141    7.157
 init_scf_run                        11  5.9    0.000    0.001    5.830    5.830
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.830    5.830
 make_m2s                          4110 13.4    0.042    0.043    5.247    5.750
 qs_ot_get_p                        110 10.4    0.001    0.001    5.552    5.598
 make_images                       4110 14.4    0.878    0.932    5.056    5.560
 cp_fm_cholesky_invert               11 10.9    5.354    5.358    5.354    5.358
 dbcsr_mm_accdrv_process          11614 15.7    3.272    3.675    5.039    5.293
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.640    5.113
 apply_single                       110 13.6    0.000    0.000    4.640    5.112
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    4.738    5.059
 pw_transfer                       1331 11.6    0.075    0.076    4.971    4.985
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    4.853    4.867
 ot_diis_step                        99 11.5    0.016    0.021    4.501    4.501
 fft_wrap_pw1pw2_140                451 13.1    1.337    1.349    4.214    4.238
 qs_ot_p2m_diag                      48 11.0    0.150    0.155    4.048    4.056
 multiply_cannon_sync_h2d          8220 15.4    3.943    3.947    3.943    3.947
 density_rs2pw                      110  9.6    0.004    0.004    3.694    3.733
 grid_integrate_task_list           110 12.3    3.674    3.725    3.674    3.725
 qs_energies_init_hamiltonians       11  5.9    0.023    0.033    3.709    3.709
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.604    3.605
 hybrid_alltoall_any               4261 16.3    0.257    0.559    2.892    3.556
 make_images_data                  4110 15.4    0.040    0.043    2.804    3.454
 wfi_extrapolate                     11  7.9    0.001    0.001    3.362    3.362
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.867    3.314
 calculate_dm_sparse                110  9.5    0.001    0.001    3.148    3.169
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.016    3.016
 cp_fm_diag_elpa_base                48 14.0    2.480    2.680    3.013    3.014
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.940    2.941
 fft3d_ps                          1111 14.6    1.304    1.330    2.783    2.790
 grid_collocate_task_list           110  9.6    2.669    2.679    2.669    2.679
 potential_pw2rs                    110 12.3    0.021    0.021    2.410    2.412
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.394    2.411
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.399    2.404
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.344    2.347
 rs_pw_transfer                     902 11.9    0.010    0.011    2.301    2.337
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.190    2.254
 md_output                           10  3.0    0.000    0.000    0.284    2.244
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.095    2.192
 cp_fm_cholesky_decompose            22 10.9    2.042    2.062    2.042    2.062
 mp_alltoall_d11v                  2046 13.8    1.918    2.021    1.918    2.021
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.945    1.949
 qs_create_task_list                 11  7.9    0.000    0.001    1.882    1.933
 generate_qs_task_list               11  8.9    0.729    0.783    1.881    1.932
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.778    1.790
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.353000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1204.000000, yerr=54.757316
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             631.787520E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955383376
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  57767.
 MP_Allreduce        11084                    796.
 MP_Sync                87
 MP_Alltoall          2226                2529087.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.032    0.081  220.748  220.750
 qs_mol_dyn_low                       1  2.0    0.003    0.004  220.181  220.195
 qs_forces                           11  3.9    0.013    0.013  220.095  220.096
 qs_energies                         11  4.9    0.001    0.001  214.308  214.324
 scf_env_do_scf                      11  5.9    0.001    0.001  195.332  195.336
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  171.853  171.856
 velocity_verlet                     10  3.0    0.001    0.002  131.251  131.252
 qs_scf_new_mos                     117  7.6    0.001    0.001  129.622  129.851
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  129.621  129.850
 dbcsr_multiply_generic            2507 12.6    0.183    0.187  128.423  129.248
 ot_scf_mini                        117  9.6    0.003    0.003  122.917  123.149
 multiply_cannon                   2507 13.6    0.239    0.248  103.739  105.697
 multiply_cannon_loop              2507 14.6    2.091    2.147  101.322  103.224
 ot_mini                            117 10.6    0.001    0.001   67.565   67.795
 multiply_cannon_multrec          60168 15.6   33.254   36.213   42.021   45.386
 qs_ot_get_derivative               117 11.6    0.001    0.001   42.527   42.744
 rebuild_ks_matrix                  128  8.3    0.001    0.001   34.985   35.319
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   34.985   35.318
 mp_waitall_1                    267128 16.5   31.557   35.113   31.557   35.113
 qs_ot_get_p                        128 10.4    0.001    0.001   33.185   33.517
 qs_ks_update_qs_env                128  7.6    0.001    0.001   31.388   31.687
 multiply_cannon_sync_h2d         60168 15.6   27.357   29.637   27.357   29.637
 qs_ot_p2m_diag                      83 11.4    0.079    0.091   26.266   26.342
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   24.481   25.587
 apply_single                       128 13.6    0.001    0.001   24.480   25.587
 ot_diis_step                       117 11.6    0.008    0.008   24.728   24.729
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   23.533   23.535
 init_scf_loop                       11  6.9    0.000    0.001   23.398   23.399
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   20.293   20.467
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   20.103   20.137
 cp_fm_diag_elpa_base                83 14.4   20.007   20.044   20.099   20.130
 multiply_cannon_metrocomm3       60168 15.6    0.111    0.117   16.679   19.212
 prepare_preconditioner              11  7.9    0.000    0.000   18.608   18.669
 make_preconditioner                 11  8.9    0.000    0.000   18.608   18.669
 make_full_inverse_cholesky          11  9.9    0.000    0.000   17.820   18.026
 sum_up_and_integrate               128 10.3    0.088    0.105   15.396   15.415
 integrate_v_rspace                 128 11.3    0.004    0.005   15.308   15.330
 qs_rho_update_rho_low              128  7.7    0.001    0.001   15.027   15.146
 calculate_rho_elec                 128  8.7    0.046    0.065   15.027   15.146
 make_m2s                          5014 13.6    0.105    0.113   14.615   15.013
 make_images                       5014 14.6    0.401    0.421   14.430   14.842
 init_scf_run                        11  5.9    0.000    0.001   14.765   14.765
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   14.765   14.765
 density_rs2pw                      128  9.7    0.006    0.008    8.285   11.698
 rs_pw_transfer                    1046 11.9    0.016    0.019    7.344   10.848
 cp_fm_cholesky_invert               11 10.9   10.777   10.786   10.777   10.786
 calculate_dm_sparse                128  9.5    0.001    0.001   10.429   10.530
 dbcsr_mm_accdrv_process         124484 16.2    3.186    3.340    8.335    9.929
 multiply_cannon_metrocomm1       60168 15.6    0.089    0.093    7.268    9.905
 mp_sum_l                          7950 12.9    8.806    9.882    8.806    9.882
 wfi_extrapolate                     11  7.9    0.001    0.001    9.552    9.552
 pw_transfer                       1547 11.6    0.075    0.088    8.519    8.731
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.013    8.315    8.528
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.308    8.466
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.051    8.151
 make_images_data                  5014 15.6    0.065    0.071    7.107    8.066
 grid_integrate_task_list           128 12.3    7.022    7.687    7.022    7.687
 hybrid_alltoall_any               5200 16.5    0.289    2.256    6.146    7.342
 fft_wrap_pw1pw2_140                523 13.2    1.261    1.315    6.819    7.044
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.753    6.765
 fft3d_ps                          1291 14.7    2.150    2.790    6.096    6.445
 mp_waitany                       16020 13.9    2.741    6.275    2.741    6.275
 mp_alltoall_d11v                  2415 14.1    4.464    6.225    4.464    6.225
 grid_collocate_task_list           128  9.7    4.678    5.975    4.678    5.975
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.781    5.881
 potential_pw2rs                    128 12.3    0.009    0.010    5.717    5.786
 cp_fm_cholesky_decompose            22 10.9    5.609    5.623    5.609    5.623
 rs_pw_transfer_RS2PW_140           139 11.5    0.280    0.301    2.154    5.595
 calculate_first_density_matrix       1  7.0    0.000    0.001    5.009    5.017
 jit_kernel_multiply                 13 15.9    3.059    4.497    3.059    4.497
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    4.443    4.481
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=220.750000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.556808
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             831.184896E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58220.
 MP_Allreduce        11083                    960.
 MP_Sync                87
 MP_Alltoall          1969                6356612.
 MP_SendRecv         12032                  47072.
 MP_ISendRecv        12032                  47072.
 MP_Wait             25916
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.123  200.918  200.919
 qs_mol_dyn_low                       1  2.0    0.003    0.004  200.235  200.249
 qs_forces                           11  3.9    0.009    0.052  200.096  200.098
 qs_energies                         11  4.9    0.002    0.007  193.051  193.063
 scf_env_do_scf                      11  5.9    0.001    0.002  175.563  175.572
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  140.061  140.063
 velocity_verlet                     10  3.0    0.001    0.001  125.681  125.684
 dbcsr_multiply_generic            2507 12.6    0.193    0.206   98.834   99.977
 qs_scf_new_mos                     117  7.6    0.001    0.001   98.105   98.550
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   98.104   98.549
 ot_scf_mini                        117  9.6    0.004    0.005   93.282   93.828
 multiply_cannon                   2507 13.6    0.478    0.533   78.017   82.073
 multiply_cannon_loop              2507 14.6    1.244    1.276   74.514   76.859
 ot_mini                            117 10.6    0.001    0.001   50.607   51.123
 mp_waitall_1                    214728 16.6   25.623   39.371   25.623   39.371
 multiply_cannon_multrec          30084 15.6   22.102   26.960   31.745   37.075
 init_scf_loop                       11  6.9    0.005    0.025   35.405   35.407
 rebuild_ks_matrix                  128  8.3    0.001    0.001   34.596   35.118
 qs_ks_build_kohn_sham_matrix       128  9.3    0.021    0.048   34.596   35.117
 qs_ks_update_qs_env                128  7.6    0.001    0.001   31.085   31.564
 prepare_preconditioner              11  7.9    0.000    0.000   30.820   30.877
 make_preconditioner                 11  8.9    0.000    0.001   30.820   30.877
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.447   30.038
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.659   29.192
 multiply_cannon_metrocomm3       30084 15.6    0.089    0.093   15.683   28.328
 qs_ot_get_p                        128 10.4    0.001    0.001   24.203   24.963
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.006   23.090
 apply_single                       128 13.6    0.001    0.001   22.006   23.089
 multiply_cannon_sync_h2d         30084 15.6   19.458   22.095   19.458   22.095
 ot_diis_step                       117 11.6    0.015    0.015   21.780   21.782
 qs_ot_p2m_diag                      83 11.4    0.187    0.215   19.088   19.122
 cp_fm_cholesky_invert               11 10.9   18.018   18.031   18.018   18.031
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   17.870   17.872
 make_m2s                          5014 13.6    0.090    0.097   15.084   16.751
 make_images                       5014 14.6    1.164    1.350   14.867   16.530
 sum_up_and_integrate               128 10.3    0.116    0.133   15.708   15.738
 integrate_v_rspace                 128 11.3    0.004    0.004   15.592   15.628
 qs_rho_update_rho_low              128  7.7    0.001    0.001   15.331   15.381
 calculate_rho_elec                 128  8.7    0.087    0.104   15.331   15.380
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   14.413   14.442
 cp_fm_diag_elpa_base                83 14.4   14.114   14.236   14.406   14.437
 init_scf_run                        11  5.9    0.000    0.001   12.467   12.469
 scf_env_initial_rho_setup           11  6.9    0.017    0.021   12.467   12.468
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003   11.377   11.798
 density_rs2pw                      128  9.7    0.006    0.007    8.558   11.264
 make_images_data                  5014 15.6    0.063    0.070    9.060   11.125
 multiply_cannon_metrocomm4       27577 15.6    0.102    0.116    3.699   10.290
 hybrid_alltoall_any               5200 16.5    0.341    1.508    7.720   10.248
 rs_pw_transfer                    1046 11.9    0.014    0.016    7.260   10.011
 mp_irecv_dv                      69486 16.3    3.502    9.902    3.502    9.902
 dbcsr_mm_accdrv_process          62242 16.2    4.426    5.217    9.095    9.712
 pw_transfer                       1547 11.6    0.086    0.095    9.451    9.495
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.011    9.225    9.272
 wfi_extrapolate                     11  7.9    0.001    0.001    8.766    8.766
 cp_fm_cholesky_decompose            22 10.9    7.877    7.958    7.877    7.958
 fft_wrap_pw1pw2_140                523 13.2    1.333    1.356    7.876    7.950
 grid_integrate_task_list           128 12.3    7.147    7.701    7.147    7.701
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.408    7.089
 calculate_dm_sparse                128  9.5    0.001    0.001    6.527    6.677
 fft3d_ps                          1291 14.7    2.815    2.991    6.538    6.577
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.380    6.390
 grid_collocate_task_list           128  9.7    4.793    5.997    4.793    5.997
 potential_pw2rs                    128 12.3    0.016    0.018    5.871    5.903
 mp_sum_l                          7950 12.9    3.991    5.713    3.991    5.713
 mp_alltoall_d11v                  2415 14.1    4.463    5.645    4.463    5.645
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.001    0.008    5.444    5.605
 mp_waitany                       11748 13.9    2.724    5.520    2.724    5.520
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.420    5.483
 rs_pw_transfer_RS2PW_140           139 11.5    0.351    0.382    2.261    4.979
 mp_allgather_i34                  2507 14.6    2.069    4.972    2.069    4.972
 dbcsr_complete_redistribute        395 12.7    0.791    0.888    3.367    4.270
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=200.919000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.909091, yerr=0.287480
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963542011904       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019182452736       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019182452736       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796564E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.906045E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499488       0.0%      0.0%    100.0%
 number of processed stacks               3951168       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1697.1
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             941.326336E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1033760
 MPI messages size (bytes):
  total size                         2.695213E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.607194E+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              279168              36591108096
    131072 < size <=  4194304              654272             987691483136
   4194304 < size <= 16777216               65184             925172558800
  16777216 < size                           28448             745747251200
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3997                  58284.
 MP_Allreduce        11070                   1000.
 MP_Sync                86
 MP_Alltoall          1700                9383497.
 MP_SendRecv          7874                  75008.
 MP_ISendRecv         7874                  75008.
 MP_Wait             21654
 MP_ISend            11660                 275234.
 MP_IRecv            11660                 275234.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.069    0.183  193.569  193.575
 qs_mol_dyn_low                       1  2.0    0.003    0.004  192.757  192.771
 qs_forces                           11  3.9    0.005    0.006  192.654  192.659
 qs_energies                         11  4.9    0.019    0.142  185.749  185.759
 scf_env_do_scf                      11  5.9    0.001    0.002  167.076  167.077
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  127.528  127.529
 velocity_verlet                     10  3.0    0.002    0.006  121.849  121.851
 qs_scf_new_mos                     116  7.6    0.001    0.001   87.445   87.764
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   87.444   87.763
 dbcsr_multiply_generic            2485 12.5    0.182    0.187   85.672   86.972
 ot_scf_mini                        116  9.6    0.003    0.004   83.270   83.647
 multiply_cannon                   2485 13.5    0.499    0.516   64.288   68.479
 multiply_cannon_loop              2485 14.5    0.852    0.878   60.540   63.965
 ot_mini                            116 10.6    0.001    0.001   44.270   44.679
 init_scf_loop                       11  6.9    0.001    0.003   39.434   39.435
 mp_waitall_1                    169034 16.6   27.822   39.420   27.822   39.420
 prepare_preconditioner              11  7.9    0.000    0.000   35.212   35.261
 make_preconditioner                 11  8.9    0.000    0.001   35.212   35.261
 make_full_inverse_cholesky          11  9.9    0.000    0.000   32.803   34.238
 rebuild_ks_matrix                  127  8.3    0.001    0.001   31.943   32.457
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.017   31.943   32.456
 qs_ks_update_qs_env                127  7.6    0.001    0.001   28.677   29.148
 multiply_cannon_metrocomm3       19880 15.5    0.057    0.062   16.156   28.130
 multiply_cannon_multrec          19880 15.5   13.354   16.150   22.150   25.340
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.523   24.906
 qs_ot_get_p                        127 10.4    0.001    0.001   24.071   24.548
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.864   20.746
 apply_single                       127 13.6    0.001    0.001   19.863   20.745
 ot_diis_step                       116 11.6    0.018    0.018   19.618   19.618
 qs_ot_p2m_diag                      82 11.4    0.263    0.270   19.394   19.432
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   18.252   18.254
 cp_fm_cholesky_invert               11 10.9   17.230   17.243   17.230   17.243
 make_m2s                          4970 13.5    0.079    0.083   15.709   16.863
 make_images                       4970 14.5    1.182    1.274   15.476   16.627
 multiply_cannon_sync_h2d         19880 15.5   14.109   15.795   14.109   15.795
 sum_up_and_integrate               127 10.3    0.131    0.146   15.545   15.570
 qs_rho_update_rho_low              127  7.7    0.001    0.001   15.490   15.549
 calculate_rho_elec                 127  8.7    0.129    0.144   15.490   15.549
 integrate_v_rspace                 127 11.3    0.004    0.004   15.414   15.439
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   14.543   14.564
 cp_fm_diag_elpa_base                82 14.4   14.095   14.290   14.538   14.560
 init_scf_run                        11  5.9    0.000    0.001   13.262   13.263
 scf_env_initial_rho_setup           11  6.9    0.012    0.084   13.262   13.263
 make_images_data                  4970 15.5    0.057    0.066    9.750   11.346
 hybrid_alltoall_any               5155 16.4    0.432    1.985    8.484   10.526
 density_rs2pw                      127  9.7    0.006    0.006    8.222   10.311
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.820   10.124
 dbcsr_mm_accdrv_process          41158 16.2    4.529    6.261    8.267    9.548
 pw_transfer                       1535 11.6    0.087    0.102    9.400    9.512
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    9.176    9.291
 multiply_cannon_metrocomm4       17395 15.5    0.061    0.070    3.380    9.132
 mp_irecv_dv                      49801 16.2    3.261    8.885    3.261    8.885
 rs_pw_transfer                    1038 11.9    0.013    0.014    6.649    8.805
 cp_fm_cholesky_decompose            22 10.9    8.726    8.744    8.726    8.744
 wfi_extrapolate                     11  7.9    0.001    0.001    8.001    8.001
 fft_wrap_pw1pw2_140                519 13.2    1.397    1.433    7.860    7.988
 grid_integrate_task_list           127 12.3    7.213    7.711    7.213    7.711
 calculate_dm_sparse                127  9.5    0.001    0.001    7.625    7.709
 cp_fm_upper_to_full                104 14.8    5.861    7.410    5.861    7.410
 dbcsr_complete_redistribute        393 12.7    1.176    1.212    4.883    6.759
 fft3d_ps                          1281 14.7    2.719    2.938    6.327    6.410
 grid_collocate_task_list           127  9.7    4.943    5.825    4.943    5.825
 mp_sum_l                          7884 12.9    3.939    5.752    3.939    5.752
 potential_pw2rs                    127 12.3    0.020    0.023    5.601    5.632
 mp_alltoall_d11v                  2401 14.1    4.751    5.611    4.751    5.611
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.600    5.605
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.879    5.575
 copy_fm_to_dbcsr                   208 11.6    0.002    0.003    3.604    5.481
 mp_allgather_i34                  2485 14.5    2.270    5.288    2.270    5.288
 calculate_first_density_matrix       1  7.0    0.008    0.060    5.021    5.038
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.605    4.745
 mp_waitany                       11660 13.9    2.565    4.698    2.565    4.698
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.217    4.256
 transfer_fm_to_dbcsr                11  9.9    0.020    0.029    2.390    4.204
 rs_pw_transfer_RS2PW_140           138 11.5    0.329    0.347    2.000    4.119
 mp_alltoall_i22                    712 14.1    2.100    4.084    2.100    4.084
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    4.012    4.040
 qs_energies_init_hamiltonians       11  5.9    0.063    0.086    3.926    3.928
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=193.575000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=893.909091, yerr=7.925271
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796578E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.320337E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705500608       0.0%      0.0%    100.0%
 number of processed stacks               5927808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1131.2
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.153556E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1133160
 MPI messages size (bytes):
  total size                         2.008142E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.772161E+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              315952              35695099904
    131072 < size <=  4194304              709496             778939400192
   4194304 < size <= 16777216               69840             660837763760
  16777216 < size                           30480             532676608000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  58195.
 MP_Allreduce        11085                   1083.
 MP_Sync                86
 MP_Alltoall          1700               12496381.
 MP_SendRecv          5842                  75008.
 MP_ISendRecv         5842                  75008.
 MP_Wait             22272
 MP_ISend            14840                 244848.
 MP_IRecv            14840                 244848.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.078  200.297  200.298
 qs_mol_dyn_low                       1  2.0    0.003    0.004  199.757  199.788
 qs_forces                           11  3.9    0.004    0.005  199.557  199.562
 qs_energies                         11  4.9    0.011    0.040  192.244  192.255
 scf_env_do_scf                      11  5.9    0.001    0.001  174.920  174.927
 velocity_verlet                     10  3.0    0.001    0.002  132.509  132.514
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  123.641  123.643
 qs_scf_new_mos                     116  7.6    0.001    0.001   85.430   85.693
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   85.430   85.692
 dbcsr_multiply_generic            2485 12.5    0.187    0.192   80.367   81.354
 ot_scf_mini                        116  9.6    0.003    0.004   80.907   81.195
 multiply_cannon                   2485 13.5    0.551    0.583   54.819   58.528
 multiply_cannon_loop              2485 14.5    1.178    1.205   50.734   53.242
 init_scf_loop                       11  6.9    0.002    0.016   51.145   51.146
 prepare_preconditioner              11  7.9    0.000    0.000   46.873   46.906
 make_preconditioner                 11  8.9    0.001    0.011   46.873   46.906
 make_full_inverse_cholesky          11  9.9    0.013    0.024   40.385   45.506
 ot_mini                            116 10.6    0.001    0.001   43.476   43.740
 rebuild_ks_matrix                  127  8.3    0.001    0.001   30.321   30.683
 qs_ks_build_kohn_sham_matrix       127  9.3    0.023    0.046   30.320   30.682
 multiply_cannon_multrec          29820 15.5   13.820   19.269   25.670   30.550
 mp_waitall_1                    146592 16.7   18.197   27.727   18.197   27.727
 qs_ks_update_qs_env                127  7.6    0.001    0.001   27.260   27.590
 qs_ot_get_derivative               116 11.6    0.002    0.002   23.800   24.083
 qs_ot_get_p                        127 10.4    0.001    0.001   23.574   23.897
 make_m2s                          4970 13.5    0.095    0.098   20.821   21.934
 make_images                       4970 14.5    1.941    2.244   20.512   21.625
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   19.032   19.702
 apply_single                       127 13.6    0.001    0.001   19.032   19.702
 ot_diis_step                       116 11.6    0.018    0.019   19.546   19.547
 qs_ot_p2m_diag                      82 11.4    0.338    0.385   19.148   19.209
 cp_fm_cholesky_invert               11 10.9   19.116   19.126   19.116   19.126
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   17.734   17.737
 cp_fm_upper_to_full                104 14.8   11.622   17.191   11.622   17.191
 multiply_cannon_metrocomm3       29820 15.5    0.047    0.049    6.542   16.073
 sum_up_and_integrate               127 10.3    0.139    0.152   15.231   15.253
 qs_rho_update_rho_low              127  7.7    0.001    0.001   15.179   15.204
 calculate_rho_elec                 127  8.7    0.171    0.187   15.178   15.204
 integrate_v_rspace                 127 11.3    0.004    0.004   15.092   15.118
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   14.217   14.228
 cp_fm_diag_elpa_base                82 14.4   13.165   13.531   14.210   14.222
 dbcsr_complete_redistribute        393 12.7    1.507    1.633    9.258   13.171
 multiply_cannon_sync_h2d         29820 15.5   11.586   13.108   11.586   13.108
 make_images_data                  4970 15.5    0.060    0.064   11.268   13.082
 dbcsr_mm_accdrv_process          61748 16.2    7.261    8.044   11.430   11.958
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    7.788   11.691
 hybrid_alltoall_any               5155 16.4    0.524    2.198   10.089   11.681
 init_scf_run                        11  5.9    0.000    0.001   11.310   11.311
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.310   11.311
 transfer_fm_to_dbcsr                11  9.9    0.001    0.008    6.463   10.200
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.881   10.092
 mp_alltoall_i22                    712 14.1    5.757    9.581    5.757    9.581
 pw_transfer                       1535 11.6    0.086    0.102    9.304    9.388
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    9.079    9.169
 density_rs2pw                      127  9.7    0.006    0.006    7.551    9.119
 cp_fm_cholesky_decompose            22 10.9    9.006    9.094    9.006    9.094
 grid_integrate_task_list           127 12.3    7.432    8.096    7.432    8.096
 wfi_extrapolate                     11  7.9    0.001    0.001    8.090    8.090
 fft_wrap_pw1pw2_140                519 13.2    1.546    1.578    7.905    8.007
 multiply_cannon_metrocomm4       24850 15.5    0.078    0.088    2.860    7.884
 mp_irecv_dv                      75445 16.2    2.713    7.603    2.713    7.603
 rs_pw_transfer                    1038 11.9    0.013    0.014    5.634    7.244
 calculate_dm_sparse                127  9.5    0.001    0.001    6.218    6.338
 fft3d_ps                          1281 14.7    2.811    2.889    6.033    6.094
 grid_collocate_task_list           127  9.7    5.096    5.895    5.096    5.895
 mp_alltoall_d11v                  2401 14.1    5.075    5.746    5.075    5.746
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.566    5.637
 potential_pw2rs                    127 12.3    0.022    0.023    5.068    5.094
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.625    4.702
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.421    4.521
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.473    4.474
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.356    4.418
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=200.298000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1083.818182, yerr=22.192620
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430458527744       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613083000832       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228655E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.909858E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806314816       0.0%      0.0%    100.0%
 number of processed stacks               1976192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3444.2
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.509773E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242592
 MPI messages size (bytes):
  total size                         1.341705E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.530704E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              114816              60196651008
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726591807936
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9003                     51.
 MP_Alltoall          9708                 795382.
 MP_ISend            40388                2101966.
 MP_IRecv            40388                2101070.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4030                  57813.
 MP_Allreduce        11152                   1164.
 MP_Sync                87
 MP_Alltoall          1724               18848449.
 MP_SendRecv          3870                 122880.
 MP_ISendRecv         3870                 122880.
 MP_Wait             16244
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.034    0.060  191.739  191.739
 qs_mol_dyn_low                       1  2.0    0.003    0.003  191.267  191.280
 qs_forces                           11  3.9    0.004    0.004  190.442  190.445
 qs_energies                         11  4.9    0.001    0.001  182.611  182.619
 scf_env_do_scf                      11  5.9    0.001    0.001  164.082  164.085
 velocity_verlet                     10  3.0    0.001    0.001  125.573  125.622
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  124.028  124.029
 qs_scf_new_mos                     118  7.6    0.001    0.001   83.152   83.255
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   83.151   83.254
 dbcsr_multiply_generic            2527 12.6    0.196    0.209   78.529   79.095
 ot_scf_mini                        118  9.6    0.003    0.004   78.477   78.560
 multiply_cannon                   2527 13.6    0.590    0.627   56.717   61.964
 multiply_cannon_loop              2527 14.6    0.449    0.459   51.381   52.581
 ot_mini                            118 10.6    0.001    0.001   42.200   42.293
 init_scf_loop                       11  6.9    0.000    0.000   39.890   39.891
 mp_waitall_1                    126780 16.7   28.540   37.235   28.540   37.235
 prepare_preconditioner              11  7.9    0.000    0.000   35.823   35.856
 make_preconditioner                 11  8.9    0.000    0.000   35.823   35.856
 make_full_inverse_cholesky          11  9.9    0.016    0.026   33.618   33.936
 rebuild_ks_matrix                  129  8.3    0.001    0.001   31.363   31.490
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   31.362   31.489
 qs_ks_update_qs_env                129  7.6    0.001    0.001   28.412   28.522
 qs_ot_get_p                        129 10.4    0.001    0.001   22.722   22.823
 qs_ot_get_derivative               118 11.6    0.002    0.002   21.728   21.817
 cp_fm_cholesky_invert               11 10.9   20.943   20.950   20.943   20.950
 make_m2s                          5054 13.6    0.066    0.072   17.752   20.750
 multiply_cannon_multrec          10108 15.6   10.430   14.764   17.814   20.665
 make_images                       5054 14.6    2.320    2.670   17.441   20.442
 ot_diis_step                       118 11.6    0.020    0.021   20.370   20.370
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.925   20.217
 apply_single                       129 13.6    0.001    0.001   19.925   20.216
 multiply_cannon_metrocomm3       10108 15.6    0.023    0.025   12.390   20.193
 qs_ot_p2m_diag                      83 11.4    0.495    0.500   18.450   18.467
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   17.157   17.159
 qs_rho_update_rho_low              129  7.7    0.001    0.001   16.506   16.554
 calculate_rho_elec                 129  8.7    0.258    0.269   16.505   16.553
 sum_up_and_integrate               129 10.3    0.183    0.193   16.015   16.062
 integrate_v_rspace                 129 11.3    0.004    0.004   15.832   15.886
 make_images_data                  5054 15.6    0.050    0.060   10.916   13.996
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   13.668   13.676
 cp_fm_diag_elpa_base                83 14.4   13.400   13.502   13.661   13.669
 hybrid_alltoall_any               5240 16.5    0.831    3.708   10.547   13.099
 multiply_cannon_sync_h2d         10108 15.6   11.635   12.298   11.635   12.298
 init_scf_run                        11  5.9    0.000    0.001   11.538   11.538
 scf_env_initial_rho_setup           11  6.9    0.013    0.013   11.538   11.538
 pw_transfer                       1559 11.6    0.087    0.097   10.297   10.322
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011   10.071   10.104
 cp_fm_cholesky_decompose            22 10.9    9.058    9.171    9.058    9.171
 mp_allgather_i34                  2527 14.6    3.517    8.971    3.517    8.971
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.870    8.934
 multiply_cannon_metrocomm1       10108 15.6    0.028    0.029    5.610    8.799
 fft_wrap_pw1pw2_140                527 13.2    1.922    1.964    8.702    8.745
 density_rs2pw                      129  9.7    0.006    0.006    7.773    8.685
 grid_integrate_task_list           129 12.3    7.778    8.369    7.778    8.369
 wfi_extrapolate                     11  7.9    0.001    0.001    8.129    8.129
 dbcsr_mm_accdrv_process          20926 16.1    2.703    3.504    7.018    7.678
 mp_alltoall_d11v                  2423 14.1    5.662    6.734    5.662    6.734
 fft3d_ps                          1301 14.7    2.784    2.853    6.529    6.562
 calculate_dm_sparse                129  9.5    0.001    0.001    6.397    6.460
 grid_collocate_task_list           129  9.7    5.510    6.186    5.510    6.186
 rs_pw_transfer                    1054 12.0    0.013    0.014    5.150    6.092
 dbcsr_complete_redistribute        395 12.7    2.159    2.219    5.576    6.009
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.703    5.723
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    5.311    5.312
 potential_pw2rs                    129 12.3    0.026    0.026    5.177    5.197
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.488    4.506
 multiply_cannon_metrocomm4        7581 15.6    0.023    0.026    1.891    4.126
 mp_irecv_dv                      29086 15.9    1.857    4.049    1.857    4.049
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.965    4.034
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.638    4.004
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    3.910    3.934
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.551    3.881
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.861    3.875
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=191.739000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1402.909091, yerr=41.068578
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1379368673280       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1879048192000       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1915308527616       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1920862715904       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2655609651200       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4261681299456       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5208721588224       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5250698182656       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6417520001024       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11192137887744       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       14689248583680       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       14689248583680       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19195467382784       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        90.654921E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.338554E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6554377184       0.0%      0.0%    100.0%
 number of processed stacks               1901296       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3447.3
 marketing flops                   140.305844E+12
 -------------------------------------------------------------------------------
 # multiplications                           2425
 max memory usage/rank               3.130671E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   97000
 MPI messages size (bytes):
  total size                         1.101303E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.353643E+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               43688              33915142144
   4194304 < size <= 16777216               42880             367001600000
  16777216 < size                            9816             700384012944
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3930                  60185.
 MP_Allreduce        10903                   1510.
 MP_Sync                85
 MP_Alltoall          1664               36893295.
 MP_SendRecv          1736                 218624.
 MP_ISendRecv         1736                 218624.
 MP_Wait              9506
 MP_ISend             6216                1080958.
 MP_IRecv             6216                1080958.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.043  322.381  322.382
 qs_mol_dyn_low                       1  2.0    0.003    0.003  321.757  321.768
 qs_forces                           11  3.9    0.004    0.004  321.653  321.658
 qs_energies                         11  4.9    0.001    0.001  311.976  311.986
 scf_env_do_scf                      11  5.9    0.001    0.001  286.473  286.484
 velocity_verlet                     10  3.0    0.001    0.001  228.754  228.763
 scf_env_do_scf_inner_loop          113  6.6    0.003    0.008  150.563  150.565
 init_scf_loop                       11  6.9    0.000    0.000  135.643  135.647
 prepare_preconditioner              11  7.9    0.000    0.000  130.355  130.384
 make_preconditioner                 11  8.9    0.000    0.000  130.355  130.384
 make_full_inverse_cholesky          11  9.9    0.036    0.039  105.901  127.338
 qs_scf_new_mos                     113  7.6    0.001    0.001   98.419   98.573
 qs_scf_loop_do_ot                  113  8.6    0.001    0.001   98.418   98.572
 ot_scf_mini                        113  9.6    0.003    0.003   93.685   93.780
 dbcsr_multiply_generic            2425 12.5    0.215    0.229   86.925   87.923
 cp_fm_upper_to_full                103 14.7   53.710   76.994   53.710   76.994
 multiply_cannon                   2425 13.5    0.687    0.726   60.691   62.027
 multiply_cannon_loop              2425 14.5    0.457    0.464   56.849   59.266
 ot_mini                            113 10.6    0.001    0.001   46.344   46.439
 dbcsr_complete_redistribute        391 12.7    4.081    4.143   30.537   43.880
 cp_fm_cholesky_invert               11 10.9   40.624   40.632   40.624   40.632
 copy_fm_to_dbcsr                   207 11.6    0.001    0.001   26.979   40.265
 rebuild_ks_matrix                  124  8.3    0.001    0.001   39.029   39.190
 qs_ks_build_kohn_sham_matrix       124  9.3    0.017    0.017   39.028   39.190
 transfer_fm_to_dbcsr                11  9.9    0.028    0.032   24.408   37.511
 qs_ks_update_qs_env                124  7.6    0.001    0.001   35.748   35.897
 mp_alltoall_i22                    704 14.0   22.141   35.463   22.141   35.463
 mp_waitall_1                    100290 16.8   31.190   34.669   31.190   34.669
 qs_ot_get_p                        124 10.4    0.001    0.001   31.755   31.860
 qs_ot_p2m_diag                      81 11.4    0.857    0.863   27.203   27.240
 qs_ot_get_derivative               113 11.6    0.002    0.002   26.012   26.117
 cp_dbcsr_syevd                      81 12.4    0.006    0.006   25.321   25.324
 make_m2s                          4850 13.5    0.072    0.075   20.997   22.030
 multiply_cannon_metrocomm3        9700 15.5    0.022    0.024   20.369   22.016
 make_images                       4850 14.5    3.650    3.763   20.530   21.567
 cp_fm_diag_elpa                     81 13.4    0.000    0.000   21.531   21.531
 cp_fm_diag_elpa_base                81 14.4   17.060   18.687   21.525   21.526
 qs_rho_update_rho_low              124  7.7    0.001    0.001   21.290   21.308
 calculate_rho_elec                 124  8.7    0.465    0.466   21.290   21.307
 sum_up_and_integrate               124 10.3    0.311    0.313   20.422   20.496
 ot_diis_step                       113 11.6    0.021    0.022   20.266   20.267
 integrate_v_rspace                 124 11.3    0.004    0.004   20.110   20.185
 apply_preconditioner_dbcsr         124 12.6    0.000    0.000   19.406   19.900
 apply_single                       124 13.6    0.001    0.001   19.406   19.900
 multiply_cannon_multrec           9700 15.5   10.184   11.889   17.616   18.824
 init_scf_run                        11  5.9    0.000    0.001   15.289   15.290
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   15.289   15.289
 multiply_cannon_sync_h2d          9700 15.5   15.177   15.202   15.177   15.202
 make_images_data                  4850 15.5    0.055    0.060   11.573   13.655
 hybrid_alltoall_any               5034 16.4    1.260    2.943   11.431   13.384
 pw_transfer                       1499 11.6    0.091    0.092   12.521   12.528
 fft_wrap_pw1pw2                   1251 12.7    0.011    0.011   12.292   12.301
 cp_fm_cholesky_decompose            22 10.9   11.342   11.379   11.342   11.379
 fft_wrap_pw1pw2_140                507 13.2    2.960    2.993   10.718   10.731
 qs_ot_get_derivative_diag           75 12.3    0.002    0.002   10.374   10.462
 mp_alltoall_d11v                  2371 14.1    9.443   10.343    9.443   10.343
 dbcsr_mm_accdrv_process          20098 16.0    3.669    5.398    7.200    9.949
 wfi_extrapolate                     11  7.9    0.001    0.001    9.828    9.828
 density_rs2pw                      124  9.7    0.005    0.005    8.834    8.973
 calculate_dm_sparse                124  9.5    0.001    0.001    8.582    8.661
 grid_integrate_task_list           124 12.3    8.353    8.530    8.353    8.530
 qs_energies_init_hamiltonians       11  5.9    0.008    0.017    7.973    7.974
 fft3d_ps                          1251 14.7    2.757    2.764    7.542    7.555
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.617    6.692
 rs_scatter_matrices                135  9.7    3.588    4.466    6.228    6.455
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=322.382000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2830.090909, yerr=162.310283
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               1.259246E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.048   85.838   85.840
 qs_energies                          1  2.0    0.000    0.000   85.315   85.325
 ls_scf                               1  3.0    0.000    0.000   84.428   84.438
 dbcsr_multiply_generic             111  6.7    0.015    0.016   73.232   73.417
 multiply_cannon                    111  7.7    0.017    0.021   56.398   57.465
 multiply_cannon_loop               111  8.7    0.208    0.222   52.971   54.616
 ls_scf_main                          1  4.0    0.000    0.000   52.502   52.514
 density_matrix_trs4                  2  5.0    0.002    0.003   46.910   46.990
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.874   28.875
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.706   27.765
 mp_waitall_1                     11031 10.9   22.655   25.849   22.655   25.849
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.621   25.638
 multiply_cannon_multrec           2664  9.7    8.161    8.989   15.563   17.309
 multiply_cannon_sync_h2d          2664  9.7   13.486   14.719   13.486   14.719
 make_m2s                           222  7.7    0.008    0.011   13.084   13.581
 make_images                        222  8.7    0.099    0.109   13.063   13.562
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.010    9.860   12.346
 make_images_data                   222  9.7    0.004    0.005    7.649    8.219
 dbcsr_mm_accdrv_process           4760 10.4    0.514    0.619    7.020    8.019
 hybrid_alltoall_any                227 10.6    0.215    1.845    6.539    7.914
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.467    7.628
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.307    7.199    6.307    7.199
 calculate_norms                   4752  9.8    5.506    6.137    5.506    6.137
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.017    5.159
 mp_sum_l                           887  5.1    3.222    4.714    3.222    4.714
 make_images_sizes                  222  9.7    0.000    0.000    0.821    3.656
 mp_alltoall_i44                    222 10.7    0.821    3.656    0.821    3.656
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.422    3.645
 arnoldi_extremal                     4  6.8    0.000    0.000    3.340    3.367
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.340    3.367
 build_subspace                      16  8.4    0.009    0.012    3.245    3.248
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.014    2.047    3.244
 mp_irecv_dv                       6231 10.9    2.030    3.233    2.030    3.233
 ls_scf_post                          1  4.0    0.000    0.000    3.052    3.061
 ls_scf_store_result                  1  5.0    0.000    0.000    2.866    2.912
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.265    2.711
 dbcsr_merge_single_wm              555 10.7    0.459    0.595    2.257    2.703
 make_images_pack                   222  9.7    2.204    2.626    2.206    2.628
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.357    2.591
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.370    2.459
 dbcsr_matrix_vector_mult_local     304 10.0    2.061    2.448    2.063    2.450
 dbcsr_sort_data                    658 11.4    2.054    2.436    2.054    2.436
 buffer_matrices_ensure_size        222  8.7    1.772    2.058    1.772    2.058
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.831    1.832
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.821    1.822
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.821    1.822
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.840000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               2.102047E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.029    0.045   91.249   91.250
 qs_energies                          1  2.0    0.000    0.000   90.678   90.681
 ls_scf                               1  3.0    0.000    0.000   89.354   89.357
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.216   75.532
 multiply_cannon                    111  7.7    0.028    0.040   53.429   56.634
 ls_scf_main                          1  4.0    0.000    0.000   54.731   54.736
 multiply_cannon_loop               111  8.7    0.116    0.122   50.142   53.030
 density_matrix_trs4                  2  5.0    0.002    0.003   48.942   49.134
 ls_scf_init_scf                      1  4.0    0.000    0.002   31.083   31.084
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.842   29.964
 mp_waitall_1                      9105 10.9   21.188   29.801   21.188   29.801
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.235   27.243
 multiply_cannon_multrec           1332  9.7   13.045   16.647   22.431   27.134
 multiply_cannon_metrocomm3        1332  9.7    0.006    0.007   11.813   20.786
 make_m2s                           222  7.7    0.006    0.007   15.252   15.879
 make_images                        222  8.7    1.577    1.969   15.222   15.850
 dbcsr_mm_accdrv_process           4041 10.4    0.307    0.652    8.986   10.487
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.507   10.057    8.507   10.057
 make_images_data                   222  9.7    0.004    0.004    8.750    9.631
 hybrid_alltoall_any                227 10.6    0.521    2.482    8.203    9.028
 mp_sum_l                           887  5.1    5.272    8.184    5.272    8.184
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.219    7.818
 mp_irecv_dv                       3311 11.0    3.199    7.758    3.199    7.758
 calculate_norms                   2376  9.8    6.006    6.920    6.006    6.920
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.993    6.280
 multiply_cannon_sync_h2d          1332  9.7    4.830    5.891    4.830    5.891
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.240    5.499
 arnoldi_extremal                     4  6.8    0.000    0.000    4.695    4.709
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.695    4.709
 build_subspace                      16  8.4    0.014    0.021    4.445    4.448
 ls_scf_post                          1  4.0    0.000    0.000    3.539    3.543
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.174    3.414
 ls_scf_store_result                  1  5.0    0.000    0.000    3.232    3.363
 dbcsr_matrix_vector_mult_local     304 10.0    2.747    3.227    2.749    3.229
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.257    2.863
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.664    2.780
 make_images_pack                   222  9.7    2.019    2.428    2.021    2.430
 mp_allgather_i34                   111  8.7    0.982    2.232    0.982    2.232
 dbcsr_sort_data                    436 11.2    1.831    2.057    1.831    2.057
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.876    1.878
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.863    1.866
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.863    1.866
 dbcsr_data_new                    4174 10.1    1.616    1.832    1.616    1.832
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.250000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1726.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               2.757157E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265470.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.046    0.152   94.104   94.135
 qs_energies                          1  2.0    0.000    0.000   93.405   93.454
 ls_scf                               1  3.0    0.000    0.001   91.972   92.020
 dbcsr_multiply_generic             111  6.7    0.016    0.019   76.516   76.791
 ls_scf_main                          1  4.0    0.001    0.018   57.641   57.646
 multiply_cannon                    111  7.7    0.040    0.099   52.562   56.570
 multiply_cannon_loop               111  8.7    0.100    0.115   49.025   53.112
 density_matrix_trs4                  2  5.0    0.002    0.003   51.597   51.778
 mp_waitall_1                      7281 11.0   23.524   33.672   23.524   33.672
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.821   30.823
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.551   29.625
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003   27.155   27.168
 multiply_cannon_multrec            888  9.7   12.634   15.529   21.267   24.440
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.632   22.648
 make_m2s                           222  7.7    0.006    0.007   17.198   18.397
 make_images                        222  8.7    1.972    2.317   17.160   18.358
 hybrid_alltoall_any                227 10.6    0.619    2.846    9.433   10.949
 make_images_data                   222  9.7    0.003    0.004    9.847   10.831
 dbcsr_mm_accdrv_process           3754 10.4    0.240    0.417    8.162    9.394
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.792    8.977    7.792    8.977
 mp_sum_l                           887  5.1    5.249    8.648    5.249    8.648
 multiply_cannon_sync_h2d           888  9.7    6.042    7.275    6.042    7.275
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.426    7.044
 mp_irecv_dv                       2335 11.1    2.412    7.001    2.412    7.001
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.981    6.795
 multiply_cannon_metrocomm1         888  9.7    0.002    0.003    3.667    6.611
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.919    5.165
 arnoldi_extremal                     4  6.8    0.000    0.000    5.127    5.142
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.127    5.142
 build_subspace                      16  8.4    0.014    0.020    4.821    4.830
 calculate_norms                   1584  9.8    4.257    4.604    4.257    4.604
 mp_allgather_i34                   111  8.7    1.369    3.797    1.369    3.797
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.444    3.793
 dbcsr_matrix_vector_mult_local     304 10.0    3.002    3.579    3.004    3.580
 ls_scf_post                          1  4.0    0.002    0.015    3.509    3.558
 ls_scf_store_result                  1  5.0    0.000    0.000    3.249    3.331
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.909    3.011
 make_images_sizes                  222  9.7    0.000    0.000    1.030    2.335
 mp_alltoall_i44                    222 10.7    1.030    2.335    1.030    2.335
 dbcsr_sort_data                    325 11.1    1.887    2.187    1.887    2.187
 make_images_pack                   222  9.7    1.812    2.108    1.815    2.111
 dbcsr_data_release                9322 10.9    1.301    2.013    1.301    2.013
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.933    1.935
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.915    1.917
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.006    1.915    1.917
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.135000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2181.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               3.325301E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.035    0.047   97.562   97.562
 qs_energies                          1  2.0    0.000    0.000   96.958   96.963
 ls_scf                               1  3.0    0.000    0.000   95.319   95.326
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.885   79.140
 ls_scf_main                          1  4.0    0.000    0.000   59.193   59.196
 multiply_cannon                    111  7.7    0.044    0.080   51.929   55.750
 density_matrix_trs4                  2  5.0    0.002    0.003   52.976   53.124
 multiply_cannon_loop               111  8.7    0.114    0.124   46.940   49.713
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.864   32.866
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.609   31.681
 mp_waitall_1                      6369 11.0   23.299   30.539   23.299   30.539
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.120   29.130
 multiply_cannon_multrec           1332  9.7   14.150   17.272   22.097   24.971
 make_m2s                           222  7.7    0.007    0.007   21.380   22.714
 make_images                        222  8.7    3.135    3.592   21.329   22.665
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    9.567   16.563
 make_images_data                   222  9.7    0.004    0.004   11.984   13.629
 hybrid_alltoall_any                227 10.6    0.796    3.751   11.402   13.150
 dbcsr_mm_accdrv_process           3641 10.4    0.220    0.411    7.591    9.120
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.218    8.704    7.218    8.704
 mp_sum_l                           887  5.1    4.005    7.321    4.005    7.321
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.079    6.228
 mp_irecv_dv                       3229 10.9    2.058    6.152    2.058    6.152
 multiply_cannon_sync_h2d          1332  9.7    5.493    6.152    5.493    6.152
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.083    5.727
 arnoldi_extremal                     4  6.8    0.000    0.000    5.322    5.335
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.322    5.335
 build_subspace                      16  8.4    0.014    0.021    4.979    4.986
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.576    4.906
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.577    4.787
 calculate_norms                   2376  9.8    4.185    4.530    4.185    4.530
 mp_allgather_i34                   111  8.7    2.097    4.220    2.097    4.220
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.577    3.867
 dbcsr_matrix_vector_mult_local     304 10.0    3.160    3.653    3.162    3.654
 dbcsr_sort_data                    658 11.4    3.062    3.341    3.062    3.341
 ls_scf_post                          1  4.0    0.000    0.000    3.262    3.267
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.083    3.150
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.808    3.117
 dbcsr_merge_single_wm              555 10.7    0.530    0.654    2.799    3.109
 ls_scf_store_result                  1  5.0    0.000    0.000    3.012    3.064
 dbcsr_data_release               10477 10.7    1.577    2.403    1.577    2.403
 dbcsr_finalize                     304  7.8    0.049    0.061    1.798    1.984
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.960    1.961
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.562000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2728.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               4.675863E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265558.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.067   99.650   99.651
 qs_energies                          1  2.0    0.000    0.000   98.832   98.837
 ls_scf                               1  3.0    0.000    0.000   96.903   96.914
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.452   78.690
 ls_scf_main                          1  4.0    0.000    0.000   62.466   62.468
 multiply_cannon                    111  7.7    0.090    0.157   55.520   60.412
 density_matrix_trs4                  2  5.0    0.002    0.003   55.252   55.326
 multiply_cannon_loop               111  8.7    0.069    0.076   51.097   53.203
 mp_waitall_1                      5436 11.0   26.924   31.648   26.924   31.648
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.803   30.809
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.547   29.579
 matrix_sqrt_Newton_Schulz            2  6.5    0.003    0.013   27.376   27.386
 multiply_cannon_multrec            444  9.7   14.125   16.515   21.246   23.717
 make_m2s                           222  7.7    0.004    0.005   17.902   20.319
 make_images                        222  8.7    3.723    4.403   17.841   20.259
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.383   16.437
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.105   14.344
 make_images_data                   222  9.7    0.003    0.004   10.235   12.501
 hybrid_alltoall_any                227 10.6    0.788    3.768    9.968   12.373
 dbcsr_mm_accdrv_process           3003 10.4    0.175    0.345    6.826    7.973
 multiply_cannon_sync_h2d           444  9.7    6.515    7.946    6.515    7.946
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.511    7.626    6.511    7.626
 mp_allgather_i34                   111  8.7    2.658    6.979    2.658    6.979
 arnoldi_extremal                     4  6.8    0.000    0.000    5.790    5.804
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.790    5.804
 build_subspace                      16  8.4    0.015    0.020    5.395    5.407
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.611    4.747
 mp_sum_l                           887  5.1    3.076    4.743    3.076    4.743
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.125    4.324
 dbcsr_matrix_vector_mult_local     304 10.0    3.635    4.108    3.638    4.110
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.660    4.055
 mp_irecv_dv                       1241 11.2    1.642    4.025    1.642    4.025
 calculate_norms                    792  9.8    3.554    3.727    3.554    3.727
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.588    3.672
 ls_scf_post                          1  4.0    0.000    0.000    3.634    3.638
 make_images_sizes                  222  9.7    0.000    0.000    1.018    3.617
 mp_alltoall_i44                    222 10.7    1.018    3.617    1.018    3.617
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.093    3.535
 ls_scf_store_result                  1  5.0    0.000    0.000    3.423    3.463
 dbcsr_finalize                     304  7.8    0.062    0.078    2.200    2.274
 dbcsr_merge_all                    275  8.9    0.473    0.523    2.049    2.117
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.070    2.071
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.037    2.038
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.037    2.038
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.651000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3732.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_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               8.676606E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284111.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.096    0.118  108.158  108.159
 qs_energies                          1  2.0    0.000    0.000  106.692  106.705
 ls_scf                               1  3.0    0.000    0.000  103.739  103.752
 dbcsr_multiply_generic             111  6.7    0.023    0.028   77.364   77.482
 ls_scf_main                          1  4.0    0.000    0.000   65.991   65.992
 density_matrix_trs4                  2  5.0    0.002    0.003   56.710   56.773
 multiply_cannon                    111  7.7    0.149    0.207   49.781   51.597
 multiply_cannon_loop               111  8.7    0.068    0.070   46.304   47.277
 ls_scf_init_scf                      1  4.0    0.000    0.000   34.056   34.057
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.489   32.502
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   29.664   29.675
 mp_waitall_1                      4527 11.1   22.077   25.905   22.077   25.905
 make_m2s                           222  7.7    0.005    0.005   23.882   24.904
 make_images                        222  8.7    4.587    4.982   23.776   24.796
 multiply_cannon_multrec            444  9.7   17.840   18.667   22.491   23.146
 hybrid_alltoall_any                227 10.6    1.660    3.608   12.933   15.655
 make_images_data                   222  9.7    0.003    0.003   13.126   15.596
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.378   10.822
 multiply_cannon_sync_h2d           444  9.7    8.845    8.886    8.845    8.886
 arnoldi_extremal                     4  6.8    0.000    0.000    7.284    7.300
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.284    7.300
 build_subspace                      16  8.4    0.026    0.036    6.734    6.744
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.348    5.492
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.234    5.323
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.029    5.278
 dbcsr_matrix_vector_mult_local     304 10.0    4.903    5.183    4.906    5.185
 dbcsr_mm_accdrv_process           1814 10.4    0.253    0.316    4.488    4.618
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.189    4.323    4.189    4.323
 ls_scf_post                          1  4.0    0.000    0.000    3.692    3.704
 mp_allgather_i34                   111  8.7    1.130    3.555    1.130    3.555
 make_images_sizes                  222  9.7    0.000    0.000    1.415    3.487
 mp_alltoall_i44                    222 10.7    1.414    3.486    1.414    3.486
 ls_scf_store_result                  1  5.0    0.000    0.000    3.409    3.420
 calculate_norms                    792  9.8    3.243    3.276    3.243    3.276
 dbcsr_finalize                     304  7.8    0.082    0.089    3.090    3.168
 dbcsr_merge_all                    275  8.9    0.890    0.919    2.875    2.948
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.922    2.922
 dbcsr_complete_redistribute          5  7.6    1.443    1.478    2.778    2.896
 dbcsr_data_release               12724 10.6    2.337    2.845    2.337    2.845
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.441    2.576
 dbcsr_sort_data                    325 11.1    2.442    2.502    2.442    2.502
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.470    2.472
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.404    2.406
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.404    2.406
 dbcsr_new_transposed                 4  7.5    0.243    0.252    2.262    2.274
 dbcsr_frobenius_norm                74  6.6    2.058    2.140    2.194    2.233
 dbcsr_add_d                        103  6.2    0.000    0.000    2.131    2.204
 dbcsr_add_anytype                  103  7.2    0.859    0.892    2.131    2.204
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.159000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6844.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e790daffb71be1cee1ff37897efe550b44207090_performance_tests/27/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32        7009386627072       0.0%      0.0%    100.0%
 flops     9 x     9 x    32        7335108845568       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        9866241589248       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        9884108906496       0.0%      0.0%    100.0%
 flops    22 x    22 x    32       13354440523776       0.0%      0.0%    100.0%
 flops    32 x    32 x     9       20607185977344       0.0%      0.0%    100.0%
 flops    32 x    32 x    22       25186560638976       0.0%      0.0%    100.0%
 flops     9 x    32 x    32       28458319085568       0.0%      0.0%    100.0%
 flops    22 x    32 x    32       34782389993472       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       42881542373376       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       55680402235392       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       55680402235392       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       72328573419520       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%      0.0%    100.0%
 flops max/rank                    733.641090E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        26899403712       0.0%      0.0%    100.0%
 number of processed stacks             118860288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     226.3
 marketing flops                   780.439111E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             589.598720E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  76559.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588              812892694.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.053    0.092  260.889  260.893
 qs_mol_dyn_low                       1  2.0    0.004    0.029  259.741  259.772
 qs_forces                            5  3.8    0.005    0.021  259.588  259.593
 qs_energies                          5  4.8    0.002    0.036  256.192  256.231
 scf_env_do_scf                       5  5.8    0.001    0.021  238.080  238.085
 scf_env_do_scf_inner_loop          105  6.6    0.003    0.032  205.544  205.574
 qs_scf_new_mos                     105  7.6    0.001    0.001  157.336  157.603
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  157.336  157.603
 ot_scf_mini                        105  9.6    0.003    0.006  147.536  147.725
 dbcsr_multiply_generic            1445 12.2    0.143    0.152  136.809  137.577
 multiply_cannon                   1445 13.2    0.274    0.289  116.513  118.580
 multiply_cannon_loop              1445 14.2    2.393    2.513  114.148  116.361
 velocity_verlet                      4  3.0    0.001    0.010  115.202  115.205
 ot_mini                            105 10.6    0.003    0.048   61.150   61.282
 qs_ot_get_p                        112 10.4    0.001    0.001   56.351   56.661
 multiply_cannon_multrec          69360 15.2   31.657   36.927   39.498   44.838
 qs_ot_p2m_diag                      40 11.0    0.020    0.031   44.722   44.825
 mp_waitall_1                    488190 16.1   36.213   44.672   36.213   44.672
 cp_dbcsr_syevd                      40 12.0    0.002    0.002   41.366   41.368
 qs_ot_get_derivative                55 11.6    0.001    0.017   39.361   39.494
 cp_fm_syevd                         40 13.0    0.000    0.001   35.360   35.516
 multiply_cannon_metrocomm3       69360 15.2    0.192    0.205   24.983   35.204
 multiply_cannon_sync_h2d         69360 15.2   30.550   35.087   30.550   35.087
 rebuild_ks_matrix                  110  8.4    0.000    0.000   32.346   32.529
 qs_ks_build_kohn_sham_matrix       110  9.4    0.012    0.023   32.346   32.529
 init_scf_loop                        7  6.6    0.000    0.001   32.483   32.487
 cp_fm_redistribute_end              40 14.0   15.117   30.147   15.124   30.151
 cp_fm_syevd_base                    40 14.0   15.011   30.039   15.011   30.039
 qs_ks_update_qs_env                112  7.6    0.001    0.001   29.640   29.809
 prepare_preconditioner               7  7.6    0.000    0.000   27.014   27.041
 make_preconditioner                  7  8.6    0.000    0.000   27.014   27.041
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.053   23.294
 apply_single                        62 13.6    0.000    0.000   23.053   23.294
 qs_rho_update_rho_low              110  7.6    0.001    0.001   22.682   23.014
 calculate_rho_elec                 110  8.6    0.030    0.033   22.681   23.014
 ot_new_cg_direction                 55 11.6    0.003    0.057   21.087   21.090
 rs_pw_transfer                     690 11.5    0.010    0.013   18.075   19.428
 make_full_inverse_cholesky           7  9.6    0.000    0.000   18.897   18.958
 density_rs2pw                      110  9.6    0.006    0.007   16.306   17.602
 init_scf_run                         5  5.8    0.000    0.001   15.254   15.255
 scf_env_initial_rho_setup            5  6.8    0.002    0.003   15.254   15.255
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.762   14.999
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.209   14.325
 pw_transfer                       1645 12.4    0.085    0.115   13.202   13.466
 fft_wrap_pw1pw2                   1425 13.5    0.013    0.018   13.058   13.325
 cp_fm_cholesky_invert                7 10.6   13.110   13.125   13.110   13.125
 mp_sum_l                          4764 12.2   11.985   12.744   11.985   12.744
 calculate_dm_sparse                110  9.5    0.000    0.001   11.393   11.538
 sum_up_and_integrate                60 10.3    0.028    0.042   11.313   11.331
 integrate_v_rspace                  60 11.3    0.001    0.003   11.285   11.303
 fft_wrap_pw1pw2_240                915 15.0    1.213    1.304   10.921   11.150
 qs_vxc_create                      110 10.4    0.002    0.004   10.909   10.983
 check_diag                          80 13.5    8.588    8.858   10.544   10.693
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.555   10.638
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.002   10.224   10.240
 calculate_first_density_matrix       1  7.0    0.000    0.003    9.942    9.954
 acc_transpose_blocks             69360 15.2    0.365    0.381    9.396    9.920
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    9.673    9.726
 multiply_cannon_metrocomm1       69360 15.2    0.091    0.097    4.470    9.290
 fft3d_pb                           915 16.0    2.391    2.716    8.956    9.271
 make_m2s                          2890 13.2    0.079    0.087    7.841    8.508
 dbcsr_mm_accdrv_process         154766 15.8    4.077    4.255    7.710    8.506
 make_images                       2890 14.2    0.239    0.259    7.733    8.401
 acc_transpose_blocks_kernels     69360 16.2    0.855    0.903    7.456    7.894
 xc_rho_set_and_dset_create         110 12.4    0.076    0.097    7.554    7.804
 make_full_single_inverse             7  9.6    0.001    0.001    7.742    7.771
 xc_vxc_pw_create                    60 11.3    0.039    0.049    7.363    7.437
 potential_pw2rs                     60 12.3    0.003    0.003    7.197    7.253
 jit_kernel_transpose                 5 15.0    6.601    7.027    6.601    7.027
 xc_pw_derive                       510 13.4    0.006    0.007    6.590    6.659
 rs_pw_transfer_RS2PW_30            110 11.6    1.599    1.685    6.257    6.575
 mp_alltoall_z22v                  2340 17.7    6.044    6.482    6.044    6.482
 mp_sendrecv_dv                  168740 12.6    5.858    6.009    5.858    6.009
 mp_waitany                        7680 13.5    4.584    5.830    4.584    5.830
 mp_alltoall_d11v                  1300 13.8    4.335    5.250    4.335    5.250
 cp_fm_cholesky_decompose            14 10.2    5.214    5.221    5.214    5.221
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=260.893000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.600000, yerr=3.322650
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: e790daffb71be1cee1ff37897efe550b44207090
Summary: empty
Status: OK