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


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 GIT Revision: eb0d6eed04221145363480ad2019c815711cc597


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
#              COSMA 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
#              SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (26.10.2022)
#
# \
   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 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.2
USE_ELPA       := 2022.05.001
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.0.0
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.0
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.3.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.4
HDF5_VER       := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/01
 job id: 43464447
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/02
 job id: 43464449
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/03
 job id: 43464450
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/04
 job id: 43464451
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/05
 job id: 43464452
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/06
 job id: 43464453
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/07
 job id: 43464454
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/08
 job id: 43464455
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/09
 job id: 43464456
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/10
 job id: 43464457
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/11
 job id: 43464458
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/12
 job id: 43464459
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/13
 job id: 43464460
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/14
 job id: 43464462
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/15
 job id: 43464464
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/16
 job id: 43464465
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/17
 job id: 43464466
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/18
 job id: 43464468
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/19
 job id: 43464469
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/20
 job id: 43464470
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/21
 job id: 43464471
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/22
 job id: 43464472
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/23
 job id: 43464473
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/24
 job id: 43464474
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/25
 job id: 43464475
 --- 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/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/26
 job id: 43464476
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          344                      9.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.034  133.425  133.426
 farming_run                          1  2.0  132.922  132.923  133.399  133.402
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.448866E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              228                1113141.
 MP_Allreduce          485                2282278.
 MP_Sync                27
 MP_Alltoall            38                9316958.
 MP_SendRecv            30                 829726.
 MP_ISendRecv          135                 235435.
 MP_Wait               281
 MP_comm_split           8
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.029  115.593  115.593
 qs_energies                          1  2.0    0.000    0.000  115.365  115.368
 mp2_main                             1  3.0    0.000    0.000  113.353  113.356
 mp2_gpw_main                         1  4.0    0.019    0.026  112.435  112.438
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.182   93.663   93.797
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   55.349   55.482
 mp2_eri_3c_integrate_gpw           272  7.0    0.154    0.171   41.654   46.639
 get_2c_integrals                     1  6.0    0.001    0.016   37.618   38.132
 integrate_v_rspace                 273  8.0    0.433    0.448   25.049   29.664
 pw_transfer                       6555 10.6    0.373    0.387   27.475   27.957
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.046   26.092   26.401
 grid_integrate_task_list           273  9.0   20.872   25.918   20.872   25.918
 fft_wrap_pw1pw2_100               2178 12.4    1.262    1.465   23.653   23.977
 compute_2c_integrals                 1  7.0    0.002    0.003   19.799   19.799
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.004   19.075   19.525
 mp2_eri_2c_integrate_gpw             1  9.0    2.355    2.435   19.072   19.523
 rpa_ri_compute_en                    1  5.0    0.011    0.013   18.663   18.734
 cp_fm_cholesky_decompose            12  8.2   17.754   18.276   17.754   18.276
 cholesky_decomp                      1  7.0    0.000    0.000   16.667   17.193
 fft3d_s                           5443 13.4   16.175   16.430   16.198   16.450
 ao_to_mo_and_store_B_mult_1        272  7.0   10.852   15.552   10.852   15.552
 calculate_wavefunction             272  8.0    5.415    5.498   12.529   13.169
 rpa_num_int                          1  6.0    0.001    0.023   10.517   10.518
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.467   10.473
 calc_mat_Q                           8  8.0    0.000    0.000    9.334    9.426
 contract_S_to_Q                      8  9.0    0.000    0.000    8.755    8.845
 calc_potential_gpw                 544  9.5    0.005    0.006    8.306    8.724
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.333    8.608
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.347    8.435
 parallel_gemm_fm_cosma              14 10.1    8.347    8.435    8.347    8.435
 potential_pw2rs                    545 10.0    0.107    0.109    7.745    8.359
 create_integ_mat                     1  6.0    0.021    0.028    7.904    7.905
 collocate_single_gaussian          272 10.0    0.041    0.044    7.563    7.817
 array2fm                             1  7.0    0.000    0.000    6.763    7.222
 pw_scatter_s                      2720 13.7    4.419    4.619    4.419    4.619
 pw_gather_s                       2722 13.2    3.861    4.232    3.861    4.232
 array2fm_buffer_send                 1  8.0    2.916    3.081    2.916    3.081
 pw_poisson_solve                   545 10.5    1.135    1.180    2.225    2.447
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.437878, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2720.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          344                     10.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.030    0.040  396.487  396.488
 farming_run                          1  2.0  395.712  395.716  396.438  396.442
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827141120       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788822       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.224598E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              703                 408373.
 MP_Allreduce         1821                  23730.
 MP_Sync                38
 MP_Alltoall            77               17246853.
 MP_SendRecv          2171                2843495.
 MP_ISendRecv         1739                 144022.
 MP_Wait              2051
 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    0.014    0.049  209.496  209.497
 qs_energies                          1  2.0    0.000    0.000  209.233  209.250
 scf_env_do_scf                       1  3.0    0.000    0.000  106.137  106.138
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  105.183  105.190
 rebuild_ks_matrix                    4  6.0    0.000    0.000  105.182  105.188
 qs_ks_build_kohn_sham_matrix         4  7.0    0.061    0.068  105.182  105.188
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.794  104.797
 integrate_four_center                4  9.0    0.144    0.461  104.793  104.796
 mp2_main                             1  3.0    0.000    0.000  102.778  102.794
 mp2_gpw_main                         1  4.0    0.031    0.043  101.788  101.803
 integrate_four_center_main           4 10.0    0.134    0.581   96.767   99.128
 integrate_four_center_bin          264 11.0   96.633   99.094   96.633   99.094
 init_scf_loop                        1  4.0    0.000    0.000   91.981   91.981
 mp2_ri_gpw_compute_in                1  5.0    0.066    0.086   74.915   75.919
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.003   54.512   55.515
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.162   42.273   47.267
 integrate_v_rspace                  95  8.0    0.398    0.573   28.625   33.457
 pw_transfer                       2240 10.6    0.147    0.173   29.900   30.438
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.021   28.919   29.457
 ao_to_mo_and_store_B_mult_1         91  7.0   10.559   29.162   10.559   29.162
 grid_integrate_task_list            95  9.0   23.900   28.967   23.900   28.967
 mp2_ri_gpw_compute_en                1  5.0    0.055    0.069   26.728   28.355
 fft_wrap_pw1pw2_100                730 12.4    1.269    1.481   26.637   27.092
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.832    1.906   25.058   25.069
 get_2c_integrals                     1  6.0    0.000    0.000   20.271   20.337
 compute_2c_integrals                 1  7.0    0.003    0.004   19.248   19.258
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.008   18.820   19.122
 mp2_eri_2c_integrate_gpw             1  9.0    1.734    1.850   18.818   19.121
 fft3d_s                           1823 13.4   18.430   18.812   18.444   18.825
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.155   14.155
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.558    0.588    8.827   10.135
 calculate_wavefunction              91  8.0    2.030    2.066    9.766   10.001
 local_gemm                         172  8.0    8.269    9.549    8.269    9.549
 potential_pw2rs                    186 10.0    0.033    0.035    8.642    9.231
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.215    8.574
 mp2_ri_gpw_compute_en_comm          22  7.0    0.518    0.544    8.012    8.396
 collocate_single_gaussian           91 10.0    0.018    0.021    7.862    8.078
 calc_potential_gpw                 182  9.5    0.002    0.002    7.898    8.066
 mp2_ri_gpw_compute_en_ener         172  7.0    6.342    6.431    6.342    6.431
 mp_sendrecv_dm3                   2068  8.0    5.998    6.396    5.998    6.396
 mp_sync                             38 10.4    2.709    5.574    2.709    5.574
 pw_gather_s                        912 13.2    4.923    5.446    4.923    5.446
 pw_scatter_s                       910 13.7    3.925    4.229    3.925    4.229
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.782434, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             451.993600E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62385.
 MP_Allreduce        10249                    271.
 MP_Sync               580
 MP_Alltoall          2083                 589496.
 MP_ISendRecv        45220                   5520.
 MP_Wait             60486
 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    0.013    0.032   52.142   52.143
 qs_mol_dyn_low                       1  2.0    0.003    0.003   51.948   51.955
 qs_forces                           11  3.9    0.002    0.002   51.884   51.885
 qs_energies                         11  4.9    0.001    0.001   50.425   50.436
 scf_env_do_scf                      11  5.9    0.000    0.001   44.532   44.533
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   42.357   42.357
 dbcsr_multiply_generic            2286 12.5    0.093    0.098   33.373   33.863
 qs_scf_new_mos                     108  7.5    0.000    0.001   32.015   32.344
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   32.014   32.344
 ot_scf_mini                        108  9.5    0.002    0.002   30.390   30.588
 multiply_cannon                   2286 13.5    0.184    0.191   25.768   27.552
 multiply_cannon_loop              2286 14.5    1.512    1.584   25.011   26.758
 velocity_verlet                     10  3.0    0.001    0.001   25.534   25.534
 ot_mini                            108 10.5    0.001    0.001   19.339   19.632
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.351   16.565
 mp_waitall_1                    267858 16.1    8.712   15.036    8.712   15.036
 multiply_cannon_metrocomm3       54864 15.5    0.067    0.073    5.846   13.055
 multiply_cannon_multrec          54864 15.5    4.210    6.440    7.509   10.884
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.979    8.144
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.978    8.144
 multiply_cannon_sync_h2d         54864 15.5    5.884    7.804    5.884    7.804
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.052    7.207
 mp_sum_l                          7207 12.9    5.449    7.167    5.449    7.167
 qs_ot_get_p                        119 10.4    0.001    0.001    6.414    6.724
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.842    5.963
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.316    5.769
 init_scf_run                        11  5.9    0.000    0.001    4.657    4.657
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.657    4.657
 sum_up_and_integrate               119 10.3    0.012    0.015    4.600    4.607
 integrate_v_rspace                 119 11.3    0.002    0.002    4.587    4.596
 dbcsr_mm_accdrv_process          76910 16.1    1.186    1.820    3.221    4.483
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.297    4.368
 calculate_rho_elec                 119  8.7    0.011    0.016    4.296    4.367
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    3.554    3.621
 multiply_cannon_metrocomm1       54864 15.5    0.052    0.056    1.807    3.399
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.885    3.074
 apply_single                       119 13.6    0.000    0.000    2.885    3.074
 rs_pw_transfer                     974 11.9    0.012    0.013    2.953    3.060
 calculate_dm_sparse                119  9.5    0.000    0.001    2.846    2.998
 ot_diis_step                       108 11.5    0.006    0.006    2.676    2.677
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.662    2.663
 jit_kernel_multiply                 13 15.8    1.971    2.571    1.971    2.571
 density_rs2pw                      119  9.7    0.004    0.004    2.417    2.531
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.514    2.519
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.434    2.502
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.437    2.438
 cp_fm_redistribute_end              50 14.0    2.213    2.416    2.217    2.417
 cp_fm_diag_elpa_base                50 14.0    0.198    2.379    0.199    2.389
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.241    2.243
 init_scf_loop                       11  6.9    0.000    0.000    2.154    2.154
 acc_transpose_blocks             54864 15.5    0.234    0.248    1.747    2.152
 grid_integrate_task_list           119 12.3    2.024    2.122    2.024    2.122
 wfi_extrapolate                     11  7.9    0.001    0.001    2.085    2.085
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.971    2.023
 mp_sum_d                          4125 12.0    1.337    1.974    1.337    1.974
 potential_pw2rs                    119 12.3    0.004    0.004    1.957    1.970
 make_m2s                          4572 13.5    0.053    0.055    1.847    1.902
 pw_transfer                       1439 11.6    0.052    0.056    1.818    1.888
 make_images                       4572 14.5    0.132    0.138    1.766    1.820
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.743    1.814
 fft3d_ps                          1201 14.6    0.354    0.456    1.520    1.582
 mp_alltoall_d11v                  2130 13.8    1.357    1.517    1.357    1.517
 fft_wrap_pw1pw2_140                487 13.2    0.080    0.094    1.350    1.424
 mp_waitany                       12084 13.8    1.277    1.423    1.277    1.423
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.402    1.416
 grid_collocate_task_list           119  9.7    1.289    1.356    1.289    1.356
 dbcsr_dot_sd                      1205 11.9    0.047    0.057    0.745    1.130
 prepare_preconditioner              11  7.9    0.000    0.000    1.037    1.065
 make_preconditioner                 11  8.9    0.000    0.000    1.037    1.065
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.143000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             487.620608E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62664.
 MP_Allreduce        10226                    305.
 MP_Sync               104
 MP_Alltoall          2060                1567453.
 MP_ISendRecv        33558                  37093.
 MP_Wait             40318
 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    0.035    0.074   40.489   40.490
 qs_mol_dyn_low                       1  2.0    0.003    0.003   40.146   40.155
 qs_forces                           11  3.9    0.002    0.003   40.088   40.089
 qs_energies                         11  4.9    0.006    0.023   38.209   38.214
 scf_env_do_scf                      11  5.9    0.001    0.002   32.815   32.816
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.008   30.128   30.129
 dbcsr_multiply_generic            2286 12.5    0.099    0.103   22.054   22.453
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.720   20.967
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.720   20.966
 ot_scf_mini                        108  9.5    0.003    0.003   19.798   19.979
 velocity_verlet                     10  3.0    0.001    0.001   18.776   18.777
 multiply_cannon                   2286 13.5    0.210    0.219   16.656   18.477
 multiply_cannon_loop              2286 14.5    0.899    0.971   15.427   17.111
 ot_mini                            108 10.5    0.001    0.001   12.308   12.557
 mp_waitall_1                    217478 16.2    6.558   11.963    6.558   11.963
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.776    9.953
 multiply_cannon_metrocomm3       27432 15.5    0.067    0.071    4.341    9.679
 multiply_cannon_multrec          27432 15.5    1.960    4.304    5.970    8.699
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.559    7.707
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.022    7.558    7.707
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.565    6.703
 dbcsr_mm_accdrv_process          47894 16.0    3.031    5.385    3.941    5.838
 qs_ot_get_p                        119 10.4    0.001    0.001    4.574    4.819
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.704    4.548
 sum_up_and_integrate               119 10.3    0.030    0.036    4.522    4.541
 integrate_v_rspace                 119 11.3    0.002    0.002    4.492    4.518
 mp_sum_l                          7207 12.9    2.254    4.180    2.254    4.180
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.097    4.159
 apply_single                       119 13.6    0.000    0.000    3.096    4.158
 init_scf_run                        11  5.9    0.000    0.002    4.011    4.013
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.011    4.012
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.819    3.851
 calculate_rho_elec                 119  8.7    0.021    0.024    3.818    3.850
 make_m2s                          4572 13.5    0.052    0.054    2.717    2.984
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.954    2.975
 rs_pw_transfer                     974 11.9    0.010    0.010    2.887    2.968
 make_images                       4572 14.5    0.200    0.237    2.629    2.894
 multiply_cannon_sync_h2d         27432 15.5    2.167    2.798    2.167    2.798
 init_scf_loop                       11  6.9    0.001    0.003    2.662    2.664
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.490    2.491
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.486    2.489
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.390    2.481
 ot_diis_step                       108 11.5    0.010    0.011    2.468    2.469
 potential_pw2rs                    119 12.3    0.006    0.006    2.246    2.276
 density_rs2pw                      119  9.7    0.004    0.004    2.169    2.266
 calculate_dm_sparse                119  9.5    0.000    0.000    2.110    2.187
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.092    2.093
 cp_fm_redistribute_end              50 14.0    1.720    2.063    1.726    2.066
 pw_transfer                       1439 11.6    0.064    0.067    2.014    2.063
 jit_kernel_multiply                 10 16.0    0.858    2.032    0.858    2.032
 cp_fm_diag_elpa_base                50 14.0    0.329    1.993    0.337    2.026
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.001    2.003
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.924    1.974
 grid_integrate_task_list           119 12.3    1.831    1.934    1.831    1.934
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.748    1.788
 prepare_preconditioner              11  7.9    0.000    0.000    1.721    1.747
 make_preconditioner                 11  8.9    0.000    0.002    1.721    1.747
 make_images_data                  4572 15.5    0.045    0.051    1.225    1.683
 fft3d_ps                          1201 14.6    0.497    0.549    1.632    1.675
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.606    1.660
 hybrid_alltoall_any               4725 16.4    0.051    0.111    1.065    1.570
 fft_wrap_pw1pw2_140                487 13.2    0.075    0.084    1.466    1.514
 acc_transpose_blocks             27432 15.5    0.109    0.115    1.206    1.507
 wfi_extrapolate                     11  7.9    0.001    0.001    1.469    1.469
 mp_allgather_i34                  2286 14.5    0.671    1.460    0.671    1.460
 mp_alltoall_d11v                  2130 13.8    1.269    1.450    1.269    1.450
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.299    1.309
 grid_collocate_task_list           119  9.7    1.240    1.305    1.240    1.305
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.190    1.239
 mp_sum_d                          4125 12.0    0.667    1.140    0.667    1.140
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.051    1.065
 mp_alltoall_z22v                  1201 16.6    0.886    0.986    0.886    0.986
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    0.961    0.963
 make_images_sizes                 4572 15.5    0.005    0.005    0.670    0.943
 mp_alltoall_i44                   4572 16.5    0.665    0.938    0.665    0.938
 acc_transpose_blocks_kernels     27432 16.5    0.182    0.270    0.674    0.892
 rs_pw_transfer_PW2RS_50            119 14.3    0.589    0.607    0.838    0.878
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.490000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.727273, yerr=1.542778
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             521.523200E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62660.
 MP_Allreduce        10225                    303.
 MP_Sync               104
 MP_Alltoall          1821                1607811.
 MP_ISendRecv        22134                  57667.
 MP_Wait             33054
 MP_comm_split          50
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.028   33.798   33.798
 qs_mol_dyn_low                       1  2.0    0.003    0.003   33.501   33.509
 qs_forces                           11  3.9    0.002    0.003   33.431   33.434
 qs_energies                         11  4.9    0.001    0.001   31.829   31.834
 scf_env_do_scf                      11  5.9    0.000    0.001   26.703   26.703
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   23.832   23.833
 dbcsr_multiply_generic            2286 12.5    0.094    0.097   17.227   17.337
 velocity_verlet                     10  3.0    0.001    0.001   16.139   16.141
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.431   15.451
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.431   15.451
 ot_scf_mini                        108  9.5    0.002    0.002   14.700   14.717
 multiply_cannon                   2286 13.5    0.198    0.207   13.574   14.270
 multiply_cannon_loop              2286 14.5    0.634    0.665   12.721   13.448
 ot_mini                            108 10.5    0.001    0.001    9.096    9.106
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.569    7.586
 multiply_cannon_multrec          18288 15.5    1.957    2.921    7.164    7.431
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.626    6.656
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.625    6.655
 dbcsr_mm_accdrv_process          38222 16.0    4.229    5.662    5.124    5.952
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.869    5.894
 sum_up_and_integrate               119 10.3    0.031    0.035    4.224    4.230
 mp_waitall_1                    169478 16.3    3.330    4.214    3.330    4.214
 integrate_v_rspace                 119 11.3    0.002    0.003    4.192    4.198
 init_scf_run                        11  5.9    0.000    0.001    3.925    3.925
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.924    3.924
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.803    3.440
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.435    3.439
 calculate_rho_elec                 119  8.7    0.030    0.031    3.434    3.439
 qs_ot_get_p                        119 10.4    0.001    0.001    3.359    3.384
 init_scf_loop                       11  6.9    0.000    0.000    2.851    2.852
 rs_pw_transfer                     974 11.9    0.009    0.010    2.599    2.723
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.632    2.633
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.057    2.373
 apply_single                       119 13.6    0.000    0.000    2.057    2.372
 multiply_cannon_metrocomm3       18288 15.5    0.044    0.045    1.507    2.292
 density_rs2pw                      119  9.7    0.004    0.004    2.031    2.153
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.145    2.151
 make_m2s                          4572 13.5    0.044    0.045    1.986    2.146
 make_images                       4572 14.5    0.191    0.202    1.903    2.060
 prepare_preconditioner              11  7.9    0.000    0.000    2.023    2.026
 make_preconditioner                 11  8.9    0.000    0.000    2.023    2.026
 potential_pw2rs                    119 12.3    0.007    0.008    1.990    2.004
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.982    1.984
 calculate_dm_sparse                119  9.5    0.000    0.000    1.955    1.967
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.864    1.951
 grid_integrate_task_list           119 12.3    1.795    1.892    1.795    1.892
 pw_transfer                       1439 11.6    0.064    0.067    1.860    1.868
 jit_kernel_multiply                  8 16.0    0.843    1.863    0.843    1.863
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.859    1.860
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.781    1.806
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.768    1.777
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.706    1.714
 multiply_cannon_sync_h2d         18288 15.5    1.388    1.627    1.388    1.627
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.604    1.606
 cp_fm_redistribute_end              50 14.0    1.192    1.584    1.193    1.586
 mp_sum_l                          7207 12.9    1.283    1.579    1.283    1.579
 cp_fm_diag_elpa_base                50 14.0    0.374    1.519    0.390    1.559
 ot_diis_step                       108 11.5    0.011    0.011    1.497    1.497
 fft3d_ps                          1201 14.6    0.505    0.521    1.454    1.464
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.325    1.330
 acc_transpose_blocks             18288 15.5    0.075    0.077    1.291    1.328
 fft_wrap_pw1pw2_140                487 13.2    0.086    0.089    1.297    1.305
 grid_collocate_task_list           119  9.7    1.205    1.275    1.205    1.275
 wfi_extrapolate                     11  7.9    0.001    0.001    1.246    1.246
 make_images_data                  4572 15.5    0.045    0.049    0.888    1.067
 hybrid_alltoall_any               4725 16.4    0.055    0.111    0.761    0.965
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.933    0.958
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.944    0.947
 cp_fm_cholesky_invert               11 10.9    0.894    0.900    0.894    0.900
 acc_transpose_blocks_kernels     18288 16.5    0.209    0.221    0.852    0.874
 mp_alltoall_d11v                  2130 13.8    0.749    0.860    0.749    0.860
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.827    0.833
 mp_alltoall_z22v                  1201 16.6    0.774    0.831    0.774    0.831
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.649    0.747
 mp_waitany                        9880 13.7    0.566    0.693    0.566    0.693
 mp_allgather_i34                  2286 14.5    0.313    0.679    0.313    0.679
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.798000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.636364, yerr=1.493789
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             545.873920E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62659.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                2412273.
 MP_ISendRecv        16422                  74133.
 MP_Wait             24482
 MP_comm_split          50
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.038    0.083   36.392   36.393
 qs_mol_dyn_low                       1  2.0    0.003    0.004   36.076   36.083
 qs_forces                           11  3.9    0.002    0.002   35.540   35.540
 qs_energies                         11  4.9    0.002    0.007   33.801   33.808
 scf_env_do_scf                      11  5.9    0.001    0.002   28.651   28.653
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   24.970   24.973
 velocity_verlet                     10  3.0    0.001    0.001   18.912   18.934
 dbcsr_multiply_generic            2286 12.5    0.100    0.104   18.554   18.668
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.586   16.641
 qs_scf_loop_do_ot                  108  8.5    0.001    0.002   16.586   16.641
 ot_scf_mini                        108  9.5    0.003    0.003   15.624   15.675
 multiply_cannon                   2286 13.5    0.230    0.270   14.588   15.048
 multiply_cannon_loop              2286 14.5    0.939    0.970   13.547   13.942
 ot_mini                            108 10.5    0.001    0.001    9.604    9.664
 multiply_cannon_multrec          27432 15.5    2.337    3.081    8.584    8.999
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.772    7.825
 dbcsr_mm_accdrv_process          47916 15.9    5.196    6.914    6.152    7.334
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.611    6.664
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.611    6.664
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.855    5.903
 sum_up_and_integrate               119 10.3    0.035    0.037    3.860    3.871
 integrate_v_rspace                 119 11.3    0.002    0.003    3.825    3.836
 init_scf_run                        11  5.9    0.000    0.002    3.746    3.747
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.746    3.747
 init_scf_loop                       11  6.9    0.001    0.002    3.659    3.663
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.464    3.500
 calculate_rho_elec                 119  8.7    0.040    0.046    3.463    3.499
 qs_ot_get_p                        119 10.4    0.001    0.002    3.321    3.384
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.858    3.310
 mp_waitall_1                    145218 16.4    2.500    3.001    2.500    3.001
 prepare_preconditioner              11  7.9    0.000    0.000    2.764    2.773
 make_preconditioner                 11  8.9    0.000    0.001    2.764    2.773
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.349    2.690
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.104    2.545
 apply_single                       119 13.6    0.000    0.000    2.104    2.545
 make_m2s                          4572 13.5    0.054    0.056    2.406    2.505
 make_images                       4572 14.5    0.273    0.332    2.298    2.395
 rs_pw_transfer                     974 11.9    0.009    0.009    2.240    2.347
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.291    2.293
 calculate_dm_sparse                119  9.5    0.000    0.000    2.083    2.142
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.000    2.027
 density_rs2pw                      119  9.7    0.003    0.004    1.932    2.027
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    1.970    1.981
 grid_integrate_task_list           119 12.3    1.818    1.897    1.818    1.897
 pw_transfer                       1439 11.6    0.064    0.067    1.816    1.852
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.841    1.843
 jit_kernel_multiply                 10 15.9    0.896    1.823    0.896    1.823
 ot_diis_step                       108 11.5    0.012    0.012    1.788    1.788
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.725    1.764
 mp_sum_l                          7207 12.9    1.153    1.754    1.153    1.754
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.651    1.663
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.645    1.645
 potential_pw2rs                    119 12.3    0.008    0.009    1.632    1.639
 acc_transpose_blocks             27432 15.5    0.111    0.114    1.470    1.507
 fft3d_ps                          1201 14.6    0.533    0.585    1.406    1.433
 fft_wrap_pw1pw2_140                487 13.2    0.084    0.092    1.379    1.419
 wfi_extrapolate                     11  7.9    0.001    0.001    1.405    1.405
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.395    1.396
 cp_fm_redistribute_end              50 14.0    0.917    1.369    0.919    1.370
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.800    1.359
 cp_fm_diag_elpa_base                50 14.0    0.429    1.307    0.449    1.349
 grid_collocate_task_list           119  9.7    1.220    1.334    1.220    1.334
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.002    1.242    1.251
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.165    1.181
 cp_fm_upper_to_full                 72 13.5    0.822    1.146    0.822    1.146
 dbcsr_complete_redistribute        329 12.2    0.118    0.149    0.849    1.134
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.121    1.122
 make_images_data                  4572 15.5    0.045    0.048    0.969    1.104
 multiply_cannon_sync_h2d         27432 15.5    0.984    1.046    0.984    1.046
 hybrid_alltoall_any               4725 16.4    0.061    0.150    0.830    1.015
 mp_alltoall_d11v                  2130 13.8    0.860    1.003    0.860    1.003
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.615    0.893
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.792    0.869
 acc_transpose_blocks_kernels     27432 16.5    0.268    0.276    0.846    0.868
 cp_fm_cholesky_invert               11 10.9    0.848    0.852    0.848    0.852
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.847    0.852
 mp_alltoall_z22v                  1201 16.6    0.756    0.786    0.756    0.786
 mp_alltoall_i22                    627 13.8    0.456    0.769    0.456    0.769
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.393000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=518.909091, yerr=3.315379
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             602.320896E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62658.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                3682667.
 MP_ISendRecv        10710                  94533.
 MP_Wait             16690
 MP_comm_split          50
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.029   29.112   29.113
 qs_mol_dyn_low                       1  2.0    0.003    0.003   28.844   28.852
 qs_forces                           11  3.9    0.002    0.002   28.753   28.753
 qs_energies                         11  4.9    0.001    0.001   27.049   27.052
 scf_env_do_scf                      11  5.9    0.000    0.001   22.084   22.084
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   19.408   19.408
 velocity_verlet                     10  3.0    0.001    0.001   14.994   14.999
 dbcsr_multiply_generic            2286 12.5    0.092    0.094   12.761   12.832
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.576   11.603
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.576   11.603
 ot_scf_mini                        108  9.5    0.002    0.002   10.869   10.894
 multiply_cannon                   2286 13.5    0.229    0.238    9.951   10.487
 multiply_cannon_loop              2286 14.5    0.329    0.342    8.974    9.164
 multiply_cannon_multrec           9144 15.5    1.631    1.879    5.940    6.146
 ot_mini                            108 10.5    0.001    0.001    6.079    6.108
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.948    5.972
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.948    5.971
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.314    5.335
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.754    4.779
 dbcsr_mm_accdrv_process          12550 15.8    3.209    4.224    4.208    4.286
 sum_up_and_integrate               119 10.3    0.038    0.042    3.677    3.683
 integrate_v_rspace                 119 11.3    0.003    0.003    3.639    3.646
 init_scf_run                        11  5.9    0.000    0.001    3.515    3.515
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.515    3.515
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.371    3.377
 calculate_rho_elec                 119  8.7    0.059    0.061    3.371    3.377
 qs_ot_get_p                        119 10.4    0.001    0.001    2.935    2.972
 init_scf_loop                       11  6.9    0.000    0.000    2.654    2.656
 mp_waitall_1                    121218 16.5    2.053    2.544    2.053    2.544
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.305    2.306
 make_m2s                          4572 13.5    0.034    0.035    1.915    2.047
 rs_pw_transfer                     974 11.9    0.008    0.008    1.875    1.992
 make_images                       4572 14.5    0.268    0.301    1.827    1.957
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.934    1.937
 prepare_preconditioner              11  7.9    0.000    0.000    1.903    1.907
 make_preconditioner                 11  8.9    0.000    0.000    1.903    1.907
 grid_integrate_task_list           119 12.3    1.846    1.903    1.846    1.903
 density_rs2pw                      119  9.7    0.003    0.003    1.768    1.879
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.788    1.816
 calculate_dm_sparse                119  9.5    0.000    0.000    1.779    1.799
 pw_transfer                       1439 11.6    0.064    0.066    1.774    1.782
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.737    1.737
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.700    1.713
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.683    1.692
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.690    1.692
 jit_kernel_multiply                  8 15.7    0.960    1.563    0.960    1.563
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.507    1.515
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.455    1.456
 potential_pw2rs                    119 12.3    0.010    0.010    1.449    1.453
 cp_fm_redistribute_end              50 14.0    0.720    1.428    0.721    1.429
 cp_fm_diag_elpa_base                50 14.0    0.661    1.355    0.706    1.413
 fft3d_ps                          1201 14.6    0.538    0.551    1.349    1.360
 fft_wrap_pw1pw2_140                487 13.2    0.082    0.087    1.343    1.353
 grid_collocate_task_list           119  9.7    1.273    1.344    1.273    1.344
 ot_diis_step                       108 11.5    0.012    0.013    1.307    1.307
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.216    1.231
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.222    1.223
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.174    1.199
 apply_single                       119 13.6    0.000    0.000    1.174    1.199
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.170    1.176
 wfi_extrapolate                     11  7.9    0.001    0.001    1.160    1.160
 hybrid_alltoall_any               4725 16.4    0.062    0.175    0.829    1.073
 make_images_data                  4572 15.5    0.039    0.042    0.894    1.072
 cp_fm_cholesky_invert               11 10.9    0.967    0.970    0.967    0.970
 acc_transpose_blocks              9144 15.5    0.038    0.040    0.960    0.968
 mp_alltoall_d11v                  2130 13.8    0.847    0.926    0.847    0.926
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.869    0.918
 multiply_cannon_sync_h2d          9144 15.5    0.716    0.809    0.716    0.809
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.774    0.782
 mp_allgather_i34                  2286 14.5    0.313    0.762    0.313    0.762
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.758    0.760
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.680    0.731
 acc_transpose_blocks_kernels      9144 16.5    0.116    0.119    0.721    0.724
 mp_alltoall_z22v                  1201 16.6    0.684    0.723    0.684    0.723
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.368    0.716
 dbcsr_complete_redistribute        329 12.2    0.162    0.171    0.583    0.611
 jit_kernel_transpose                 5 15.6    0.605    0.607    0.605    0.607
 mp_sum_l                          7207 12.9    0.471    0.599    0.471    0.599
 mp_waitany                        5200 13.7    0.485    0.592    0.485    0.592
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.113000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.727273, yerr=4.937627
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             753.242112E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63729.
 MP_Allreduce        10074                    433.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_ISendRecv         4998                 189067.
 MP_Wait              8898
 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    0.017    0.037   41.122   41.122
 qs_mol_dyn_low                       1  2.0    0.003    0.003   40.911   40.919
 qs_forces                           11  3.9    0.002    0.002   40.853   40.854
 qs_energies                         11  4.9    0.001    0.001   38.897   38.902
 scf_env_do_scf                      11  5.9    0.001    0.001   33.217   33.217
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   25.128   25.129
 velocity_verlet                     10  3.0    0.001    0.001   23.350   23.355
 dbcsr_multiply_generic            2286 12.5    0.099    0.101   17.571   17.752
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.059   16.154
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.058   16.154
 ot_scf_mini                        108  9.5    0.002    0.002   14.963   15.062
 multiply_cannon                   2286 13.5    0.303    0.310   13.548   14.525
 multiply_cannon_loop              2286 14.5    0.342    0.347   12.252   13.152
 ot_mini                            108 10.5    0.001    0.001    8.912    9.029
 multiply_cannon_multrec           9144 15.5    3.349    4.795    8.504    8.590
 init_scf_loop                       11  6.9    0.000    0.000    8.060    8.062
 prepare_preconditioner              11  7.9    0.000    0.000    7.121    7.135
 make_preconditioner                 11  8.9    0.000    0.000    7.121    7.135
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.930    7.078
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    6.930    7.077
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.629    7.010
 qs_ot_get_derivative               108 11.5    0.001    0.001    6.870    6.969
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.280    6.414
 dbcsr_mm_accdrv_process          12550 15.8    3.956    5.583    5.032    6.328
 cp_fm_upper_to_full                 72 14.2    3.230    4.661    3.230    4.661
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.784    3.790
 calculate_rho_elec                 119  8.7    0.118    0.121    3.783    3.789
 sum_up_and_integrate               119 10.3    0.064    0.065    3.736    3.742
 integrate_v_rspace                 119 11.3    0.003    0.003    3.672    3.678
 init_scf_run                        11  5.9    0.000    0.001    3.633    3.633
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.633    3.633
 mp_waitall_1                     97218 16.6    2.692    3.608    2.692    3.608
 qs_ot_get_p                        119 10.4    0.001    0.001    3.286    3.426
 dbcsr_complete_redistribute        329 12.2    0.289    0.295    2.090    2.957
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.476    2.919
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.744    2.614
 make_m2s                          4572 13.5    0.038    0.038    2.400    2.606
 make_images                       4572 14.5    0.351    0.381    2.280    2.486
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.213    2.468
 apply_single                       119 13.6    0.000    0.000    2.213    2.468
 mp_alltoall_i22                    627 13.8    1.528    2.367    1.528    2.367
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.486    2.345
 calculate_dm_sparse                119  9.5    0.000    0.000    2.159    2.179
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.172    2.174
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    1.311    2.167
 pw_transfer                       1439 11.6    0.066    0.067    2.097    2.100
 grid_integrate_task_list           119 12.3    2.027    2.037    2.027    2.037
 ot_diis_step                       108 11.5    0.014    0.014    2.012    2.013
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.009    2.011
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.001    2.004
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.936    1.937
 density_rs2pw                      119  9.7    0.003    0.004    1.854    1.864
 mp_sum_l                          7207 12.9    1.088    1.824    1.088    1.824
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.735    1.786
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.767    1.768
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.731    1.732
 jit_kernel_multiply                 10 15.4    1.049    1.719    1.049    1.719
 fft_wrap_pw1pw2_140                487 13.2    0.087    0.089    1.656    1.660
 fft3d_ps                          1201 14.6    0.566    0.577    1.635    1.639
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.596    1.624
 cp_fm_cholesky_invert               11 10.9    1.587    1.590    1.587    1.590
 hybrid_alltoall_any               4725 16.4    0.086    0.148    1.220    1.509
 rs_pw_transfer                     974 11.9    0.009    0.009    1.467    1.496
 grid_collocate_task_list           119  9.7    1.464    1.475    1.464    1.475
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.423    1.424
 make_images_data                  4572 15.5    0.042    0.046    1.167    1.422
 cp_fm_diag_elpa_base                50 14.0    1.274    1.325    1.421    1.421
 wfi_extrapolate                     11  7.9    0.001    0.001    1.401    1.401
 mp_alltoall_d11v                  2130 13.8    1.232    1.249    1.232    1.249
 potential_pw2rs                    119 12.3    0.014    0.014    1.243    1.245
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.215    1.225
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.160    1.182
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.103    1.120
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.988    1.053
 multiply_cannon_sync_h2d          9144 15.5    1.044    1.048    1.044    1.048
 qs_create_task_list                 11  7.9    0.001    0.001    0.945    0.958
 generate_qs_task_list               11  8.9    0.374    0.394    0.945    0.957
 mp_alltoall_z22v                  1201 16.6    0.933    0.956    0.933    0.956
 acc_transpose_blocks              9144 15.5    0.038    0.039    0.898    0.902
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.863    0.877
 copy_dbcsr_to_fm                   153 11.3    0.002    0.002    0.818    0.864
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.122000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=704.454545, yerr=16.030446
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             502.681600E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65372.
 MP_Allreduce         9840                    486.
 MP_Sync               100
 MP_Alltoall          1938                1711591.
 MP_ISendRecv        41800                   9096.
 MP_Wait             58168
 MP_comm_split          48
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.037    0.067   84.988   85.003
 qs_mol_dyn_low                       1  2.0    0.005    0.012   84.587   84.597
 qs_forces                           11  3.9    0.002    0.003   84.507   84.509
 qs_energies                         11  4.9    0.001    0.006   81.633   81.650
 scf_env_do_scf                      11  5.9    0.002    0.004   72.690   72.692
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   66.773   66.774
 dbcsr_multiply_generic            2055 12.4    0.104    0.109   53.043   53.353
 qs_scf_new_mos                      99  7.5    0.000    0.001   49.281   49.382
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   49.281   49.381
 ot_scf_mini                         99  9.5    0.002    0.003   46.807   46.870
 multiply_cannon                   2055 13.4    0.178    0.187   42.855   43.905
 velocity_verlet                     10  3.0    0.001    0.001   43.510   43.511
 multiply_cannon_loop              2055 14.4    1.566    1.599   41.778   42.700
 ot_mini                             99 10.5    0.001    0.001   28.448   28.507
 qs_ot_get_derivative                99 11.5    0.001    0.002   21.521   21.588
 multiply_cannon_multrec          49320 15.4   12.101   12.858   17.129   17.858
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.807   14.917
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.018   14.807   14.916
 mp_waitall_1                    241148 16.1   12.473   13.781   12.473   13.781
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.008   13.098
 multiply_cannon_sync_h2d         49320 15.4    9.843   10.372    9.843   10.372
 qs_ot_get_p                        110 10.4    0.001    0.002    9.742    9.838
 multiply_cannon_metrocomm3       49320 15.4    0.079    0.083    7.056    8.107
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.536    8.098
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.211    7.687
 apply_single                       110 13.6    0.000    0.000    7.211    7.687
 sum_up_and_integrate               110 10.3    0.037    0.044    7.272    7.287
 integrate_v_rspace                 110 11.3    0.003    0.003    7.235    7.259
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.803    6.857
 init_scf_run                        11  5.9    0.000    0.002    6.830    6.831
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.830    6.831
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.502    6.628
 calculate_rho_elec                 110  8.6    0.020    0.024    6.501    6.627
 ot_diis_step                        99 11.5    0.005    0.006    6.624    6.625
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.272    6.302
 mp_sum_l                          6514 12.8    5.455    6.222    5.455    6.222
 init_scf_loop                       11  6.9    0.001    0.004    5.889    5.890
 dbcsr_mm_accdrv_process          87628 16.1    2.067    2.194    4.907    5.233
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.229    5.229
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.699    4.700
 cp_fm_redistribute_end              48 14.0    4.090    4.671    4.095    4.673
 cp_fm_diag_elpa_base                48 14.0    0.571    4.577    0.575    4.603
 make_m2s                          4110 13.4    0.060    0.065    4.294    4.394
 make_images                       4110 14.4    0.177    0.193    4.199    4.301
 rs_pw_transfer                     902 11.9    0.012    0.013    4.091    4.277
 wfi_extrapolate                     11  7.9    0.001    0.001    4.126    4.126
 calculate_dm_sparse                110  9.5    0.000    0.001    3.839    3.920
 multiply_cannon_metrocomm1       49320 15.4    0.058    0.062    2.907    3.876
 density_rs2pw                      110  9.6    0.004    0.004    3.552    3.716
 prepare_preconditioner              11  7.9    0.000    0.000    3.655    3.676
 make_preconditioner                 11  8.9    0.000    0.002    3.655    3.676
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    3.548    3.553
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.434    3.498
 grid_integrate_task_list           110 12.3    3.238    3.413    3.238    3.413
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.350    3.399
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.202    3.258
 pw_transfer                       1331 11.6    0.055    0.068    3.109    3.188
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    3.021    3.101
 potential_pw2rs                    110 12.3    0.006    0.007    2.820    2.846
 fft3d_ps                          1111 14.6    0.750    0.837    2.556    2.635
 calculate_first_density_matrix       1  7.0    0.001    0.002    2.616    2.620
 mp_alltoall_d11v                  2046 13.8    2.269    2.610    2.269    2.610
 jit_kernel_multiply                 13 15.9    2.555    2.594    2.555    2.594
 fft_wrap_pw1pw2_140                451 13.1    0.170    0.189    2.515    2.593
 acc_transpose_blocks             49320 15.4    0.227    0.235    2.198    2.282
 grid_collocate_task_list           110  9.6    2.088    2.233    2.088    2.233
 mp_waitany                       14300 13.8    1.915    2.134    1.915    2.134
 make_images_data                  4110 15.4    0.044    0.047    1.936    2.084
 mp_sum_d                          3879 11.9    1.595    2.084    1.595    2.084
 cp_fm_cholesky_invert               11 10.9    2.006    2.010    2.006    2.010
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.943    1.959
 hybrid_alltoall_any               4261 16.3    0.083    0.479    1.674    1.911
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.003000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.363636, yerr=2.603240
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             589.987840E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65587.
 MP_Allreduce         9839                    562.
 MP_Sync               100
 MP_Alltoall          1717                2742099.
 MP_ISendRecv        20680                  26400.
 MP_Wait             32692
 MP_comm_split          48
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.048   70.721   70.722
 qs_mol_dyn_low                       1  2.0    0.003    0.004   70.393   70.403
 qs_forces                           11  3.9    0.002    0.003   70.328   70.330
 qs_energies                         11  4.9    0.001    0.001   67.020   67.025
 scf_env_do_scf                      11  5.9    0.000    0.001   58.089   58.093
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   49.988   49.989
 dbcsr_multiply_generic            2055 12.4    0.112    0.118   38.415   38.688
 velocity_verlet                     10  3.0    0.001    0.001   37.232   37.233
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.722   33.850
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.722   33.849
 multiply_cannon                   2055 13.4    0.222    0.246   31.371   32.718
 ot_scf_mini                         99  9.5    0.003    0.003   32.016   32.131
 multiply_cannon_loop              2055 14.4    0.923    0.952   30.049   31.187
 ot_mini                             99 10.5    0.001    0.001   18.747   18.882
 multiply_cannon_multrec          24660 15.4    7.551    9.129   13.977   15.475
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.792   13.957
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.791   13.956
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.858   12.984
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.173   12.320
 mp_waitall_1                    186928 16.3    8.456   11.367    8.456   11.367
 multiply_cannon_metrocomm3       24660 15.4    0.068    0.069    5.458    8.447
 init_scf_loop                       11  6.9    0.000    0.000    8.063    8.064
 multiply_cannon_sync_h2d         24660 15.4    6.862    7.691    6.862    7.691
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.542    7.234
 apply_single                       110 13.6    0.000    0.001    6.542    7.234
 qs_ot_get_p                        110 10.4    0.001    0.001    6.594    6.728
 sum_up_and_integrate               110 10.3    0.055    0.058    6.698    6.708
 integrate_v_rspace                 110 11.3    0.002    0.002    6.642    6.655
 dbcsr_mm_accdrv_process          52282 16.1    4.826    5.683    6.269    6.580
 init_scf_run                        11  5.9    0.000    0.002    6.536    6.536
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.536    6.536
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.041    6.054
 calculate_rho_elec                 110  8.6    0.039    0.047    6.040    6.053
 prepare_preconditioner              11  7.9    0.000    0.000    6.022    6.038
 make_preconditioner                 11  8.9    0.000    0.000    6.022    6.038
 ot_diis_step                        99 11.5    0.010    0.010    5.826    5.827
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.591    5.747
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.793    5.485
 make_m2s                          4110 13.4    0.056    0.059    4.389    4.845
 make_images                       4110 14.4    0.401    0.444    4.283    4.736
 qs_ot_p2m_diag                      48 11.0    0.028    0.044    4.574    4.594
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.132    4.133
 wfi_extrapolate                     11  7.9    0.001    0.001    3.631    3.631
 pw_transfer                       1331 11.6    0.066    0.071    3.483    3.629
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.549    3.551
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.377    3.524
 cp_fm_redistribute_end              48 14.0    2.644    3.518    2.646    3.518
 cp_fm_diag_elpa_base                48 14.0    0.832    3.383    0.867    3.472
 density_rs2pw                      110  9.6    0.004    0.004    3.290    3.453
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.374    3.444
 grid_integrate_task_list           110 12.3    3.149    3.358    3.149    3.358
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.345    3.348
 rs_pw_transfer                     902 11.9    0.012    0.013    3.177    3.340
 calculate_dm_sparse                110  9.5    0.001    0.001    3.244    3.280
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.957    3.008
 make_images_data                  4110 15.4    0.047    0.051    2.461    2.940
 fft_wrap_pw1pw2_140                451 13.1    0.199    0.216    2.751    2.900
 cp_fm_cholesky_invert               11 10.9    2.874    2.883    2.874    2.883
 fft3d_ps                          1111 14.6    1.074    1.274    2.735    2.871
 mp_sum_l                          6514 12.8    2.051    2.852    2.051    2.852
 hybrid_alltoall_any               4261 16.3    0.103    0.445    2.171    2.833
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.818    2.821
 jit_kernel_multiply                 13 16.3    1.093    2.722    1.093    2.722
 potential_pw2rs                    110 12.3    0.008    0.009    2.531    2.556
 grid_collocate_task_list           110  9.6    2.121    2.287    2.121    2.287
 mp_alltoall_d11v                  2046 13.8    1.931    2.226    1.931    2.226
 multiply_cannon_metrocomm4       22605 15.4    0.074    0.079    0.827    2.173
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    2.022    2.047
 mp_irecv_dv                      57340 16.2    0.703    1.956    0.703    1.956
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    1.859    1.861
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.785    1.799
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.775    1.789
 mp_allgather_i34                  2055 14.4    0.650    1.706    0.650    1.706
 acc_transpose_blocks             24660 15.4    0.110    0.112    1.537    1.559
 dbcsr_complete_redistribute        325 12.2    0.242    0.300    1.237    1.506
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.368    1.473
 mp_alltoall_z22v                  1111 16.6    1.390    1.470    1.390    1.470
 cp_fm_cholesky_decompose            22 10.9    1.453    1.459    1.453    1.459
 mp_sum_d                          3879 11.9    0.989    1.433    0.989    1.433
 mp_waitany                       10164 13.8    1.221    1.416    1.221    1.416
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.722000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.181818, yerr=7.767276
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             659.845120E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65578.
 MP_Allreduce         9838                    559.
 MP_Sync               100
 MP_Alltoall          1496                4511006.
 MP_ISendRecv        13640                  27424.
 MP_Wait             32318
 MP_comm_split          48
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.033   62.688   62.689
 qs_mol_dyn_low                       1  2.0    0.003    0.003   62.363   62.383
 qs_forces                           11  3.9    0.002    0.002   62.296   62.297
 qs_energies                         11  4.9    0.002    0.008   59.031   59.036
 scf_env_do_scf                      11  5.9    0.001    0.001   50.881   50.881
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.667   41.667
 velocity_verlet                     10  3.0    0.001    0.001   34.130   34.132
 dbcsr_multiply_generic            2055 12.4    0.108    0.110   29.662   30.064
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.311   26.419
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.311   26.418
 ot_scf_mini                         99  9.5    0.002    0.003   25.044   25.176
 multiply_cannon                   2055 13.4    0.212    0.234   22.638   24.057
 multiply_cannon_loop              2055 14.4    0.616    0.637   21.283   22.838
 ot_mini                             99 10.5    0.001    0.001   14.439   14.582
 rebuild_ks_matrix                  110  8.3    0.000    0.001   12.563   12.767
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.015   12.563   12.767
 mp_waitall_1                    146766 16.3    8.343   11.331    8.343   11.331
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.083   11.266
 multiply_cannon_multrec          16440 15.4    3.721    4.819    9.438   10.453
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.839    9.973
 init_scf_loop                       11  6.9    0.001    0.004    9.168    9.168
 multiply_cannon_metrocomm3       16440 15.4    0.043    0.045    4.883    8.019
 prepare_preconditioner              11  7.9    0.000    0.000    7.330    7.364
 make_preconditioner                 11  8.9    0.000    0.002    7.330    7.364
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.649    6.994
 sum_up_and_integrate               110 10.3    0.061    0.062    6.705    6.720
 integrate_v_rspace                 110 11.3    0.002    0.003    6.644    6.658
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.099    6.117
 calculate_rho_elec                 110  8.6    0.058    0.058    6.098    6.116
 qs_ot_get_p                        110 10.4    0.001    0.001    5.615    5.793
 dbcsr_mm_accdrv_process          34862 16.1    4.498    4.884    5.574    5.691
 init_scf_run                        11  5.9    0.000    0.002    5.669    5.669
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.669    5.669
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.073    5.559
 apply_single                       110 13.6    0.000    0.000    5.073    5.558
 make_m2s                          4110 13.4    0.050    0.052    4.550    4.904
 make_images                       4110 14.4    0.393    0.512    4.438    4.791
 ot_diis_step                        99 11.5    0.010    0.011    4.560    4.560
 multiply_cannon_sync_h2d         16440 15.4    3.668    4.091    3.668    4.091
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.319    3.995
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.807    3.814
 density_rs2pw                      110  9.6    0.004    0.004    3.288    3.500
 pw_transfer                       1331 11.6    0.066    0.071    3.460    3.482
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.439    3.440
 grid_integrate_task_list           110 12.3    3.231    3.378    3.231    3.378
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.353    3.376
 rs_pw_transfer                     902 11.9    0.010    0.011    3.133    3.344
 wfi_extrapolate                     11  7.9    0.001    0.001    3.137    3.137
 make_images_data                  4110 15.4    0.043    0.047    2.618    3.099
 cp_fm_cholesky_invert               11 10.9    3.005    3.011    3.005    3.011
 hybrid_alltoall_any               4261 16.3    0.105    0.375    2.332    2.998
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.871    2.873
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.832    2.835
 cp_fm_redistribute_end              48 14.0    1.760    2.804    1.762    2.805
 fft_wrap_pw1pw2_140                451 13.1    0.208    0.212    2.773    2.800
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.718    2.791
 cp_fm_diag_elpa_base                48 14.0    0.978    2.659    1.036    2.767
 fft3d_ps                          1111 14.6    1.069    1.086    2.667    2.683
 mp_sum_l                          6514 12.8    1.860    2.660    1.860    2.660
 calculate_dm_sparse                110  9.5    0.001    0.001    2.596    2.628
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.487    2.550
 multiply_cannon_metrocomm4       14385 15.4    0.044    0.049    0.916    2.548
 mp_alltoall_d11v                  2046 13.8    2.047    2.460    2.047    2.460
 potential_pw2rs                    110 12.3    0.011    0.011    2.446    2.459
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.444    2.446
 mp_irecv_dv                      48980 15.7    0.847    2.424    0.847    2.424
 grid_collocate_task_list           110  9.6    2.176    2.327    2.176    2.327
 dbcsr_complete_redistribute        325 12.2    0.317    0.350    1.607    2.071
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.975    1.976
 cp_fm_upper_to_full                 70 13.6    1.392    1.862    1.392    1.862
 mp_allgather_i34                  2055 14.4    0.680    1.823    0.680    1.823
 cp_fm_cholesky_decompose            22 10.9    1.740    1.763    1.740    1.763
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.686    1.708
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.521    1.534
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.373    1.505
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.035    1.486
 jit_kernel_multiply                  8 16.3    0.687    1.481    0.687    1.481
 mp_waitany                       17072 13.8    1.226    1.468    1.226    1.468
 mp_alltoall_z22v                  1111 16.6    1.384    1.413    1.384    1.413
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.372    1.386
 rs_gather_matrices                 110 12.3    0.138    0.150    0.910    1.331
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.689000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.909091, yerr=9.510325
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             732.143616E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65576.
 MP_Allreduce         9838                    600.
 MP_Sync               100
 MP_Alltoall          1496                5863162.
 MP_ISendRecv        10120                  43184.
 MP_Wait             25102
 MP_comm_split          48
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.047   67.945   67.945
 qs_mol_dyn_low                       1  2.0    0.003    0.003   67.351   67.359
 qs_forces                           11  3.9    0.002    0.002   67.275   67.275
 qs_energies                         11  4.9    0.001    0.004   63.824   63.829
 scf_env_do_scf                      11  5.9    0.001    0.005   55.245   55.248
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   42.854   42.855
 velocity_verlet                     10  3.0    0.001    0.001   38.261   38.263
 dbcsr_multiply_generic            2055 12.4    0.114    0.117   30.733   31.036
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.958   28.055
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.957   28.054
 ot_scf_mini                         99  9.5    0.003    0.003   26.299   26.399
 multiply_cannon                   2055 13.4    0.247    0.263   23.036   24.175
 multiply_cannon_loop              2055 14.4    0.886    0.908   21.411   22.185
 ot_mini                             99 10.5    0.001    0.001   15.085   15.189
 multiply_cannon_multrec          24660 15.4    4.184    6.651   12.722   13.881
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.316   12.422
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.315   12.421
 init_scf_loop                       11  6.9    0.000    0.002   12.340   12.340
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.874   10.964
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.855   10.954
 prepare_preconditioner              11  7.9    0.000    0.000   10.570   10.588
 make_preconditioner                 11  8.9    0.000    0.002   10.570   10.588
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.790   10.250
 dbcsr_mm_accdrv_process          52304 16.0    6.983    8.283    8.391    9.375
 mp_waitall_1                    126806 16.4    5.257    7.552    5.257    7.552
 sum_up_and_integrate               110 10.3    0.068    0.071    6.642    6.655
 integrate_v_rspace                 110 11.3    0.003    0.003    6.574    6.589
 make_m2s                          4110 13.4    0.059    0.061    5.862    6.311
 qs_ot_get_p                        110 10.4    0.001    0.001    6.075    6.235
 make_images                       4110 14.4    0.577    0.700    5.722    6.167
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.843    5.851
 calculate_rho_elec                 110  8.6    0.077    0.081    5.842    5.850
 init_scf_run                        11  5.9    0.000    0.001    5.820    5.820
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.819    5.820
 cp_fm_upper_to_full                 70 13.8    3.285    4.668    3.285    4.668
 ot_diis_step                        99 11.5    0.011    0.011    4.188    4.188
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.086    4.174
 apply_single                       110 13.6    0.000    0.000    4.086    4.174
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    4.115    4.131
 dbcsr_complete_redistribute        325 12.2    0.418    0.462    2.816    3.950
 multiply_cannon_metrocomm3       24660 15.4    0.035    0.036    1.653    3.651
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.585    3.587
 pw_transfer                       1331 11.6    0.065    0.073    3.514    3.540
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.465    3.515
 make_images_data                  4110 15.4    0.046    0.050    3.007    3.511
 hybrid_alltoall_any               4261 16.3    0.120    0.459    2.580    3.489
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.408    3.437
 grid_integrate_task_list           110 12.3    3.267    3.428    3.267    3.428
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.357    3.415
 multiply_cannon_sync_h2d         24660 15.4    3.179    3.402    3.179    3.402
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.201    3.313
 density_rs2pw                      110  9.6    0.004    0.004    2.985    3.184
 cp_fm_cholesky_invert               11 10.9    3.141    3.150    3.141    3.150
 wfi_extrapolate                     11  7.9    0.001    0.001    3.143    3.143
 calculate_dm_sparse                110  9.5    0.001    0.001    3.057    3.092
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.950    2.951
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.916    2.919
 rs_pw_transfer                     902 11.9    0.010    0.011    2.691    2.916
 cp_fm_redistribute_end              48 14.0    1.449    2.884    1.451    2.886
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.770    2.862
 cp_fm_diag_elpa_base                48 14.0    1.351    2.751    1.430    2.862
 mp_alltoall_i22                    605 13.7    1.665    2.836    1.665    2.836
 fft_wrap_pw1pw2_140                451 13.1    0.201    0.213    2.776    2.806
 fft3d_ps                          1111 14.6    1.063    1.092    2.711    2.735
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.582    2.583
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.499    2.535
 potential_pw2rs                    110 12.3    0.012    0.013    2.387    2.399
 grid_collocate_task_list           110  9.6    2.219    2.385    2.219    2.385
 jit_kernel_multiply                 12 15.6    1.074    2.341    1.074    2.341
 mp_alltoall_d11v                  2046 13.8    2.033    2.340    2.033    2.340
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.251    2.252
 cp_fm_cholesky_decompose            22 10.9    1.904    1.943    1.904    1.943
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.769    1.800
 mp_sum_l                          6514 12.8    1.164    1.784    1.164    1.784
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.691    1.705
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.597    1.704
 mp_allgather_i34                  2055 14.4    0.721    1.681    0.721    1.681
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.639    1.654
 acc_transpose_blocks             24660 15.4    0.103    0.106    1.503    1.526
 mp_alltoall_z22v                  1111 16.6    1.432    1.493    1.432    1.493
 multiply_cannon_metrocomm4       20550 15.4    0.056    0.060    0.868    1.467
 mp_waitany                       13376 13.8    1.133    1.430    1.133    1.430
 mp_irecv_dv                      62702 16.1    0.771    1.384    0.771    1.384
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.945000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.545455, yerr=9.138964
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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             837.750784E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65574.
 MP_Allreduce         9838                    640.
 MP_Sync               100
 MP_Alltoall          1496                8504061.
 MP_ISendRecv         6600                  54848.
 MP_Wait             17226
 MP_comm_split          48
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.048    0.063   55.054   55.054
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.654   54.663
 qs_forces                           11  3.9    0.002    0.002   54.571   54.571
 qs_energies                         11  4.9    0.001    0.001   50.974   50.979
 scf_env_do_scf                      11  5.9    0.000    0.001   42.500   42.502
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   34.751   34.752
 velocity_verlet                     10  3.0    0.001    0.001   30.605   30.609
 dbcsr_multiply_generic            2055 12.4    0.104    0.106   23.222   23.359
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.632   20.674
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.631   20.674
 ot_scf_mini                         99  9.5    0.002    0.002   19.378   19.401
 multiply_cannon                   2055 13.4    0.247    0.262   17.616   19.034
 multiply_cannon_loop              2055 14.4    0.321    0.334   16.236   16.541
 rebuild_ks_matrix                  110  8.3    0.000    0.001   11.462   11.493
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.461   11.492
 ot_mini                             99 10.5    0.001    0.001   10.505   10.521
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.208   10.237
 multiply_cannon_multrec           8220 15.4    3.237    4.475    7.709    8.719
 mp_waitall_1                    106626 16.5    6.204    7.745    6.204    7.745
 init_scf_loop                       11  6.9    0.000    0.000    7.699    7.700
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.703    6.724
 sum_up_and_integrate               110 10.3    0.080    0.082    6.191    6.205
 integrate_v_rspace                 110 11.3    0.004    0.012    6.110    6.124
 prepare_preconditioner              11  7.9    0.000    0.000    6.069    6.073
 make_preconditioner                 11  8.9    0.000    0.000    6.069    6.073
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.638    5.717
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.617    5.630
 calculate_rho_elec                 110  8.6    0.115    0.115    5.616    5.630
 init_scf_run                        11  5.9    0.000    0.003    5.332    5.332
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.332    5.332
 dbcsr_mm_accdrv_process          17442 15.9    2.945    4.035    4.343    5.270
 qs_ot_get_p                        110 10.4    0.001    0.001    4.924    4.945
 make_m2s                          4110 13.4    0.039    0.040    4.330    4.592
 make_images                       4110 14.4    0.640    0.689    4.202    4.461
 multiply_cannon_metrocomm3        8220 15.4    0.017    0.018    2.959    4.251
 ot_diis_step                        99 11.5    0.012    0.012    3.779    3.780
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.687    3.715
 apply_single                       110 13.6    0.000    0.000    3.687    3.714
 qs_ot_p2m_diag                      48 11.0    0.081    0.085    3.588    3.592
 grid_integrate_task_list           110 12.3    3.363    3.511    3.363    3.511
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.284    3.284
 pw_transfer                       1331 11.6    0.065    0.070    3.256    3.265
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.148    3.160
 multiply_cannon_sync_h2d          8220 15.4    2.913    3.041    2.913    3.041
 make_images_data                  4110 15.4    0.039    0.043    2.476    2.906
 hybrid_alltoall_any               4261 16.3    0.200    0.862    2.394    2.893
 cp_fm_cholesky_invert               11 10.9    2.863    2.867    2.863    2.867
 density_rs2pw                      110  9.6    0.004    0.004    2.670    2.862
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.774    2.776
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.760    2.761
 cp_fm_redistribute_end              48 14.0    0.697    2.734    0.702    2.735
 fft_wrap_pw1pw2_140                451 13.1    0.212    0.217    2.699    2.716
 cp_fm_diag_elpa_base                48 14.0    1.850    2.548    2.025    2.705
 wfi_extrapolate                     11  7.9    0.001    0.001    2.689    2.690
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.672    2.673
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.555    2.555
 calculate_dm_sparse                110  9.5    0.001    0.001    2.511    2.552
 fft3d_ps                          1111 14.6    1.122    1.157    2.406    2.419
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.403    2.419
 grid_collocate_task_list           110  9.6    2.319    2.411    2.319    2.411
 rs_pw_transfer                     902 11.9    0.010    0.010    2.176    2.385
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.768    1.982
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    1.955    1.969
 potential_pw2rs                    110 12.3    0.015    0.016    1.921    1.925
 mp_alltoall_d11v                  2046 13.8    1.679    1.903    1.679    1.903
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.826    1.836
 cp_fm_cholesky_decompose            22 10.9    1.733    1.743    1.733    1.743
 mp_allgather_i34                  2055 14.4    0.543    1.661    0.543    1.661
 jit_kernel_multiply                  8 15.4    1.089    1.657    1.089    1.657
 qs_env_update_s_mstruct             11  6.9    0.001    0.002    1.517    1.636
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.586    1.589
 dbcsr_complete_redistribute        325 12.2    0.567    0.605    1.475    1.568
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.465    1.476
 qs_create_task_list                 11  7.9    0.009    0.024    1.247    1.346
 generate_qs_task_list               11  8.9    0.379    0.447    1.237    1.345
 mp_waitany                        9240 13.8    1.060    1.268    1.060    1.268
 multiply_cannon_metrocomm4        6165 15.4    0.017    0.018    0.487    1.163
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.141    1.155
 mp_irecv_dv                      24056 15.7    0.465    1.121    0.465    1.121
 multiply_cannon_metrocomm1        8220 15.4    0.020    0.021    0.816    1.112
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.054000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.272727, yerr=10.762654
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               1.333727E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67104.
 MP_Allreduce         9672                    819.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_ISendRecv         4620                 360267.
 MP_Wait              7524
 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    0.033    0.040   86.072   86.073
 qs_mol_dyn_low                       1  2.0    0.003    0.003   85.739   85.748
 qs_forces                           11  3.9    0.002    0.002   85.674   85.674
 qs_energies                         11  4.9    0.001    0.001   81.607   81.610
 scf_env_do_scf                      11  5.9    0.001    0.001   71.693   71.693
 velocity_verlet                     10  3.0    0.001    0.001   55.170   55.176
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   43.210   43.212
 dbcsr_multiply_generic            2055 12.4    0.118    0.121   29.003   29.133
 init_scf_loop                       11  6.9    0.000    0.000   28.411   28.415
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.659   26.751
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.658   26.750
 prepare_preconditioner              11  7.9    0.000    0.000   26.429   26.440
 make_preconditioner                 11  8.9    0.000    0.000   26.429   26.440
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.801   25.899
 ot_scf_mini                         99  9.5    0.002    0.002   24.876   24.947
 multiply_cannon                   2055 13.4    0.350    0.375   21.742   22.495
 multiply_cannon_loop              2055 14.4    0.340    0.346   19.907   20.247
 cp_fm_upper_to_full                 70 14.2   12.567   17.903   12.567   17.903
 ot_mini                             99 10.5    0.001    0.001   13.897   13.972
 rebuild_ks_matrix                  110  8.3    0.001    0.001   13.254   13.346
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.253   13.345
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.046   12.129
 dbcsr_complete_redistribute        325 12.2    1.026    1.042    7.265   10.306
 multiply_cannon_multrec           8220 15.4    4.385    4.699    9.586    9.680
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.183    9.252
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.202    9.248
 mp_waitall_1                     87304 16.6    8.102    9.188    8.102    9.188
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.612    8.631
 mp_alltoall_i22                    605 13.7    5.255    8.285    5.255    8.285
 sum_up_and_integrate               110 10.3    0.151    0.152    6.685    6.701
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.559    6.592
 calculate_rho_elec                 110  8.6    0.227    0.227    6.558    6.591
 integrate_v_rspace                 110 11.3    0.004    0.004    6.534    6.551
 make_m2s                          4110 13.4    0.043    0.043    5.345    5.889
 qs_ot_get_p                        110 10.4    0.001    0.001    5.709    5.802
 make_images                       4110 14.4    0.877    0.931    5.157    5.700
 init_scf_run                        11  5.9    0.000    0.001    5.675    5.675
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.675    5.675
 cp_fm_cholesky_invert               11 10.9    5.532    5.536    5.532    5.536
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    4.975    5.353
 dbcsr_mm_accdrv_process          11614 15.7    3.251    3.658    5.058    5.319
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.766    5.280
 apply_single                       110 13.6    0.000    0.000    4.766    5.280
 ot_diis_step                        99 11.5    0.015    0.016    4.685    4.685
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    4.109    4.116
 multiply_cannon_sync_h2d          8220 15.4    3.948    3.954    3.948    3.954
 pw_transfer                       1331 11.6    0.074    0.075    3.819    3.826
 hybrid_alltoall_any               4261 16.3    0.255    0.555    2.955    3.733
 grid_integrate_task_list           110 12.3    3.662    3.723    3.662    3.723
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    3.702    3.709
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.659    3.659
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.629    3.629
 make_images_data                  4110 15.4    0.041    0.044    2.943    3.619
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.902    3.368
 wfi_extrapolate                     11  7.9    0.001    0.001    3.233    3.233
 fft_wrap_pw1pw2_140                451 13.1    0.215    0.217    3.194    3.200
 calculate_dm_sparse                110  9.5    0.001    0.001    3.175    3.197
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.043    3.043
 cp_fm_diag_elpa_base                48 14.0    2.522    2.707    3.041    3.041
 density_rs2pw                      110  9.6    0.004    0.004    3.014    3.029
 fft3d_ps                          1111 14.6    1.270    1.277    2.911    2.919
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.890    2.894
 grid_collocate_task_list           110  9.6    2.631    2.656    2.631    2.656
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.447    2.488
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.369    2.399
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.338    2.338
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.173    2.229
 mp_alltoall_d11v                  2046 13.8    2.161    2.214    2.161    2.214
 rs_pw_transfer                     902 11.9    0.010    0.011    2.158    2.199
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.094    2.191
 cp_fm_cholesky_decompose            22 10.9    2.102    2.118    2.102    2.118
 potential_pw2rs                    110 12.3    0.021    0.021    2.092    2.098
 qs_create_task_list                 11  7.9    0.001    0.001    1.899    1.943
 generate_qs_task_list               11  8.9    0.741    0.793    1.898    1.942
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.847    1.907
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.816    1.824
 jit_kernel_multiply                 10 15.3    1.604    1.776    1.604    1.776
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.073000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1205.818182, yerr=51.689313
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410023282688       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       11444707676160       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                        92.796579E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.086553E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705500928       0.0%      0.0%    100.0%
 number of processed stacks              11851392       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.8
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             627.941376E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10258080
 MPI messages size (bytes):
  total size                         4.456716E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.459062E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3542056              94711185408
     32768 < size <=   131072             1282176              73356279808
    131072 < size <=  4194304             5107038            3151762635464
   4194304 < size <= 16777216              259842            1136842803272
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4083                  56784.
 MP_Allreduce        11248                    786.
 MP_Sync               168
 MP_Alltoall          2210                2744833.
 MP_ISendRecv        48260                  18752.
 MP_Wait             66280
 MP_comm_split          82
 MP_ISend            15900                 108037.
 MP_IRecv            15900                 108037.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.032  202.681  202.682
 qs_mol_dyn_low                       1  2.0    0.003    0.003  202.295  202.341
 qs_forces                           11  3.9    0.003    0.003  202.209  202.209
 qs_energies                         11  4.9    0.001    0.001  196.686  196.699
 scf_env_do_scf                      11  5.9    0.001    0.002  180.245  180.249
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  158.921  158.922
 dbcsr_multiply_generic            2485 12.5    0.171    0.177  123.123  123.847
 velocity_verlet                     10  3.0    0.001    0.001  121.696  121.696
 qs_scf_new_mos                     116  7.6    0.001    0.001  120.326  120.642
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001  120.325  120.641
 ot_scf_mini                        116  9.6    0.003    0.003  113.848  114.145
 multiply_cannon                   2485 13.5    0.233    0.242   99.826  101.363
 multiply_cannon_loop              2485 14.5    2.111    2.188   97.648   99.243
 ot_mini                            116 10.6    0.001    0.001   65.244   65.604
 multiply_cannon_multrec          59640 15.5   32.966   35.611   41.202   43.315
 qs_ot_get_derivative               116 11.6    0.001    0.001   40.529   40.849
 rebuild_ks_matrix                  127  8.3    0.001    0.001   33.107   33.376
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.025   33.106   33.375
 mp_waitall_1                    288940 16.2   28.485   30.977   28.485   30.977
 qs_ks_update_qs_env                127  7.6    0.001    0.001   29.757   29.973
 multiply_cannon_sync_h2d         59640 15.5   27.035   28.728   27.035   28.728
 qs_ot_get_p                        127 10.4    0.001    0.001   26.833   27.106
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   24.227   24.797
 apply_single                       127 13.6    0.001    0.001   24.226   24.797
 ot_diis_step                       116 11.6    0.007    0.008   24.363   24.364
 init_scf_loop                       11  6.9    0.000    0.000   21.246   21.247
 qs_ot_p2m_diag                      82 11.4    0.076    0.090   20.199   20.271
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   18.798   19.013
 cp_dbcsr_syevd                      82 12.4    0.004    0.005   17.714   17.715
 multiply_cannon_metrocomm3       59640 15.5    0.115    0.120   15.459   17.672
 prepare_preconditioner              11  7.9    0.000    0.000   16.667   16.716
 make_preconditioner                 11  8.9    0.000    0.000   16.667   16.716
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.859   16.043
 cp_fm_diag_elpa                     82 13.4    0.000    0.001   14.767   14.776
 cp_fm_redistribute_end              82 14.4   11.632   14.689   11.645   14.693
 cp_fm_diag_elpa_base                82 14.4    3.003   14.455    3.035   14.577
 make_m2s                          4970 13.5    0.102    0.110   13.903   14.321
 make_images                       4970 14.5    0.403    0.420   13.732   14.158
 sum_up_and_integrate               127 10.3    0.089    0.107   13.985   14.006
 integrate_v_rspace                 127 11.3    0.003    0.004   13.895   13.920
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.672   12.793
 calculate_rho_elec                 127  8.7    0.044    0.063   12.672   12.792
 init_scf_run                        11  5.9    0.000    0.002   12.280   12.280
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.280   12.280
 mp_sum_l                          7804 13.0    8.144    9.898    8.144    9.898
 cp_fm_cholesky_invert               11 10.9    9.482    9.490    9.482    9.490
 wfi_extrapolate                     11  7.9    0.001    0.001    9.094    9.094
 calculate_dm_sparse                127  9.5    0.001    0.001    8.276    8.384
 dbcsr_mm_accdrv_process         123452 16.2    3.220    3.382    7.807    8.361
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    7.909    8.064
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    7.795    7.866
 multiply_cannon_metrocomm1       59640 15.5    0.085    0.088    5.949    7.694
 make_images_data                  4970 15.5    0.069    0.075    6.799    7.626
 grid_integrate_task_list           127 12.3    7.044    7.534    7.044    7.534
 hybrid_alltoall_any               5155 16.4    0.292    2.254    5.925    7.188
 density_rs2pw                      127  9.7    0.006    0.007    6.534    7.138
 pw_transfer                       1535 11.6    0.075    0.109    6.819    7.111
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.013    6.616    6.884
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.003    6.646    6.655
 rs_pw_transfer                    1038 11.9    0.017    0.019    5.816    6.465
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.789    5.872
 fft_wrap_pw1pw2_140                519 13.2    0.444    0.508    5.587    5.760
 fft3d_ps                          1281 14.7    2.078    2.560    5.413    5.629
 mp_alltoall_d11v                  2401 14.1    4.255    5.332    4.255    5.332
 grid_collocate_task_list           127  9.7    4.690    5.025    4.690    5.025
 cp_fm_cholesky_decompose            22 10.9    4.938    4.951    4.938    4.951
 potential_pw2rs                    127 12.3    0.009    0.011    4.508    4.530
 mp_sum_d                          4441 12.1    3.502    4.088    3.502    4.088
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.682000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.090909, yerr=6.302302
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             827.777024E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834332048
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4077                  57314.
 MP_Allreduce        11232                    947.
 MP_Sync               170
 MP_Alltoall          1969                4951717.
 MP_ISendRecv        24064                  47072.
 MP_Wait             37948
 MP_comm_split          83
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.048  193.166  193.167
 qs_mol_dyn_low                       1  2.0    0.003    0.003  192.676  192.689
 qs_forces                           11  3.9    0.003    0.003  192.594  192.595
 qs_energies                         11  4.9    0.001    0.001  185.842  185.852
 scf_env_do_scf                      11  5.9    0.001    0.001  169.115  169.125
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  135.390  135.393
 velocity_verlet                     10  3.0    0.001    0.001  120.674  120.676
 dbcsr_multiply_generic            2507 12.6    0.184    0.191   99.075  100.446
 qs_scf_new_mos                     117  7.6    0.001    0.001   96.698   97.269
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   96.697   97.269
 ot_scf_mini                        117  9.6    0.004    0.004   91.871   92.550
 multiply_cannon                   2507 13.6    0.479    0.530   78.226   82.856
 multiply_cannon_loop              2507 14.6    1.245    1.279   74.666   77.190
 ot_mini                            117 10.6    0.001    0.001   51.075   51.674
 mp_waitall_1                    226760 16.4   25.570   38.641   25.570   38.641
 multiply_cannon_multrec          30084 15.6   21.702   26.184   31.668   36.665
 init_scf_loop                       11  6.9    0.000    0.000   33.636   33.637
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.805   33.394
 qs_ks_build_kohn_sham_matrix       128  9.3    0.018    0.025   32.804   33.393
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.562   30.095
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.990   29.653
 prepare_preconditioner              11  7.9    0.000    0.000   29.283   29.366
 make_preconditioner                 11  8.9    0.000    0.000   29.283   29.366
 multiply_cannon_metrocomm3       30084 15.6    0.092    0.097   16.279   28.919
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.975   28.498
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   22.555   23.869
 apply_single                       128 13.6    0.001    0.001   22.554   23.869
 qs_ot_get_p                        128 10.4    0.001    0.001   22.505   23.297
 ot_diis_step                       117 11.6    0.014    0.015   21.894   21.896
 multiply_cannon_sync_h2d         30084 15.6   19.062   21.415   19.062   21.415
 qs_ot_p2m_diag                      83 11.4    0.187    0.216   17.606   17.651
 cp_fm_cholesky_invert               11 10.9   17.050   17.062   17.050   17.062
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   16.401   16.403
 make_m2s                          5014 13.6    0.091    0.098   14.409   16.138
 make_images                       5014 14.6    1.165    1.356   14.206   15.934
 sum_up_and_integrate               128 10.3    0.116    0.135   14.410   14.438
 integrate_v_rspace                 128 11.3    0.003    0.004   14.294   14.324
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   13.215   13.224
 cp_fm_redistribute_end              83 14.4    7.685   13.152    7.698   13.153
 cp_fm_diag_elpa_base                83 14.4    5.214   12.682    5.433   13.049
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.952   12.985
 calculate_rho_elec                 128  8.7    0.088    0.105   12.951   12.985
 init_scf_run                        11  5.9    0.000    0.002   11.966   11.967
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.966   11.967
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.201   11.693
 multiply_cannon_metrocomm4       27577 15.6    0.098    0.113    3.847   10.822
 make_images_data                  5014 15.6    0.066    0.072    8.691   10.697
 mp_irecv_dv                      69486 16.3    3.651   10.428    3.651   10.428
 dbcsr_mm_accdrv_process          62242 16.2    4.661    5.387    9.434   10.031
 hybrid_alltoall_any               5200 16.5    0.344    1.511    7.350   10.020
 wfi_extrapolate                     11  7.9    0.001    0.001    8.438    8.438
 pw_transfer                       1547 11.6    0.085    0.100    7.810    7.883
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.493    7.676
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.585    7.656
 grid_integrate_task_list           128 12.3    7.175    7.541    7.175    7.541
 cp_fm_cholesky_decompose            22 10.9    7.327    7.401    7.327    7.401
 density_rs2pw                      128  9.7    0.006    0.006    6.780    7.190
 mp_sum_l                          7870 13.0    4.663    6.889    4.663    6.889
 calculate_dm_sparse                128  9.5    0.001    0.001    6.666    6.812
 fft_wrap_pw1pw2_140                523 13.2    0.470    0.520    6.560    6.628
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.420    6.429
 rs_pw_transfer                    1046 11.9    0.014    0.016    5.632    6.109
 fft3d_ps                          1291 14.7    2.774    2.919    5.953    5.999
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.480    5.657
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.416    5.492
 grid_collocate_task_list           128  9.7    4.907    5.394    4.907    5.394
 mp_allgather_i34                  2507 14.6    2.133    5.207    2.133    5.207
 potential_pw2rs                    128 12.3    0.015    0.017    4.865    4.893
 mp_alltoall_d11v                  2415 14.1    4.127    4.765    4.127    4.765
 dbcsr_complete_redistribute        395 12.7    0.778    0.866    3.275    4.140
 mp_sum_d                          4456 12.2    2.687    4.087    2.687    4.087
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.167000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.454545, yerr=1.157084
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420243808256       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       11528908111872       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                        93.514772E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755942624       0.0%      0.0%    100.0%
 number of processed stacks               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             943.362048E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531401248
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4103                  56951.
 MP_Allreduce        11296                    984.
 MP_Sync               170
 MP_Alltoall          1712                9388896.
 MP_ISendRecv        15872                  75008.
 MP_Wait             29756
 MP_comm_split          83
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.038    0.053  179.868  179.869
 qs_mol_dyn_low                       1  2.0    0.003    0.003  179.216  179.388
 qs_forces                           11  3.9    0.003    0.003  179.116  179.121
 qs_energies                         11  4.9    0.001    0.003  172.637  172.645
 scf_env_do_scf                      11  5.9    0.001    0.001  156.861  156.863
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  120.699  120.701
 velocity_verlet                     10  3.0    0.001    0.001  114.713  114.715
 qs_scf_new_mos                     117  7.6    0.001    0.001   83.793   84.106
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   83.792   84.105
 dbcsr_multiply_generic            2507 12.6    0.179    0.184   82.308   83.296
 ot_scf_mini                        117  9.6    0.004    0.004   79.633   79.988
 multiply_cannon                   2507 13.6    0.500    0.521   62.053   66.025
 multiply_cannon_loop              2507 14.6    0.854    0.883   58.922   61.619
 ot_mini                            117 10.6    0.001    0.001   43.104   43.455
 init_scf_loop                       11  6.9    0.001    0.003   36.043   36.044
 mp_waitall_1                    178456 16.5   25.855   35.945   25.855   35.945
 prepare_preconditioner              11  7.9    0.000    0.000   32.017   32.064
 make_preconditioner                 11  8.9    0.000    0.001   32.016   32.064
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.581   31.024
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.231   30.695
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.017   30.231   30.694
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.321   27.748
 multiply_cannon_multrec          20056 15.6   13.488   16.373   22.290   25.183
 multiply_cannon_metrocomm3       20056 15.6    0.060    0.063   15.370   25.141
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.308   23.652
 qs_ot_get_p                        128 10.4    0.001    0.001   21.772   22.207
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.844   20.900
 apply_single                       128 13.6    0.001    0.001   19.844   20.900
 ot_diis_step                       117 11.6    0.018    0.022   19.685   19.686
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   17.458   17.470
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   16.376   16.377
 multiply_cannon_sync_h2d         20056 15.6   14.223   15.972   14.223   15.972
 make_m2s                          5014 13.6    0.083    0.088   14.954   15.802
 make_images                       5014 14.6    1.189    1.308   14.723   15.570
 cp_fm_cholesky_invert               11 10.9   15.064   15.073   15.064   15.073
 sum_up_and_integrate               128 10.3    0.133    0.146   14.348   14.376
 integrate_v_rspace                 128 11.3    0.003    0.004   14.215   14.244
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.326   13.362
 calculate_rho_elec                 128  8.7    0.132    0.147   13.325   13.361
 cp_fm_diag_elpa                     83 13.4    0.001    0.001   13.163   13.165
 cp_fm_redistribute_end              83 14.4    4.947   13.095    4.964   13.097
 cp_fm_diag_elpa_base                83 14.4    7.660   12.470    8.106   12.988
 init_scf_run                        11  5.9    0.000    0.001   10.733   10.733
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.733   10.733
 make_images_data                  5014 15.6    0.061    0.067    9.164   10.362
 hybrid_alltoall_any               5200 16.5    0.432    1.979    7.840    9.599
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.226    9.487
 multiply_cannon_metrocomm4       17549 15.6    0.060    0.071    3.448    9.400
 mp_irecv_dv                      50230 16.2    3.329    9.155    3.329    9.155
 dbcsr_mm_accdrv_process          41502 16.2    4.508    5.418    8.262    8.410
 pw_transfer                       1547 11.6    0.085    0.103    7.917    8.018
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.694    7.801
 grid_integrate_task_list           128 12.3    7.299    7.765    7.299    7.765
 cp_fm_upper_to_full                105 14.5    5.881    7.706    5.881    7.706
 cp_fm_cholesky_decompose            22 10.9    7.594    7.604    7.594    7.604
 wfi_extrapolate                     11  7.9    0.001    0.001    7.439    7.439
 density_rs2pw                      128  9.7    0.006    0.006    6.777    7.149
 fft_wrap_pw1pw2_140                523 13.2    0.478    0.531    6.664    6.775
 dbcsr_complete_redistribute        395 12.7    1.175    1.205    4.761    6.573
 fft3d_ps                          1291 14.7    2.692    2.888    5.961    6.019
 calculate_dm_sparse                128  9.5    0.001    0.001    5.880    5.973
 rs_pw_transfer                    1046 11.9    0.013    0.014    5.382    5.693
 grid_collocate_task_list           128  9.7    5.071    5.555    5.071    5.555
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.521    5.529
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.681    5.351
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.532    5.349
 mp_alltoall_d11v                  2415 14.1    4.448    4.900    4.448    4.900
 mp_sum_l                          7870 13.0    3.488    4.823    3.488    4.823
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.604    4.723
 potential_pw2rs                    128 12.3    0.020    0.022    4.703    4.718
 mp_allgather_i34                  2507 14.6    1.656    4.643    1.656    4.643
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.416    4.215
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.152    4.191
 mp_alltoall_i22                    716 14.1    2.002    3.948    2.002    3.948
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.735    3.735
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.869000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=896.454545, yerr=11.211712
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       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       11444702699520       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                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.320339E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       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               1.148957E+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             660837692480
  16777216 < size                           30480             532676608000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4085                  57191.
 MP_Allreduce        11251                   1068.
 MP_Sync               168
 MP_Alltoall          1700               12496376.
 MP_ISendRecv        11684                  75008.
 MP_Wait             28114
 MP_comm_split          82
 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    0.052    0.101  189.747  189.748
 qs_mol_dyn_low                       1  2.0    0.003    0.005  189.215  189.228
 qs_forces                           11  3.9    0.003    0.004  189.098  189.107
 qs_energies                         11  4.9    0.002    0.005  182.028  182.040
 scf_env_do_scf                      11  5.9    0.001    0.001  164.786  164.800
 velocity_verlet                     10  3.0    0.001    0.001  124.775  124.778
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.009  117.515  117.517
 qs_scf_new_mos                     116  7.6    0.001    0.001   81.866   82.193
 qs_scf_loop_do_ot                  116  8.6    0.001    0.002   81.865   82.192
 dbcsr_multiply_generic            2485 12.5    0.186    0.191   79.869   80.699
 ot_scf_mini                        116  9.6    0.003    0.004   77.277   77.573
 multiply_cannon                   2485 13.5    0.556    0.585   54.737   57.422
 multiply_cannon_loop              2485 14.5    1.172    1.198   50.708   52.751
 init_scf_loop                       11  6.9    0.001    0.002   47.144   47.147
 prepare_preconditioner              11  7.9    0.000    0.000   43.045   43.064
 make_preconditioner                 11  8.9    0.000    0.001   43.045   43.064
 ot_mini                            116 10.6    0.001    0.001   42.717   43.006
 make_full_inverse_cholesky          11  9.9    0.000    0.000   36.704   41.622
 multiply_cannon_multrec          29820 15.5   13.958   19.205   25.845   31.412
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.142   29.449
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.018   29.142   29.448
 mp_waitall_1                    152434 16.5   18.172   27.693   18.172   27.693
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.298   26.572
 qs_ot_get_derivative               116 11.6    0.001    0.002   23.086   23.376
 make_m2s                          4970 13.5    0.096    0.099   20.670   21.701
 make_images                       4970 14.5    1.962    2.322   20.368   21.402
 qs_ot_get_p                        127 10.4    0.001    0.001   20.770   21.082
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   19.111   19.764
 apply_single                       127 13.6    0.001    0.001   19.111   19.764
 ot_diis_step                       116 11.6    0.017    0.018   19.514   19.515
 cp_fm_cholesky_invert               11 10.9   16.893   16.903   16.893   16.903
 qs_ot_p2m_diag                      82 11.4    0.338    0.385   16.597   16.649
 cp_fm_upper_to_full                104 14.7   10.948   16.183   10.948   16.183
 multiply_cannon_metrocomm3       29820 15.5    0.046    0.049    6.670   15.582
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   15.308   15.309
 sum_up_and_integrate               127 10.3    0.140    0.153   14.143   14.168
 integrate_v_rspace                 127 11.3    0.003    0.004   14.002   14.032
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.214   13.249
 calculate_rho_elec                 127  8.7    0.174    0.189   13.213   13.249
 make_images_data                  4970 15.5    0.064    0.068   11.232   13.129
 dbcsr_complete_redistribute        393 12.7    1.567    1.711    9.140   12.821
 multiply_cannon_sync_h2d         29820 15.5   11.541   12.674   11.541   12.674
 cp_fm_diag_elpa                     82 13.4    0.000    0.001   12.138   12.141
 cp_fm_redistribute_end              82 14.4    2.073   12.049    2.090   12.054
 dbcsr_mm_accdrv_process          61748 16.2    7.257    8.328   11.461   12.014
 cp_fm_diag_elpa_base                82 14.4    9.349   11.428    9.924   11.917
 hybrid_alltoall_any               5155 16.4    0.523    2.196   10.012   11.517
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    7.681   11.381
 init_scf_run                        11  5.9    0.000    0.001   11.153   11.155
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.153   11.154
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.318    9.921
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.593    9.796
 mp_alltoall_i22                    712 14.1    5.512    9.136    5.512    9.136
 pw_transfer                       1535 11.6    0.084    0.097    7.988    8.063
 cp_fm_cholesky_decompose            22 10.9    7.762    7.875    7.762    7.875
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.010    7.765    7.845
 grid_integrate_task_list           127 12.3    7.450    7.744    7.450    7.744
 wfi_extrapolate                     11  7.9    0.001    0.001    7.715    7.715
 multiply_cannon_metrocomm4       24850 15.5    0.075    0.086    2.753    7.195
 mp_irecv_dv                      75445 16.2    2.611    6.932    2.611    6.932
 fft_wrap_pw1pw2_140                519 13.2    0.479    0.484    6.816    6.913
 density_rs2pw                      127  9.7    0.005    0.006    6.330    6.654
 calculate_dm_sparse                127  9.5    0.001    0.001    6.269    6.347
 fft3d_ps                          1281 14.7    2.788    2.855    6.003    6.066
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.637    5.729
 mp_alltoall_d11v                  2401 14.1    5.124    5.597    5.124    5.597
 grid_collocate_task_list           127  9.7    5.173    5.470    5.173    5.470
 rs_pw_transfer                    1038 11.9    0.013    0.013    4.787    5.130
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    4.555    4.556
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.432    4.523
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.440    4.504
 potential_pw2rs                    127 12.3    0.022    0.023    4.383    4.394
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.203    4.255
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.748000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.818182, yerr=17.652289
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       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       11444702699520       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                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.820059E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks               1944496       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3448.5
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.508512E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  238560
 MPI messages size (bytes):
  total size                         1.321104E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.537828E+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              112800              59139686400
   4194304 < size <= 16777216              104112             545846722560
  16777216 < size                           20064             716108580288
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8852                     52.
 MP_Alltoall          9584                 804353.
 MP_ISend            39716                2104723.
 MP_IRecv            39716                2103824.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  58193.
 MP_Allreduce        11005                   1175.
 MP_Sync                86
 MP_Alltoall          1700               18828189.
 MP_ISendRecv         7620                 122880.
 MP_Wait             19810
 MP_ISend            10600                 423612.
 MP_IRecv            10600                 423612.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.044  173.407  173.407
 qs_mol_dyn_low                       1  2.0    0.003    0.003  173.018  173.030
 qs_forces                           11  3.9    0.003    0.003  172.913  172.918
 qs_energies                         11  4.9    0.001    0.001  165.521  165.526
 scf_env_do_scf                      11  5.9    0.001    0.001  148.151  148.164
 velocity_verlet                     10  3.0    0.001    0.001  113.306  113.310
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  110.829  110.830
 qs_scf_new_mos                     116  7.6    0.001    0.001   75.348   75.416
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   75.347   75.416
 dbcsr_multiply_generic            2485 12.5    0.180    0.185   74.127   74.517
 ot_scf_mini                        116  9.6    0.003    0.004   70.881   70.916
 multiply_cannon                   2485 13.5    0.583    0.613   54.157   58.526
 multiply_cannon_loop              2485 14.5    0.443    0.454   49.380   50.013
 ot_mini                            116 10.6    0.001    0.001   39.595   39.625
 init_scf_loop                       11  6.9    0.000    0.000   37.163   37.164
 prepare_preconditioner              11  7.9    0.000    0.000   33.278   33.302
 make_preconditioner                 11  8.9    0.000    0.000   33.278   33.302
 mp_waitall_1                    128490 16.6   25.909   33.050   25.909   33.050
 make_full_inverse_cholesky          11  9.9    0.000    0.000   31.062   31.323
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.519   28.590
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.018   28.518   28.590
 qs_ks_update_qs_env                127  7.6    0.001    0.001   25.970   26.035
 multiply_cannon_multrec           9940 15.5   10.388   14.216   17.766   21.273
 qs_ot_get_derivative               116 11.6    0.001    0.002   19.845   19.880
 ot_diis_step                       116 11.6    0.019    0.020   19.678   19.679
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.334   19.575
 apply_single                       127 13.6    0.001    0.001   19.333   19.574
 cp_fm_cholesky_invert               11 10.9   19.136   19.141   19.136   19.141
 multiply_cannon_metrocomm3        9940 15.5    0.023    0.024   12.177   18.842
 make_m2s                          4970 13.5    0.067    0.071   16.285   18.553
 qs_ot_get_p                        127 10.4    0.001    0.001   18.406   18.439
 make_images                       4970 14.5    2.352    2.837   15.983   18.250
 qs_ot_p2m_diag                      82 11.4    0.489    0.495   14.668   14.683
 sum_up_and_integrate               127 10.3    0.180    0.190   14.166   14.211
 integrate_v_rspace                 127 11.3    0.004    0.004   13.985   14.039
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   13.489   13.491
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.168   13.194
 calculate_rho_elec                 127  8.7    0.257    0.267   13.167   13.193
 make_images_data                  4970 15.5    0.054    0.060    9.768   12.259
 multiply_cannon_sync_h2d          9940 15.5   11.519   12.151   11.519   12.151
 hybrid_alltoall_any               5155 16.4    0.805    3.766    9.513   11.721
 init_scf_run                        11  5.9    0.000    0.001   10.519   10.520
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.519   10.520
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   10.443   10.444
 cp_fm_diag_elpa_base                82 14.4   10.183   10.262   10.429   10.429
 cp_fm_cholesky_decompose            22 10.9    8.368    8.488    8.368    8.488
 qs_ot_get_derivative_diag           76 12.4    0.002    0.003    8.018    8.050
 grid_integrate_task_list           127 12.3    7.719    7.963    7.719    7.963
 pw_transfer                       1535 11.6    0.083    0.090    7.890    7.903
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.010    7.671    7.690
 dbcsr_mm_accdrv_process          20590 16.1    2.612    3.421    7.010    7.652
 wfi_extrapolate                     11  7.9    0.001    0.001    7.443    7.443
 mp_allgather_i34                  2485 14.5    2.993    7.136    2.993    7.136
 multiply_cannon_metrocomm1        9940 15.5    0.027    0.028    4.302    7.003
 fft_wrap_pw1pw2_140                519 13.2    0.497    0.516    6.693    6.721
 density_rs2pw                      127  9.7    0.005    0.006    6.050    6.397
 calculate_dm_sparse                127  9.5    0.001    0.001    6.144    6.198
 fft3d_ps                          1281 14.7    2.700    2.762    5.845    5.883
 dbcsr_complete_redistribute        393 12.7    2.164    2.250    5.390    5.801
 grid_collocate_task_list           127  9.7    5.445    5.672    5.445    5.672
 mp_alltoall_d11v                  2401 14.1    4.782    5.458    4.782    5.458
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.305    5.321
 qs_energies_init_hamiltonians       11  5.9    0.003    0.005    5.280    5.281
 rs_pw_transfer                    1038 11.9    0.012    0.013    4.291    4.647
 multiply_cannon_metrocomm4        7455 15.5    0.023    0.025    1.840    4.515
 mp_irecv_dv                      28618 15.9    1.806    4.442    1.806    4.442
 potential_pw2rs                    127 12.3    0.026    0.027    4.265    4.283
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.194    4.222
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    3.558    3.877
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.556    3.863
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.751    3.771
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.578    3.674
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.517    3.536
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.407000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1388.545455, yerr=62.260981
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410025439232       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        1957874282496       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963547688960       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       11444716634112       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019200700416       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019200700416       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                        92.796621E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606418E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705505504       0.0%      0.0%    100.0%
 number of processed stacks               1947808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3442.6
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               3.092115E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   99400
 MPI messages size (bytes):
  total size                         1.127422E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.342271E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  44                  2883584
    131072 < size <=  4194304               44768              34745614336
   4194304 < size <= 16777216               43984             376564613120
  16777216 < size                           10032             716109038208
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  58563.
 MP_Allreduce        11105                   1512.
 MP_Sync                86
 MP_Alltoall          1700               36954362.
 MP_ISendRecv         3556                 218624.
 MP_Wait             11506
 MP_ISend             6360                1080477.
 MP_IRecv             6360                1080477.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.072    0.126  290.437  290.438
 qs_mol_dyn_low                       1  2.0    0.003    0.003  289.765  289.777
 qs_forces                           11  3.9    0.003    0.003  289.671  289.674
 qs_energies                         11  4.9    0.001    0.001  281.117  281.124
 scf_env_do_scf                      11  5.9    0.001    0.001  259.126  259.141
 velocity_verlet                     10  3.0    0.001    0.001  208.849  208.856
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  134.146  134.148
 init_scf_loop                       11  6.9    0.000    0.000  124.712  124.714
 prepare_preconditioner              11  7.9    0.000    0.000  120.031  120.054
 make_preconditioner                 11  8.9    0.000    0.000  120.031  120.054
 make_full_inverse_cholesky          11  9.9    0.000    0.000   96.422  117.160
 qs_scf_new_mos                     116  7.6    0.001    0.001   91.812   91.928
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   91.811   91.927
 ot_scf_mini                        116  9.6    0.004    0.004   87.024   87.097
 dbcsr_multiply_generic            2485 12.5    0.222    0.237   82.752   83.236
 cp_fm_upper_to_full                104 14.8   52.532   75.094   52.532   75.094
 multiply_cannon                   2485 13.5    0.711    0.734   57.974   58.425
 multiply_cannon_loop              2485 14.5    0.470    0.502   54.427   55.668
 ot_mini                            116 10.6    0.001    0.001   44.230   44.289
 dbcsr_complete_redistribute        393 12.7    4.007    4.046   29.422   42.067
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   25.936   38.483
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   23.564   35.963
 cp_fm_cholesky_invert               11 10.9   34.367   34.373   34.367   34.373
 mp_alltoall_i22                    712 14.1   21.370   33.800   21.370   33.800
 rebuild_ks_matrix                  127  8.3    0.001    0.001   33.734   33.768
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   33.733   33.767
 mp_waitall_1                    104546 16.7   28.182   32.089   28.182   32.089
 qs_ks_update_qs_env                127  7.6    0.001    0.001   31.461   31.496
 qs_ot_get_p                        127 10.4    0.001    0.001   27.372   27.409
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.310   24.385
 qs_ot_p2m_diag                      82 11.4    0.868    0.873   23.186   23.214
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   21.480   21.481
 make_m2s                          4970 13.5    0.076    0.078   19.954   20.777
 make_images                       4970 14.5    3.741    3.890   19.482   20.310
 ot_diis_step                       116 11.6    0.022    0.023   19.876   19.877
 multiply_cannon_metrocomm3        9940 15.5    0.023    0.024   18.559   19.613
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.132   19.296
 apply_single                       127 13.6    0.001    0.001   19.132   19.296
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   18.235   18.236
 cp_fm_diag_elpa_base                82 14.4   13.846   15.444   18.229   18.229
 multiply_cannon_multrec           9940 15.5   10.413   12.128   17.792   17.931
 sum_up_and_integrate               127 10.3    0.319    0.321   15.918   16.017
 integrate_v_rspace                 127 11.3    0.004    0.004   15.598   15.697
 multiply_cannon_sync_h2d          9940 15.5   15.533   15.543   15.533   15.543
 qs_rho_update_rho_low              127  7.7    0.001    0.001   15.174   15.204
 calculate_rho_elec                 127  8.7    0.479    0.480   15.173   15.204
 hybrid_alltoall_any               5155 16.4    1.293    3.027   10.835   12.652
 make_images_data                  4970 15.5    0.059    0.064   10.640   12.402
 init_scf_run                        11  5.9    0.000    0.001   12.015   12.015
 scf_env_initial_rho_setup           11  6.9    0.011    0.037   12.014   12.015
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.409    9.478
 cp_fm_cholesky_decompose            22 10.9    9.283    9.303    9.283    9.303
 dbcsr_mm_accdrv_process          20590 16.0    3.737    5.506    7.145    8.953
 wfi_extrapolate                     11  7.9    0.001    0.001    8.876    8.876
 pw_transfer                       1535 11.6    0.090    0.093    8.675    8.685
 grid_integrate_task_list           127 12.3    8.476    8.662    8.476    8.662
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011    8.442    8.451
 qs_energies_init_hamiltonians       11  5.9    0.053    0.058    7.969    7.970
 fft_wrap_pw1pw2_140                519 13.2    0.537    0.543    7.433    7.447
 mp_alltoall_d11v                  2401 14.1    7.286    7.402    7.286    7.402
 calculate_dm_sparse                127  9.5    0.001    0.001    6.639    6.721
 fft3d_ps                          1281 14.7    2.742    2.769    6.496    6.517
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.444    6.490
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.221    6.327
 grid_collocate_task_list           127  9.7    6.285    6.321    6.285    6.321
 density_rs2pw                      127  9.7    0.005    0.005    6.227    6.264
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.438000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2718.090909, yerr=196.120767
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               1.261654E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3059                   6274.
 MP_Sync                 4
 MP_Alltoall            54
 MP_ISendRecv          570                  19200.
 MP_Wait              1302
 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    0.054    0.078   85.084   85.085
 qs_energies                          1  2.0    0.000    0.000   84.611   84.618
 ls_scf                               1  3.0    0.000    0.000   83.706   83.712
 dbcsr_multiply_generic             111  6.7    0.016    0.017   72.728   72.928
 multiply_cannon                    111  7.7    0.018    0.020   55.996   57.098
 multiply_cannon_loop               111  8.7    0.215    0.232   52.576   53.873
 ls_scf_main                          1  4.0    0.000    0.000   52.389   52.395
 density_matrix_trs4                  2  5.0    0.002    0.003   46.932   47.016
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.282   28.283
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.210   27.261
 mp_waitall_1                     11316 10.9   22.282   25.348   22.282   25.348
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.078   25.103
 multiply_cannon_multrec           2664  9.7    8.214    8.905   15.661   17.307
 multiply_cannon_sync_h2d          2664  9.7   13.726   15.251   13.726   15.251
 make_m2s                           222  7.7    0.009    0.011   13.131   13.658
 make_images                        222  8.7    0.101    0.111   13.109   13.638
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.553   12.445
 make_images_data                   222  9.7    0.005    0.006    7.636    8.166
 dbcsr_mm_accdrv_process           4760 10.4    0.510    0.610    7.063    8.110
 hybrid_alltoall_any                227 10.6    0.219    1.850    6.530    7.868
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.414    7.794
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.355    7.320    6.355    7.320
 calculate_norms                   4752  9.8    5.537    6.216    5.537    6.216
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.070    5.216
 mp_sum_l                           807  5.4    3.070    4.682    3.070    4.682
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.273    3.496
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.063    3.450
 mp_irecv_dv                       6231 10.9    2.045    3.418    2.045    3.418
 arnoldi_extremal                     4  6.8    0.000    0.000    3.342    3.373
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.342    3.373
 make_images_sizes                  222  9.7    0.000    0.000    0.758    3.321
 mp_alltoall_i44                    222 10.7    0.757    3.320    0.757    3.320
 build_subspace                      16  8.4    0.009    0.012    3.244    3.246
 ls_scf_post                          1  4.0    0.000    0.000    3.034    3.042
 ls_scf_store_result                  1  5.0    0.000    0.000    2.865    2.894
 dbcsr_special_finalize             555  9.7    0.005    0.007    2.373    2.865
 dbcsr_merge_single_wm              555 10.7    0.452    0.588    2.365    2.856
 make_images_pack                   222  9.7    2.214    2.650    2.216    2.652
 dbcsr_matrix_vector_mult           304  9.0    0.004    0.010    2.332    2.611
 dbcsr_sort_data                    658 11.4    2.170    2.593    2.170    2.593
 dbcsr_matrix_vector_mult_local     304 10.0    2.069    2.496    2.071    2.498
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.197    2.250
 buffer_matrices_ensure_size        222  8.7    1.747    2.035    1.747    2.035
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.735    1.743
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.726    1.734
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.726    1.734
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.085000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               2.106851E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  10339.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_ISendRecv          282                  57600.
 MP_Wait               828
 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    0.052    0.084   91.229   91.231
 qs_energies                          1  2.0    0.000    0.000   90.614   90.631
 ls_scf                               1  3.0    0.000    0.001   89.295   89.311
 dbcsr_multiply_generic             111  6.7    0.016    0.017   75.377   75.711
 multiply_cannon                    111  7.7    0.029    0.041   53.605   57.211
 ls_scf_main                          1  4.0    0.000    0.007   55.030   55.044
 multiply_cannon_loop               111  8.7    0.116    0.123   50.306   53.285
 density_matrix_trs4                  2  5.0    0.002    0.003   49.338   49.538
 ls_scf_init_scf                      1  4.0    0.001    0.005   30.725   30.727
 mp_waitall_1                      9246 10.9   21.260   30.054   21.260   30.054
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.523   29.631
 multiply_cannon_multrec           1332  9.7   13.143   16.696   22.517   27.252
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.117   27.129
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.972   20.751
 make_m2s                           222  7.7    0.008    0.008   15.136   15.730
 make_images                        222  8.7    1.595    1.937   15.105   15.701
 dbcsr_mm_accdrv_process           4041 10.4    0.291    0.452    8.972   10.577
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.566   10.129    8.566   10.129
 make_images_data                   222  9.7    0.004    0.005    8.658    9.544
 hybrid_alltoall_any                227 10.6    0.524    2.430    8.070    8.930
 mp_sum_l                           807  5.4    5.366    8.145    5.366    8.145
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.008    3.239    7.713
 mp_irecv_dv                       3311 11.0    3.219    7.662    3.219    7.662
 calculate_norms                   2376  9.8    5.986    6.744    5.986    6.744
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.101    6.327
 multiply_cannon_sync_h2d          1332  9.7    4.743    5.912    4.743    5.912
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.038    5.223
 arnoldi_extremal                     4  6.8    0.000    0.000    4.634    4.652
 arnoldi_normal_ev                    4  7.8    0.001    0.004    4.634    4.652
 build_subspace                      16  8.4    0.014    0.021    4.382    4.385
 ls_scf_post                          1  4.0    0.005    0.023    3.540    3.557
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.017    3.139    3.374
 ls_scf_store_result                  1  5.0    0.000    0.000    3.252    3.360
 dbcsr_matrix_vector_mult_local     304 10.0    2.738    3.225    2.740    3.227
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.254    2.721
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.556    2.672
 make_images_pack                   222  9.7    2.030    2.440    2.033    2.442
 mp_allgather_i34                   111  8.7    0.984    2.367    0.984    2.367
 dbcsr_sort_data                    436 11.2    1.782    1.977    1.782    1.977
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.891    1.894
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.877    1.879
 qs_ks_build_kohn_sham_matrix         3  8.3    0.005    0.014    1.877    1.879
 dbcsr_data_new                    4174 10.1    1.623    1.854    1.623    1.854
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.231000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1727.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               2.700882E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265470.
 MP_Allreduce         3058                  11181.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_ISendRecv          186                  57600.
 MP_Wait               732
 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    0.063    0.152   94.015   94.016
 qs_energies                          1  2.0    0.000    0.000   93.371   93.377
 ls_scf                               1  3.0    0.000    0.000   91.986   91.993
 dbcsr_multiply_generic             111  6.7    0.016    0.017   76.717   76.948
 multiply_cannon                    111  7.7    0.048    0.158   53.207   57.964
 ls_scf_main                          1  4.0    0.000    0.000   57.575   57.581
 multiply_cannon_loop               111  8.7    0.101    0.117   49.582   52.641
 density_matrix_trs4                  2  5.0    0.002    0.003   51.654   51.843
 mp_waitall_1                      7374 11.0   23.772   33.395   23.772   33.395
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.897   30.899
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.749   29.837
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.327   27.339
 multiply_cannon_multrec            888  9.7   12.697   14.952   21.381   24.657
 multiply_cannon_metrocomm3         888  9.7    0.004    0.005   11.182   22.423
 make_m2s                           222  7.7    0.007    0.008   16.890   18.175
 make_images                        222  8.7    1.979    2.288   16.852   18.135
 make_images_data                   222  9.7    0.004    0.005    9.616   10.653
 hybrid_alltoall_any                227 10.6    0.622    2.823    9.248   10.634
 dbcsr_mm_accdrv_process           3754 10.4    0.250    0.464    8.209    9.498
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.828    9.034    7.828    9.034
 mp_sum_l                           807  5.4    5.136    8.553    5.136    8.553
 multiply_cannon_sync_h2d           888  9.7    6.083    7.425    6.083    7.425
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.440    6.868
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.934    6.857
 mp_irecv_dv                       2335 11.1    2.426    6.833    2.426    6.833
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.592    6.627
 arnoldi_extremal                     4  6.8    0.000    0.000    5.136    5.154
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.136    5.154
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.913    5.106
 build_subspace                      16  8.4    0.014    0.020    4.828    4.833
 calculate_norms                   1584  9.8    4.277    4.602    4.277    4.602
 mp_allgather_i34                   111  8.7    1.459    3.775    1.459    3.775
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.016    3.452    3.769
 dbcsr_matrix_vector_mult_local     304 10.0    3.024    3.593    3.026    3.595
 ls_scf_post                          1  4.0    0.000    0.000    3.514    3.522
 ls_scf_store_result                  1  5.0    0.000    0.000    3.245    3.325
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.758    2.845
 make_images_pack                   222  9.7    1.807    2.129    1.810    2.132
 dbcsr_sort_data                    325 11.1    1.912    2.110    1.912    2.110
 dbcsr_data_release                9322 10.9    1.306    1.981    1.306    1.981
 make_images_sizes                  222  9.7    0.000    0.000    0.912    1.952
 mp_alltoall_i44                    222 10.7    0.912    1.951    0.912    1.951
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.016000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2223.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               3.376308E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  13371.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_ISendRecv          138                  86400.
 MP_Wait               600
 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    0.038    0.050   97.936   97.937
 qs_energies                          1  2.0    0.003    0.023   97.149   97.174
 ls_scf                               1  3.0    0.000    0.001   95.480   95.488
 dbcsr_multiply_generic             111  6.7    0.017    0.022   79.010   79.328
 ls_scf_main                          1  4.0    0.000    0.002   59.105   59.107
 multiply_cannon                    111  7.7    0.054    0.129   51.952   56.625
 density_matrix_trs4                  2  5.0    0.004    0.029   53.003   53.114
 multiply_cannon_loop               111  8.7    0.114    0.125   46.910   49.550
 ls_scf_init_scf                      1  4.0    0.000    0.002   33.096   33.098
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   31.780   31.836
 mp_waitall_1                      6438 11.0   23.014   30.641   23.014   30.641
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.290   29.303
 multiply_cannon_multrec           1332  9.7   14.378   17.678   22.375   26.126
 make_m2s                           222  7.7    0.008    0.009   21.404   22.787
 make_images                        222  8.7    3.145    3.605   21.352   22.738
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.313   17.674
 make_images_data                   222  9.7    0.004    0.004   12.000   13.651
 hybrid_alltoall_any                227 10.6    0.802    3.799   11.326   13.182
 dbcsr_mm_accdrv_process           3641 10.4    0.218    0.415    7.649    9.172
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.275    8.767    7.275    8.767
 mp_sum_l                           807  5.4    4.074    7.222    4.074    7.222
 multiply_cannon_sync_h2d          1332  9.7    5.452    6.178    5.452    6.178
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.081    6.081
 mp_irecv_dv                       3229 10.9    2.057    5.990    2.057    5.990
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.113    5.620
 arnoldi_extremal                     4  6.8    0.000    0.000    5.381    5.397
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.381    5.397
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.532    5.333
 build_subspace                      16  8.4    0.014    0.021    5.037    5.045
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.584    4.732
 calculate_norms                   2376  9.8    4.196    4.540    4.196    4.540
 mp_allgather_i34                   111  8.7    2.158    4.529    2.158    4.529
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.016    3.654    3.907
 dbcsr_matrix_vector_mult_local     304 10.0    3.201    3.689    3.203    3.691
 dbcsr_sort_data                    658 11.4    3.074    3.441    3.074    3.441
 ls_scf_post                          1  4.0    0.001    0.003    3.278    3.285
 dbcsr_special_finalize             555  9.7    0.006    0.006    2.823    3.216
 dbcsr_merge_single_wm              555 10.7    0.533    0.660    2.815    3.208
 ls_scf_store_result                  1  5.0    0.000    0.000    3.021    3.078
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.950    3.021
 dbcsr_data_release               10477 10.7    1.582    2.394    1.582    2.394
 dbcsr_finalize                     304  7.8    0.050    0.062    1.808    1.996
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.959    1.962
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.937000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               4.629631E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265558.
 MP_Allreduce         3049                  15663.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_ISendRecv           90                 115200.
 MP_Wait               573
 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    0.041    0.058   99.594   99.595
 qs_energies                          1  2.0    0.000    0.000   98.831   98.835
 ls_scf                               1  3.0    0.000    0.000   96.904   96.909
 dbcsr_multiply_generic             111  6.7    0.018    0.018   78.339   78.551
 ls_scf_main                          1  4.0    0.000    0.000   62.431   62.432
 multiply_cannon                    111  7.7    0.081    0.158   55.719   61.079
 density_matrix_trs4                  2  5.0    0.002    0.003   55.280   55.377
 multiply_cannon_loop               111  8.7    0.070    0.077   51.139   52.866
 mp_waitall_1                      5481 11.0   26.582   31.447   26.582   31.447
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.860   30.865
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.631   29.662
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.425   27.438
 multiply_cannon_multrec            444  9.7   14.103   16.581   21.252   23.063
 make_m2s                           222  7.7    0.006    0.006   17.713   20.295
 make_images                        222  8.7    3.727    4.438   17.650   20.234
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.294   16.692
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.181   14.294
 make_images_data                   222  9.7    0.003    0.004    9.905   12.425
 hybrid_alltoall_any                227 10.6    0.791    3.773    9.625   12.157
 dbcsr_mm_accdrv_process           3003 10.4    0.187    0.342    6.856    8.063
 multiply_cannon_sync_h2d           444  9.7    6.552    7.954    6.552    7.954
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.541    7.716    6.541    7.716
 mp_allgather_i34                   111  8.7    2.798    7.054    2.798    7.054
 arnoldi_extremal                     4  6.8    0.000    0.000    6.050    6.063
 arnoldi_normal_ev                    4  7.8    0.002    0.005    6.050    6.063
 build_subspace                      16  8.4    0.015    0.020    5.643    5.651
 mp_sum_l                           807  5.4    2.933    4.999    2.933    4.999
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.736    4.868
 dbcsr_matrix_vector_mult           304  9.0    0.007    0.016    4.246    4.428
 dbcsr_matrix_vector_mult_local     304 10.0    3.732    4.203    3.734    4.205
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.679    3.962
 mp_irecv_dv                       1241 11.2    1.661    3.942    1.661    3.942
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.996    3.722
 calculate_norms                    792  9.8    3.538    3.700    3.538    3.700
 ls_scf_post                          1  4.0    0.000    0.000    3.613    3.617
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.439    3.536
 make_images_sizes                  222  9.7    0.000    0.000    1.141    3.447
 mp_alltoall_i44                    222 10.7    1.141    3.446    1.141    3.446
 ls_scf_store_result                  1  5.0    0.000    0.000    3.400    3.442
 dbcsr_finalize                     304  7.8    0.062    0.078    2.217    2.336
 dbcsr_merge_all                    275  8.9    0.474    0.533    2.064    2.166
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.030    2.031
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.997    1.998
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.997    1.998
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.595000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3630.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb0d6eed04221145363480ad2019c815711cc597_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               8.728011E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284111.
 MP_Allreduce         3043                  21950.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_ISendRecv           84                 732600.
 MP_Wait               309
 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    0.085    0.162  108.715  108.715
 qs_energies                          1  2.0    0.000    0.000  107.189  107.201
 ls_scf                               1  3.0    0.000    0.000  104.290  104.302
 dbcsr_multiply_generic             111  6.7    0.024    0.025   78.012   78.135
 ls_scf_main                          1  4.0    0.000    0.000   66.286   66.288
 density_matrix_trs4                  2  5.0    0.002    0.003   57.437   57.485
 multiply_cannon                    111  7.7    0.163    0.218   50.357   52.426
 multiply_cannon_loop               111  8.7    0.068    0.070   46.829   47.756
 ls_scf_init_scf                      1  4.0    0.000    0.000   34.279   34.280
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.849   32.865
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   30.015   30.020
 mp_waitall_1                      4569 11.1   22.529   26.298   22.529   26.298
 make_m2s                           222  7.7    0.007    0.007   24.011   25.031
 make_images                        222  8.7    4.584    5.005   23.901   24.919
 multiply_cannon_multrec            444  9.7   17.901   18.613   22.591   23.246
 hybrid_alltoall_any                227 10.6    1.661    3.621   12.975   15.884
 make_images_data                   222  9.7    0.003    0.004   13.192   15.696
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.731   11.009
 multiply_cannon_sync_h2d           444  9.7    8.841    8.890    8.841    8.890
 arnoldi_extremal                     4  6.8    0.000    0.000    7.684    7.691
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.684    7.691
 build_subspace                      16  8.4    0.026    0.036    7.144    7.156
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.025    5.604    5.772
 dbcsr_matrix_vector_mult_local     304 10.0    5.119    5.432    5.122    5.435
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.034    5.280
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.792    4.884
 dbcsr_mm_accdrv_process           1814 10.4    0.236    0.335    4.517    4.636
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.209    4.338    4.209    4.338
 ls_scf_post                          1  4.0    0.000    0.000    3.724    3.736
 make_images_sizes                  222  9.7    0.000    0.000    1.469    3.645
 mp_alltoall_i44                    222 10.7    1.469    3.645    1.469    3.645
 mp_allgather_i34                   111  8.7    1.145    3.578    1.145    3.578
 ls_scf_store_result                  1  5.0    0.000    0.000    3.427    3.438
 calculate_norms                    792  9.8    3.245    3.269    3.245    3.269
 dbcsr_finalize                     304  7.8    0.083    0.090    3.095    3.154
 dbcsr_merge_all                    275  8.9    0.892    0.916    2.877    2.929
 dbcsr_complete_redistribute          5  7.6    1.449    1.481    2.805    2.908
 qs_energies_init_hamiltonians        1  3.0    0.002    0.007    2.869    2.869
 dbcsr_data_release               12724 10.6    2.346    2.857    2.346    2.857
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.425    2.541
 dbcsr_sort_data                    325 11.1    2.444    2.518    2.444    2.518
 dbcsr_new_transposed                 4  7.5    0.244    0.252    2.292    2.314
 dbcsr_frobenius_norm                74  6.6    2.056    2.137    2.201    2.241
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.226    2.228
 dbcsr_add_d                        103  6.2    0.000    0.000    2.137    2.207
 dbcsr_add_anytype                  103  7.2    0.860    0.892    2.137    2.206
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.715000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6845.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: eb0d6eed04221145363480ad2019c815711cc597
Summary: empty
Status: OK