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


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 GIT Revision: 5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
#              COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
#              SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 21.06.2023
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.2
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.4.3
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.5
HDF5_VER       := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/01
 job id: 48399482
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/02
 job id: 48399483
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/03
 job id: 48399484
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/04
 job id: 48399485
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/05
 job id: 48399486
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/06
 job id: 48399487
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/07
 job id: 48399488
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/08
 job id: 48399489
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/09
 job id: 48399490
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/10
 job id: 48399491
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/11
 job id: 48399492
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/12
 job id: 48399493
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/13
 job id: 48399494
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/14
 job id: 48399495
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/15
 job id: 48399496
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/16
 job id: 48399497
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/17
 job id: 48399498
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/18
 job id: 48399499
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/19
 job id: 48399500
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/20
 job id: 48399501
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/21
 job id: 48399502
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/22
 job id: 48399504
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/23
 job id: 48399505
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/24
 job id: 48399506
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/25
 job id: 48399507
 --- 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/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/26
 job id: 48399508
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/27
 job id: 48399509
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (64n/12r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (64n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.036  132.812  132.813
 farming_run                          1  2.0  132.130  132.133  132.782  132.786
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.490026E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.006    0.027  114.316  114.317
 qs_energies                          1  2.0    0.000    0.000  114.001  114.009
 mp2_main                             1  3.0    0.000    0.000  111.963  111.971
 mp2_gpw_main                         1  4.0    0.028    0.034  110.989  110.997
 mp2_ri_gpw_compute_in                1  5.0    0.171    0.174   92.274   92.602
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   54.751   55.078
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.167   41.143   46.161
 get_2c_integrals                     1  6.0    0.008    0.009   36.740   37.352
 integrate_v_rspace                 273  8.0    0.438    0.452   24.681   29.480
 pw_transfer                       6555 10.6    0.376    0.395   26.907   27.369
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.049   25.539   26.039
 grid_integrate_task_list           273  9.0   20.571   25.852   20.571   25.852
 fft_wrap_pw1pw2_100               2178 12.4    1.144    1.339   23.102   23.586
 compute_2c_integrals                 1  7.0    0.002    0.004   19.030   19.032
 rpa_ri_compute_en                    1  5.0    0.048    0.068   18.599   18.807
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.004   18.620   18.748
 mp2_eri_2c_integrate_gpw             1  9.0    2.363    2.410   18.617   18.744
 cp_fm_cholesky_decompose            12  8.2   17.637   18.283   17.637   18.283
 cholesky_decomp                      1  7.0    0.000    0.000   16.560   17.203
 fft3d_s                           5443 13.4   16.175   16.462   16.197   16.484
 ao_to_mo_and_store_B_mult_1        272  7.0   10.773   15.312   10.773   15.312
 calculate_wavefunction             272  8.0    5.418    5.567   12.370   13.023
 rpa_num_int                          1  6.0    0.002    0.025   10.618   10.637
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.586   10.623
 calc_mat_Q                           8  8.0    0.000    0.000    9.464    9.565
 contract_S_to_Q                      8  9.0    0.000    0.000    8.889    8.987
 calc_potential_gpw                 544  9.5    0.005    0.006    8.241    8.717
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.475    8.589
 parallel_gemm_fm_cosma              14 10.1    8.475    8.589    8.475    8.589
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.096    8.300
 potential_pw2rs                    545 10.0    0.107    0.111    7.514    8.198
 collocate_single_gaussian          272 10.0    0.039    0.041    7.354    7.535
 create_integ_mat                     1  6.0    0.021    0.036    7.514    7.523
 array2fm                             1  7.0    0.000    0.000    6.610    6.948
 pw_scatter_s                      2720 13.7    4.369    4.633    4.369    4.633
 pw_gather_s                       2722 13.2    3.457    3.763    3.457    3.763
 array2fm_buffer_send                 1  8.0    2.950    3.140    2.950    3.140
 pw_poisson_solve                   545 10.5    1.116    1.173    2.190    2.357
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.997496, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.034    0.054  422.192  422.194
 farming_run                          1  2.0  421.264  421.268  422.138  422.141
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.237905E+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              757                 478553.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77               27167482.
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.034  217.466  217.467
 qs_energies                          1  2.0    0.001    0.003  217.156  217.165
 scf_env_do_scf                       1  3.0    0.000    0.000  115.245  115.246
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  114.344  114.350
 rebuild_ks_matrix                    4  6.0    0.000    0.000  114.343  114.349
 qs_ks_build_kohn_sham_matrix         4  7.0    0.055    0.061  114.342  114.349
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.991  113.996
 integrate_four_center                4  9.0    0.153    0.472  113.991  113.995
 integrate_four_center_main           4 10.0    0.103    0.555  102.316  105.892
 integrate_four_center_bin          267 11.0  102.213  105.866  102.213  105.866
 mp2_main                             1  3.0    0.001    0.016  101.612  101.622
 mp2_gpw_main                         1  4.0    0.049    0.076  100.738  100.752
 init_scf_loop                        1  4.0    0.000    0.000   96.923   96.923
 mp2_ri_gpw_compute_in                1  5.0    0.067    0.083   73.898   74.939
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.003   53.721   54.764
 mp2_eri_3c_integrate_gpw            91  7.0    0.143    0.162   41.658   46.547
 integrate_v_rspace                  95  8.0    0.398    0.564   28.144   33.096
 pw_transfer                       2240 10.6    0.146    0.174   29.520   29.901
 ao_to_mo_and_store_B_mult_1         91  7.0   10.390   29.084   10.390   29.084
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.020   28.527   28.900
 mp2_ri_gpw_compute_en                1  5.0    0.062    0.097   26.675   28.873
 grid_integrate_task_list            95  9.0   23.563   28.703   23.563   28.703
 fft_wrap_pw1pw2_100                730 12.4    1.301    1.469   26.280   26.586
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.833    1.904   24.929   24.941
 get_2c_integrals                     1  6.0    0.003    0.021   20.081   20.110
 compute_2c_integrals                 1  7.0    0.003    0.004   19.058   19.061
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   18.668   18.919
 mp2_eri_2c_integrate_gpw             1  9.0    1.725    1.867   18.667   18.919
 fft3d_s                           1823 13.4   18.490   18.779   18.504   18.793
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.001   18.321   18.321
 calculate_wavefunction              91  8.0    2.005    2.035    9.612    9.860
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.556    0.584    8.825    9.478
 potential_pw2rs                    186 10.0    0.034    0.035    8.439    8.971
 local_gemm                         172  8.0    8.269    8.898    8.269    8.898
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.185    8.563
 mp2_ri_gpw_compute_en_comm          22  7.0    0.501    0.526    7.893    8.211
 calc_potential_gpw                 182  9.5    0.002    0.002    7.913    8.143
 collocate_single_gaussian           91 10.0    0.017    0.022    7.768    8.010
 mp_sync                             37 10.5    3.623    7.346    3.623    7.346
 integrate_four_center_load           4 10.0    0.000    0.000    6.782    6.786
 hfx_load_balance                     1 11.0    0.000    0.000    6.782    6.786
 mp2_ri_gpw_compute_en_ener         172  7.0    6.332    6.424    6.332    6.424
 mp_sendrecv_dm3                   2068  8.0    5.918    6.218    5.918    6.218
 pw_gather_s                        912 13.2    4.473    5.012    4.473    5.012
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.735233, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             452.411392E+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                  62379.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.066    0.106   55.094   55.102
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.625   54.641
 qs_forces                           11  3.9    0.003    0.012   54.565   54.567
 qs_energies                         11  4.9    0.002    0.003   53.045   53.076
 scf_env_do_scf                      11  5.9    0.000    0.001   46.846   46.847
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   44.794   44.794
 qs_scf_new_mos                     108  7.5    0.000    0.001   34.867   35.188
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   34.867   35.188
 dbcsr_multiply_generic            2286 12.5    0.094    0.098   34.349   34.839
 ot_scf_mini                        108  9.5    0.002    0.002   33.143   33.365
 multiply_cannon                   2286 13.5    0.189    0.196   26.557   28.129
 multiply_cannon_loop              2286 14.5    1.830    1.946   25.904   27.509
 velocity_verlet                     10  3.0    0.001    0.002   27.211   27.211
 ot_mini                            108 10.5    0.001    0.001   20.157   20.405
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.047   17.290
 mp_waitall_1                    245248 16.5    8.893   15.377    8.893   15.377
 multiply_cannon_metrocomm3       54864 15.5    0.075    0.082    6.346   13.471
 multiply_cannon_multrec          54864 15.5    3.620    5.822    7.538   10.922
 qs_ot_get_p                        119 10.4    0.001    0.001    8.256    8.523
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.806    7.954
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.012    7.805    7.954
 mp_sum_l                          7287 12.8    5.914    7.672    5.914    7.672
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.869    6.998
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.995    6.459
 multiply_cannon_sync_h2d         54864 15.5    5.111    6.411    5.111    6.411
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.481    5.602
 dbcsr_mm_accdrv_process          76910 16.1    1.814    2.899    3.832    5.520
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.224    5.264
 init_scf_run                        11  5.9    0.000    0.001    4.921    4.921
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.921    4.921
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.439    4.439
 sum_up_and_integrate               119 10.3    0.012    0.014    4.419    4.428
 integrate_v_rspace                 119 11.3    0.002    0.003    4.407    4.417
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.251    4.251
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.088    4.249
 calculate_rho_elec                 119  8.7    0.011    0.016    4.087    4.249
 cp_fm_redistribute_end              50 14.0    2.166    4.223    2.172    4.225
 cp_fm_diag_elpa_base                50 14.0    2.047    4.116    2.051    4.127
 multiply_cannon_metrocomm1       54864 15.5    0.059    0.065    1.921    3.326
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.937    3.142
 apply_single                       119 13.6    0.000    0.000    2.936    3.142
 calculate_dm_sparse                119  9.5    0.000    0.001    2.940    3.114
 acc_transpose_blocks             54864 15.5    0.232    0.266    2.223    2.797
 ot_diis_step                       108 11.5    0.006    0.006    2.785    2.786
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.663    2.668
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.538    2.582
 jit_kernel_multiply                 13 15.8    1.954    2.539    1.954    2.539
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.280    2.282
 mp_sum_d                          4135 12.0    1.507    2.212    1.507    2.212
 wfi_extrapolate                     11  7.9    0.001    0.001    2.188    2.188
 density_rs2pw                      119  9.7    0.004    0.004    2.074    2.187
 grid_integrate_task_list           119 12.3    2.017    2.120    2.017    2.120
 init_scf_loop                       11  6.9    0.000    0.000    2.037    2.037
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.954    2.022
 potential_pw2rs                    119 12.3    0.004    0.004    1.795    1.808
 pw_transfer                       1439 11.6    0.052    0.056    1.618    1.691
 make_m2s                          4572 13.5    0.053    0.055    1.585    1.632
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.542    1.619
 mp_alltoall_d11v                  2130 13.8    1.322    1.562    1.322    1.562
 make_images                       4572 14.5    0.133    0.140    1.503    1.549
 acc_transpose_blocks_sync       164592 16.5    1.196    1.471    1.196    1.471
 grid_collocate_task_list           119  9.7    1.349    1.435    1.349    1.435
 transfer_rs2pw                     487 10.6    0.005    0.006    1.326    1.433
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.384    1.422
 mp_waitany                       12084 13.8    1.246    1.418    1.246    1.418
 fft3d_ps                          1201 14.6    0.372    0.476    1.256    1.328
 transfer_pw2rs                     487 13.2    0.006    0.006    1.310    1.318
 fft_wrap_pw1pw2_140                487 13.2    0.142    0.155    1.203    1.280
 dbcsr_dot_sd                      1205 11.9    0.049    0.059    0.834    1.242
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.166    1.170
 parallel_gemm_fm_cosma              81 10.0    1.166    1.170    1.166    1.170
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.102000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.311110
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             487.739392E+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                  62658.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060                 197481.
 MP_SendRecv         16779                  37093.
 MP_ISendRecv        16779                  37093.
 MP_Wait             23539
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.056    0.095   39.237   39.241
 qs_mol_dyn_low                       1  2.0    0.004    0.016   38.746   38.755
 qs_forces                           11  3.9    0.003    0.004   38.656   38.663
 qs_energies                         11  4.9    0.004    0.014   36.981   36.995
 scf_env_do_scf                      11  5.9    0.001    0.004   31.586   31.586
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   29.167   29.168
 dbcsr_multiply_generic            2286 12.5    0.101    0.108   22.014   22.353
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.559   20.784
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.559   20.784
 ot_scf_mini                        108  9.5    0.003    0.004   19.633   19.790
 multiply_cannon                   2286 13.5    0.210    0.218   16.895   18.385
 velocity_verlet                     10  3.0    0.002    0.008   18.289   18.292
 multiply_cannon_loop              2286 14.5    1.192    1.250   15.718   17.189
 ot_mini                            108 10.5    0.001    0.002   12.129   12.356
 mp_waitall_1                    200699 16.5    5.565   10.663    5.565   10.663
 qs_ot_get_derivative               108 11.5    0.001    0.002    9.759    9.918
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.075    4.039    9.405
 multiply_cannon_multrec          27432 15.5    1.821    4.201    6.140    8.937
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.772    6.915
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.017    6.772    6.915
 dbcsr_mm_accdrv_process          47894 16.0    3.542    5.605    4.237    6.352
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.964    6.096
 qs_ot_get_p                        119 10.4    0.001    0.001    4.598    4.811
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.714    4.558
 mp_sum_l                          7287 12.8    2.059    4.126    2.059    4.126
 init_scf_run                        11  5.9    0.000    0.001    4.117    4.118
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.117    4.117
 apply_preconditioner_dbcsr         119 12.6    0.000    0.001    3.011    4.042
 apply_single                       119 13.6    0.000    0.000    3.011    4.041
 sum_up_and_integrate               119 10.3    0.025    0.028    3.700    3.709
 integrate_v_rspace                 119 11.3    0.002    0.003    3.675    3.684
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.597    3.628
 calculate_rho_elec                 119  8.7    0.021    0.024    3.596    3.628
 make_m2s                          4572 13.5    0.052    0.054    2.634    2.988
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.959    2.978
 make_images                       4572 14.5    0.205    0.243    2.547    2.904
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.609    2.611
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.562    2.562
 init_scf_loop                       11  6.9    0.002    0.011    2.399    2.400
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.312    2.396
 ot_diis_step                       108 11.5    0.011    0.014    2.322    2.323
 multiply_cannon_sync_h2d         27432 15.5    1.702    2.299    1.702    2.299
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.249    2.250
 cp_fm_redistribute_end              50 14.0    1.140    2.226    1.143    2.228
 cp_fm_diag_elpa_base                50 14.0    1.053    2.132    1.081    2.176
 calculate_dm_sparse                119  9.5    0.000    0.001    2.064    2.144
 density_rs2pw                      119  9.7    0.004    0.004    1.897    1.981
 grid_integrate_task_list           119 12.3    1.842    1.957    1.842    1.957
 acc_transpose_blocks             27432 15.5    0.113    0.119    1.612    1.944
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.940    1.942
 jit_kernel_multiply                 10 16.3    0.637    1.938    0.637    1.938
 pw_transfer                       1439 11.6    0.065    0.069    1.812    1.844
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.732    1.773
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.721    1.754
 make_images_data                  4572 15.5    0.048    0.054    1.260    1.609
 prepare_preconditioner              11  7.9    0.000    0.000    1.501    1.528
 make_preconditioner                 11  8.9    0.000    0.001    1.501    1.528
 hybrid_alltoall_any               4725 16.4    0.054    0.116    1.114    1.499
 make_full_inverse_cholesky          11  9.9    0.000    0.001    1.403    1.459
 wfi_extrapolate                     11  7.9    0.001    0.001    1.449    1.449
 potential_pw2rs                    119 12.3    0.006    0.006    1.431    1.439
 fft_wrap_pw1pw2_140                487 13.2    0.160    0.168    1.370    1.404
 mp_alltoall_d11v                  2130 13.8    1.195    1.392    1.195    1.392
 fft3d_ps                          1201 14.6    0.514    0.571    1.356    1.386
 grid_collocate_task_list           119  9.7    1.285    1.358    1.285    1.358
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.247    1.255
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.195    1.242
 transfer_rs2pw                     487 10.6    0.005    0.006    1.120    1.225
 mp_sum_d                          4135 12.0    0.585    1.088    0.585    1.088
 mp_allgather_i34                  2286 14.5    0.596    1.027    0.596    1.027
 qs_energies_init_hamiltonians       11  5.9    0.002    0.010    0.993    1.000
 acc_transpose_blocks_sync        82296 16.5    0.814    0.941    0.814    0.941
 transfer_pw2rs                     487 13.2    0.005    0.005    0.903    0.911
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.871    0.884
 acc_transpose_blocks_kernels     27432 16.5    0.190    0.280    0.659    0.867
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.241000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.909091, yerr=1.083307
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             520.589312E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63490.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                1607811.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.040   31.953   31.955
 qs_mol_dyn_low                       1  2.0    0.003    0.004   31.642   31.662
 qs_forces                           11  3.9    0.003    0.003   31.578   31.580
 qs_energies                         11  4.9    0.002    0.003   30.028   30.030
 scf_env_do_scf                      11  5.9    0.000    0.001   25.242   25.242
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   22.852   22.852
 dbcsr_multiply_generic            2286 12.5    0.096    0.098   16.890   16.986
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.290   15.308
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.289   15.308
 velocity_verlet                     10  3.0    0.002    0.002   14.969   14.971
 ot_scf_mini                        108  9.5    0.002    0.002   14.534   14.554
 multiply_cannon                   2286 13.5    0.200    0.204   13.718   14.464
 multiply_cannon_loop              2286 14.5    0.860    0.886   12.970   13.710
 ot_mini                            108 10.5    0.001    0.001    9.016    9.041
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.542    7.562
 multiply_cannon_multrec          18288 15.5    1.874    2.900    7.006    7.398
 dbcsr_mm_accdrv_process          38222 16.0    4.925    5.867    5.038    5.933
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.914    5.929
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.914    5.929
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.207    5.222
 mp_waitall_1                    158411 16.6    2.612    3.712    2.612    3.712
 init_scf_run                        11  5.9    0.000    0.001    3.572    3.572
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.572    3.572
 sum_up_and_integrate               119 10.3    0.030    0.031    3.513    3.516
 integrate_v_rspace                 119 11.3    0.003    0.003    3.483    3.489
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.863    3.427
 qs_ot_get_p                        119 10.4    0.001    0.001    3.294    3.316
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.198    3.204
 calculate_rho_elec                 119  8.7    0.031    0.031    3.197    3.203
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.050    1.467    2.452
 init_scf_loop                       11  6.9    0.000    0.000    2.375    2.376
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.373    2.374
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.964    2.340
 apply_single                       119 13.6    0.000    0.000    1.964    2.340
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.207    2.215
 grid_integrate_task_list           119 12.3    1.809    1.934    1.809    1.934
 calculate_dm_sparse                119  9.5    0.000    0.000    1.905    1.914
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.910    1.910
 make_m2s                          4572 13.5    0.044    0.045    1.779    1.906
 density_rs2pw                      119  9.7    0.004    0.004    1.769    1.877
 make_images                       4572 14.5    0.192    0.204    1.695    1.822
 pw_transfer                       1439 11.6    0.065    0.069    1.794    1.803
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.704    1.716
 acc_transpose_blocks             18288 15.5    0.080    0.081    1.643    1.715
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.701    1.712
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.708    1.710
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.670    1.680
 cp_fm_diag_elpa_base                50 14.0    1.647    1.661    1.668    1.678
 prepare_preconditioner              11  7.9    0.000    0.000    1.620    1.621
 make_preconditioner                 11  8.9    0.000    0.000    1.620    1.621
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.477    1.561
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.538    1.543
 ot_diis_step                       108 11.5    0.011    0.011    1.461    1.461
 mp_sum_l                          7287 12.8    1.011    1.433    1.011    1.433
 fft_wrap_pw1pw2_140                487 13.2    0.213    0.218    1.382    1.394
 grid_collocate_task_list           119  9.7    1.234    1.304    1.234    1.304
 potential_pw2rs                    119 12.3    0.007    0.008    1.290    1.294
 fft3d_ps                          1201 14.6    0.532    0.550    1.268    1.279
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.244    1.247
 multiply_cannon_sync_h2d         18288 15.5    1.028    1.189    1.028    1.189
 wfi_extrapolate                     11  7.9    0.001    0.001    1.146    1.146
 transfer_rs2pw                     487 10.6    0.005    0.005    0.949    1.051
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.943    0.961
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    0.957    0.959
 make_images_data                  4572 15.5    0.047    0.051    0.759    0.908
 hybrid_alltoall_any               4725 16.4    0.058    0.116    0.657    0.842
 jit_kernel_multiply                  4 16.1    0.054    0.814    0.054    0.814
 acc_transpose_blocks_kernels     18288 16.5    0.220    0.227    0.802    0.814
 acc_transpose_blocks_sync        54864 16.5    0.742    0.810    0.742    0.810
 transfer_pw2rs                     487 13.2    0.004    0.004    0.780    0.782
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.776    0.778
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.674    0.757
 mp_alltoall_d11v                  2130 13.8    0.649    0.735    0.649    0.735
 cp_fm_cholesky_invert               11 10.9    0.678    0.682    0.678    0.682
 mp_alltoall_z22v                  1201 16.6    0.590    0.655    0.590    0.655
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.955000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.818182, yerr=1.402477
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             558.333952E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63489.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.062    0.146   37.218   37.219
 qs_mol_dyn_low                       1  2.0    0.003    0.014   36.722   36.734
 qs_forces                           11  3.9    0.017    0.072   36.663   36.664
 qs_energies                         11  4.9    0.007    0.029   34.875   34.883
 scf_env_do_scf                      11  5.9    0.001    0.002   29.515   29.516
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.009   26.142   26.142
 dbcsr_multiply_generic            2286 12.5    0.100    0.107   19.914   20.057
 velocity_verlet                     10  3.0    0.002    0.003   18.415   18.417
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.942   17.994
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.941   17.993
 ot_scf_mini                        108  9.5    0.002    0.003   16.909   16.960
 multiply_cannon                   2286 13.5    0.221    0.244   16.108   16.501
 multiply_cannon_loop              2286 14.5    1.549    1.649   15.130   15.493
 ot_mini                            108 10.5    0.001    0.001   10.372   10.430
 multiply_cannon_multrec          27432 15.5    2.456    3.125    9.033    9.321
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.497    8.548
 dbcsr_mm_accdrv_process          47916 15.9    5.960    7.633    6.474    7.808
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.312    6.367
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.312    6.366
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.598    5.646
 init_scf_run                        11  5.9    0.001    0.004    3.909    3.910
 scf_env_initial_rho_setup           11  6.9    0.004    0.005    3.908    3.909
 qs_ot_get_p                        119 10.4    0.001    0.001    3.667    3.739
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.061    3.548
 sum_up_and_integrate               119 10.3    0.035    0.037    3.494    3.503
 integrate_v_rspace                 119 11.3    0.003    0.005    3.459    3.469
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.331    3.374
 calculate_rho_elec                 119  8.7    0.040    0.046    3.331    3.373
 init_scf_loop                       11  6.9    0.001    0.003    3.353    3.353
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.201    2.650
 apply_single                       119 13.6    0.000    0.000    2.201    2.650
 prepare_preconditioner              11  7.9    0.000    0.001    2.523    2.531
 make_preconditioner                 11  8.9    0.000    0.002    2.523    2.531
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.515    2.519
 acc_transpose_blocks             27432 15.5    0.120    0.127    2.440    2.511
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.134    2.457
 make_m2s                          4572 13.5    0.054    0.056    2.292    2.404
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.373    2.400
 make_images                       4572 14.5    0.274    0.333    2.185    2.296
 qs_ot_p2m_diag                      50 11.0    0.016    0.024    2.237    2.249
 mp_waitall_1                    137007 16.6    1.666    2.228    1.666    2.228
 calculate_dm_sparse                119  9.5    0.000    0.000    2.152    2.204
 pw_transfer                       1439 11.6    0.065    0.069    1.919    1.956
 grid_integrate_task_list           119 12.3    1.830    1.908    1.830    1.908
 density_rs2pw                      119  9.7    0.004    0.004    1.793    1.899
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.827    1.867
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.866    1.867
 ot_diis_step                       108 11.5    0.012    0.012    1.833    1.833
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.828    1.829
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.654    1.666
 mp_sum_l                          7287 12.8    1.113    1.656    1.113    1.656
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.571    1.580
 cp_fm_diag_elpa_base                50 14.0    1.536    1.553    1.568    1.577
 fft_wrap_pw1pw2_140                487 13.2    0.246    0.259    1.508    1.552
 acc_transpose_blocks_sync        82296 16.5    1.459    1.524    1.459    1.524
 fft3d_ps                          1201 14.6    0.560    0.613    1.345    1.369
 grid_collocate_task_list           119  9.7    1.251    1.339    1.251    1.339
 wfi_extrapolate                     11  7.9    0.001    0.001    1.336    1.336
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.299    1.314
 potential_pw2rs                    119 12.3    0.009    0.010    1.278    1.282
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.250    1.258
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.042    0.693    1.167
 qs_energies_init_hamiltonians       11  5.9    0.001    0.005    1.149    1.156
 cp_fm_upper_to_full                 72 14.2    0.806    1.147    0.806    1.147
 transfer_rs2pw                     487 10.6    0.005    0.005    0.959    1.078
 jit_kernel_multiply                  6 15.9    0.448    1.074    0.448    1.074
 dbcsr_complete_redistribute        329 12.2    0.128    0.191    0.797    1.068
 make_images_data                  4572 15.5    0.047    0.052    0.848    0.966
 hybrid_alltoall_any               4725 16.4    0.065    0.155    0.744    0.903
 build_core_hamiltonian_matrix_      11  4.9    0.002    0.010    0.802    0.891
 mp_alltoall_d11v                  2130 13.8    0.744    0.873    0.744    0.873
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.599    0.862
 acc_transpose_blocks_kernels     27432 16.5    0.275    0.283    0.831    0.846
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.804    0.809
 cp_fm_cholesky_invert               11 10.9    0.754    0.757    0.754    0.757
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.219000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.363636, yerr=2.603240
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             610.713600E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63488.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.029   28.886   28.887
 qs_mol_dyn_low                       1  2.0    0.003    0.006   28.606   28.617
 qs_forces                           11  3.9    0.002    0.002   28.498   28.504
 qs_energies                         11  4.9    0.001    0.002   26.804   26.811
 scf_env_do_scf                      11  5.9    0.000    0.001   21.639   21.639
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   19.210   19.211
 velocity_verlet                     10  3.0    0.007    0.008   14.559   14.564
 dbcsr_multiply_generic            2286 12.5    0.093    0.098   13.168   13.245
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.692   11.715
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.691   11.714
 multiply_cannon                   2286 13.5    0.222    0.228   10.630   11.126
 ot_scf_mini                        108  9.5    0.002    0.002   10.984   11.009
 multiply_cannon_loop              2286 14.5    0.647    0.678    9.717    9.887
 ot_mini                            108 10.5    0.001    0.001    6.344    6.375
 multiply_cannon_multrec           9144 15.5    1.755    1.991    6.148    6.365
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.707    5.731
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.707    5.731
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.075    5.097
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.065    5.090
 dbcsr_mm_accdrv_process          12550 15.8    3.585    4.297    4.283    4.351
 init_scf_run                        11  5.9    0.000    0.001    3.704    3.704
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.704    3.704
 sum_up_and_integrate               119 10.3    0.037    0.041    3.409    3.412
 integrate_v_rspace                 119 11.3    0.003    0.006    3.372    3.376
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.270    3.277
 calculate_rho_elec                 119  8.7    0.060    0.061    3.270    3.277
 qs_ot_get_p                        119 10.4    0.001    0.001    2.777    2.807
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.562    2.563
 init_scf_loop                       11  6.9    0.000    0.000    2.409    2.410
 pw_transfer                       1439 11.6    0.065    0.068    1.935    1.945
 grid_integrate_task_list           119 12.3    1.866    1.926    1.866    1.926
 make_m2s                          4572 13.5    0.033    0.035    1.768    1.918
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.842    1.855
 calculate_dm_sparse                119  9.5    0.000    0.000    1.819    1.836
 make_images                       4572 14.5    0.268    0.300    1.680    1.829
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.814    1.817
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.727    1.746
 density_rs2pw                      119  9.7    0.004    0.004    1.661    1.732
 mp_waitall_1                    115863 16.7    1.243    1.701    1.243    1.701
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.698    1.699
 prepare_preconditioner              11  7.9    0.000    0.000    1.682    1.687
 make_preconditioner                 11  8.9    0.000    0.000    1.682    1.687
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.576    1.603
 acc_transpose_blocks              9144 15.5    0.041    0.043    1.526    1.580
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.572    1.572
 fft_wrap_pw1pw2_140                487 13.2    0.323    0.331    1.523    1.537
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.483    1.490
 jit_kernel_multiply                  8 15.5    0.658    1.433    0.658    1.433
 grid_collocate_task_list           119  9.7    1.297    1.354    1.297    1.354
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.341    1.353
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.309    1.317
 cp_fm_diag_elpa_base                50 14.0    1.282    1.300    1.307    1.316
 ot_diis_step                       108 11.5    0.013    0.013    1.267    1.267
 fft3d_ps                          1201 14.6    0.558    0.570    1.256    1.266
 qs_energies_init_hamiltonians       11  5.9    0.004    0.007    1.242    1.248
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.207    1.243
 apply_single                       119 13.6    0.000    0.000    1.207    1.243
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.208    1.213
 potential_pw2rs                    119 12.3    0.010    0.011    1.194    1.198
 wfi_extrapolate                     11  7.9    0.001    0.001    1.091    1.091
 hybrid_alltoall_any               4725 16.4    0.065    0.175    0.738    0.943
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.873    0.921
 make_images_data                  4572 15.5    0.041    0.046    0.751    0.906
 cp_fm_cholesky_invert               11 10.9    0.844    0.847    0.844    0.847
 transfer_rs2pw                     487 10.6    0.004    0.004    0.754    0.827
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.812    0.818
 mp_alltoall_d11v                  2130 13.8    0.750    0.803    0.750    0.803
 acc_transpose_blocks_sync        27432 16.5    0.725    0.775    0.725    0.775
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.753    0.757
 acc_transpose_blocks_kernels      9144 16.5    0.119    0.121    0.744    0.747
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.686    0.726
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    0.335    0.691
 mp_allgather_i34                  2286 14.5    0.225    0.639    0.225    0.639
 transfer_pw2rs                     487 13.2    0.003    0.004    0.637    0.638
 jit_kernel_transpose                 5 15.6    0.626    0.629    0.626    0.629
 mp_alltoall_z22v                  1201 16.6    0.571    0.599    0.571    0.599
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.887000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=580.181818, yerr=3.379569
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             780.189696E+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                  63723.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.043   42.616   42.618
 qs_mol_dyn_low                       1  2.0    0.003    0.004   42.239   42.247
 qs_forces                           11  3.9    0.004    0.014   42.157   42.159
 qs_energies                         11  4.9    0.002    0.005   40.156   40.162
 scf_env_do_scf                      11  5.9    0.001    0.001   34.200   34.201
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   26.479   26.481
 velocity_verlet                     10  3.0    0.002    0.002   23.779   23.785
 dbcsr_multiply_generic            2286 12.5    0.101    0.105   18.985   19.242
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.160   17.262
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.159   17.261
 multiply_cannon                   2286 13.5    0.297    0.301   15.149   16.103
 ot_scf_mini                        108  9.5    0.002    0.002   16.001   16.101
 multiply_cannon_loop              2286 14.5    0.871    0.882   13.904   14.883
 ot_mini                            108 10.5    0.001    0.001    9.786    9.903
 multiply_cannon_multrec           9144 15.5    3.396    4.743    8.906    9.038
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.755    7.856
 init_scf_loop                       11  6.9    0.000    0.000    7.695    7.698
 rebuild_ks_matrix                  119  8.3    0.000    0.001    7.058    7.201
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.057    7.201
 prepare_preconditioner              11  7.9    0.000    0.000    6.735    6.749
 make_preconditioner                 11  8.9    0.000    0.000    6.735    6.749
 dbcsr_mm_accdrv_process          12550 15.8    4.513    5.913    5.371    6.696
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.284    6.631
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.358    6.488
 cp_fm_upper_to_full                 72 14.2    3.159    4.558    3.159    4.558
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.975    3.981
 calculate_rho_elec                 119  8.7    0.118    0.121    3.975    3.981
 init_scf_run                        11  5.9    0.000    0.001    3.874    3.874
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.874    3.874
 sum_up_and_integrate               119 10.3    0.065    0.066    3.780    3.786
 integrate_v_rspace                 119 11.3    0.004    0.004    3.715    3.722
 qs_ot_get_p                        119 10.4    0.001    0.001    3.313    3.450
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.803    3.199
 mp_waitall_1                     94719 16.7    2.158    3.102    2.158    3.102
 dbcsr_complete_redistribute        329 12.2    0.287    0.293    1.978    2.813
 pw_transfer                       1439 11.6    0.069    0.070    2.544    2.548
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.678    2.499
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.177    2.484
 apply_single                       119 13.6    0.000    0.000    2.177    2.484
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.445    2.449
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.427    2.428
 make_m2s                          4572 13.5    0.038    0.038    2.270    2.413
 calculate_dm_sparse                119  9.5    0.000    0.000    2.309    2.328
 make_images                       4572 14.5    0.356    0.390    2.149    2.292
 mp_alltoall_i22                    627 13.8    1.422    2.265    1.422    2.265
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.446    2.261
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.022    1.305    2.186
 grid_integrate_task_list           119 12.3    2.081    2.123    2.081    2.123
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.050    2.100
 fft_wrap_pw1pw2_140                487 13.2    0.576    0.582    2.076    2.080
 density_rs2pw                      119  9.7    0.004    0.004    2.003    2.032
 ot_diis_step                       108 11.5    0.014    0.014    2.005    2.005
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    1.945    1.947
 acc_transpose_blocks              9144 15.5    0.044    0.045    1.849    1.864
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.850    1.850
 qs_energies_init_hamiltonians       11  5.9    0.002    0.003    1.790    1.793
 mp_sum_l                          7287 12.8    1.021    1.716    1.021    1.716
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.592    1.636
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.588    1.588
 grid_collocate_task_list           119  9.7    1.522    1.559    1.522    1.559
 fft3d_ps                          1201 14.6    0.596    0.607    1.541    1.544
 wfi_extrapolate                     11  7.9    0.001    0.001    1.383    1.383
 cp_fm_cholesky_invert               11 10.9    1.375    1.378    1.375    1.378
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.307    1.329
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.317    1.326
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.313    1.313
 cp_fm_diag_elpa_base                50 14.0    1.168    1.222    1.312    1.312
 potential_pw2rs                    119 12.3    0.014    0.014    1.233    1.235
 hybrid_alltoall_any               4725 16.4    0.090    0.151    1.034    1.228
 mp_alltoall_d11v                  2130 13.8    1.160    1.190    1.160    1.190
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.116    1.133
 acc_transpose_blocks_sync        27432 16.5    1.109    1.125    1.109    1.125
 make_images_data                  4572 15.5    0.046    0.049    0.934    1.104
 jit_kernel_multiply                  6 15.5    0.829    1.071    0.829    1.071
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.995    1.060
 qs_create_task_list                 11  7.9    0.001    0.003    0.935    0.947
 generate_qs_task_list               11  8.9    0.368    0.387    0.933    0.945
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.909    0.923
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.618000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=730.181818, yerr=13.272105
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             501.280768E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                1383689.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.034   81.781   81.782
 qs_mol_dyn_low                       1  2.0    0.003    0.003   81.510   81.519
 qs_forces                           11  3.9    0.003    0.003   81.444   81.445
 qs_energies                         11  4.9    0.001    0.001   78.584   78.613
 scf_env_do_scf                      11  5.9    0.001    0.001   69.572   69.575
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.074   64.074
 dbcsr_multiply_generic            2055 12.4    0.106    0.109   51.048   51.347
 qs_scf_new_mos                      99  7.5    0.001    0.001   47.185   47.320
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   47.185   47.319
 ot_scf_mini                         99  9.5    0.002    0.002   44.836   44.936
 multiply_cannon                   2055 13.4    0.184    0.190   42.666   43.607
 velocity_verlet                     10  3.0    0.002    0.007   43.201   43.202
 multiply_cannon_loop              2055 14.4    1.807    1.853   41.676   42.707
 ot_mini                             99 10.5    0.001    0.001   26.613   26.712
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.830   19.938
 multiply_cannon_multrec          49320 15.4   11.411   12.115   17.402   18.179
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.417   14.543
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.013   14.417   14.543
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.641   12.754
 mp_waitall_1                    220248 16.4   10.785   11.905   10.785   11.905
 multiply_cannon_sync_h2d         49320 15.4    9.617   10.231    9.617   10.231
 qs_ot_get_p                        110 10.4    0.001    0.001    9.788    9.886
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.779    8.327
 multiply_cannon_metrocomm3       49320 15.4    0.085    0.088    6.577    8.122
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.208    7.714
 apply_single                       110 13.6    0.000    0.000    7.207    7.714
 sum_up_and_integrate               110 10.3    0.036    0.043    6.945    6.956
 init_scf_run                        11  5.9    0.000    0.001    6.955    6.956
 scf_env_initial_rho_setup           11  6.9    0.006    0.014    6.955    6.956
 integrate_v_rspace                 110 11.3    0.003    0.004    6.909    6.928
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.570    6.592
 ot_diis_step                        99 11.5    0.006    0.006    6.584    6.584
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.229    6.355
 calculate_rho_elec                 110  8.6    0.021    0.024    6.229    6.354
 dbcsr_mm_accdrv_process          87628 16.1    3.033    3.137    5.860    6.169
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.713    5.713
 init_scf_loop                       11  6.9    0.000    0.000    5.472    5.472
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.317    5.384
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.152    5.181
 cp_fm_diag_elpa_base                48 14.0    5.139    5.168    5.151    5.180
 mp_sum_l                          6594 12.7    4.003    4.754    4.003    4.754
 make_m2s                          4110 13.4    0.060    0.066    3.922    4.056
 wfi_extrapolate                     11  7.9    0.001    0.001    4.017    4.017
 make_images                       4110 14.4    0.177    0.190    3.827    3.963
 calculate_dm_sparse                110  9.5    0.001    0.001    3.716    3.794
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.753    3.757
 multiply_cannon_metrocomm1       49320 15.4    0.067    0.070    2.357    3.576
 density_rs2pw                      110  9.6    0.004    0.005    3.286    3.442
 grid_integrate_task_list           110 12.3    3.243    3.424    3.243    3.424
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.291    3.345
 prepare_preconditioner              11  7.9    0.000    0.000    3.301    3.316
 make_preconditioner                 11  8.9    0.000    0.000    3.301    3.316
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.153    3.194
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.088    3.134
 pw_transfer                       1331 11.6    0.055    0.064    3.003    3.080
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    2.914    2.989
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.837    2.845
 acc_transpose_blocks             49320 15.4    0.218    0.225    2.591    2.649
 fft_wrap_pw1pw2_140                451 13.1    0.389    0.431    2.497    2.586
 potential_pw2rs                    110 12.3    0.006    0.006    2.551    2.572
 jit_kernel_multiply                 13 15.9    2.548    2.564    2.548    2.564
 mp_alltoall_d11v                  2046 13.8    2.020    2.550    2.020    2.550
 grid_collocate_task_list           110  9.6    2.159    2.291    2.159    2.291
 fft3d_ps                          1111 14.6    0.796    0.888    2.210    2.276
 mp_waitany                       14300 13.8    1.803    2.063    1.803    2.063
 transfer_rs2pw                     451 10.6    0.005    0.006    1.870    2.045
 make_images_data                  4110 15.4    0.044    0.047    1.785    1.926
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.907    1.922
 hybrid_alltoall_any               4261 16.3    0.084    0.481    1.552    1.862
 mp_sum_d                          3889 11.9    1.355    1.794    1.355    1.794
 cp_fm_cholesky_invert               11 10.9    1.787    1.790    1.787    1.790
 transfer_pw2rs                     451 13.1    0.006    0.007    1.736    1.744
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.655    1.680
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.782000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.272727, yerr=2.699862
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             594.038784E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66430.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                1347556.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.073    0.090   68.691   68.704
 qs_mol_dyn_low                       1  2.0    0.003    0.004   68.134   68.160
 qs_forces                           11  3.9    0.022    0.059   68.057   68.058
 qs_energies                         11  4.9    0.019    0.083   64.701   64.722
 scf_env_do_scf                      11  5.9    0.001    0.004   55.984   55.988
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.008   48.488   48.492
 dbcsr_multiply_generic            2055 12.4    0.115    0.118   37.633   37.802
 velocity_verlet                     10  3.0    0.002    0.005   35.648   35.650
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.817   32.963
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.817   32.962
 multiply_cannon                   2055 13.4    0.223    0.246   31.138   32.119
 ot_scf_mini                         99  9.5    0.003    0.004   31.157   31.287
 multiply_cannon_loop              2055 14.4    1.166    1.198   30.036   30.885
 ot_mini                             99 10.5    0.001    0.001   18.236   18.385
 multiply_cannon_multrec          24660 15.4    6.991    8.263   14.038   15.405
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.453   13.594
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.453   13.594
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.479   12.612
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.814   11.941
 mp_waitall_1                    176588 16.5    7.459    9.840    7.459    9.840
 multiply_cannon_metrocomm3       24660 15.4    0.072    0.076    5.120    7.650
 multiply_cannon_sync_h2d         24660 15.4    6.382    7.594    6.382    7.594
 init_scf_loop                       11  6.9    0.002    0.011    7.461    7.466
 dbcsr_mm_accdrv_process          52282 16.1    5.594    6.305    6.876    7.182
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.447    7.051
 apply_single                       110 13.6    0.000    0.001    6.447    7.051
 qs_ot_get_p                        110 10.4    0.001    0.001    6.350    6.494
 sum_up_and_integrate               110 10.3    0.053    0.060    6.341    6.356
 integrate_v_rspace                 110 11.3    0.002    0.003    6.288    6.304
 init_scf_run                        11  5.9    0.000    0.001    6.130    6.130
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.129    6.130
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.798    5.811
 calculate_rho_elec                 110  8.6    0.039    0.047    5.798    5.811
 ot_diis_step                        99 11.5    0.010    0.010    5.712    5.712
 prepare_preconditioner              11  7.9    0.000    0.001    5.424    5.455
 make_preconditioner                 11  8.9    0.001    0.002    5.424    5.455
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.710    5.417
 make_full_inverse_cholesky          11  9.9    0.000    0.002    5.006    5.159
 qs_ot_p2m_diag                      48 11.0    0.029    0.045    4.466    4.487
 make_m2s                          4110 13.4    0.056    0.061    4.158    4.477
 make_images                       4110 14.4    0.406    0.463    4.051    4.368
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.006    4.007
 pw_transfer                       1331 11.6    0.066    0.075    3.494    3.628
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.387    3.525
 wfi_extrapolate                     11  7.9    0.001    0.001    3.474    3.474
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.454    3.465
 cp_fm_diag_elpa_base                48 14.0    3.409    3.429    3.451    3.462
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.250    3.334
 grid_integrate_task_list           110 12.3    3.180    3.325    3.180    3.325
 density_rs2pw                      110  9.6    0.004    0.005    3.056    3.261
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.231    3.232
 fft_wrap_pw1pw2_140                451 13.1    0.459    0.473    2.927    3.070
 calculate_dm_sparse                110  9.5    0.001    0.001    2.962    2.992
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.886    2.937
 make_images_data                  4110 15.4    0.049    0.052    2.285    2.635
 fft3d_ps                          1111 14.6    1.110    1.335    2.485    2.631
 hybrid_alltoall_any               4261 16.3    0.107    0.466    1.947    2.614
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.558    2.560
 cp_fm_cholesky_invert               11 10.9    2.497    2.503    2.497    2.503
 mp_sum_l                          6594 12.7    1.736    2.457    1.736    2.457
 grid_collocate_task_list           110  9.6    2.173    2.301    2.173    2.301
 potential_pw2rs                    110 12.3    0.008    0.009    2.202    2.215
 jit_kernel_multiply                 11 16.3    0.918    2.110    0.918    2.110
 qs_energies_init_hamiltonians       11  5.9    0.001    0.008    1.998    2.018
 acc_transpose_blocks             24660 15.4    0.115    0.119    1.980    2.007
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.951    1.978
 multiply_cannon_metrocomm4       22605 15.4    0.078    0.086    0.773    1.841
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.799    1.813
 mp_alltoall_d11v                  2046 13.8    1.687    1.795    1.687    1.795
 mp_irecv_dv                      57340 16.2    0.644    1.617    0.644    1.617
 transfer_rs2pw                     451 10.6    0.006    0.008    1.466    1.615
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.535    1.546
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.389    1.493
 mp_allgather_i34                  2055 14.4    0.409    1.446    0.409    1.446
 mp_waitany                       10164 13.8    1.225    1.420    1.225    1.420
 dbcsr_complete_redistribute        325 12.2    0.242    0.297    1.133    1.396
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.704000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=562.272727, yerr=7.136219
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             666.619904E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66421.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.034    0.067   60.202   60.204
 qs_mol_dyn_low                       1  2.0    0.003    0.003   59.764   59.774
 qs_forces                           11  3.9    0.003    0.003   59.699   59.700
 qs_energies                         11  4.9    0.009    0.067   56.504   56.515
 scf_env_do_scf                      11  5.9    0.001    0.001   48.453   48.453
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   39.951   39.952
 velocity_verlet                     10  3.0    0.001    0.002   32.498   32.500
 dbcsr_multiply_generic            2055 12.4    0.106    0.111   28.790   29.122
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.328   25.440
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.328   25.440
 ot_scf_mini                         99  9.5    0.002    0.003   24.068   24.192
 multiply_cannon                   2055 13.4    0.213    0.225   22.430   23.637
 multiply_cannon_loop              2055 14.4    0.814    0.849   21.368   22.399
 ot_mini                             99 10.5    0.001    0.001   13.734   13.858
 rebuild_ks_matrix                  110  8.3    0.000    0.001   12.150   12.319
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   12.149   12.318
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.699   10.848
 multiply_cannon_multrec          16440 15.4    3.504    4.297    9.707   10.539
 mp_waitall_1                    139946 16.5    7.082    9.895    7.082    9.895
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.274    9.394
 init_scf_loop                       11  6.9    0.001    0.003    8.468    8.469
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.048    4.580    7.248
 prepare_preconditioner              11  7.9    0.000    0.000    6.704    6.722
 make_preconditioner                 11  8.9    0.001    0.008    6.704    6.722
 make_full_inverse_cholesky          11  9.9    0.000    0.001    5.996    6.348
 sum_up_and_integrate               110 10.3    0.061    0.062    6.292    6.306
 integrate_v_rspace                 110 11.3    0.003    0.003    6.231    6.245
 dbcsr_mm_accdrv_process          34862 16.1    5.338    5.709    6.047    6.154
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.717    5.728
 calculate_rho_elec                 110  8.6    0.058    0.059    5.717    5.727
 qs_ot_get_p                        110 10.4    0.001    0.001    5.497    5.646
 init_scf_run                        11  5.9    0.000    0.001    5.569    5.569
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.569    5.569
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.982    5.406
 apply_single                       110 13.6    0.000    0.000    4.982    5.406
 make_m2s                          4110 13.4    0.049    0.051    4.168    4.439
 ot_diis_step                        99 11.5    0.011    0.011    4.430    4.430
 make_images                       4110 14.4    0.397    0.518    4.055    4.324
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.852    3.857
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.126    3.795
 multiply_cannon_sync_h2d         16440 15.4    3.194    3.762    3.194    3.762
 pw_transfer                       1331 11.6    0.066    0.073    3.567    3.579
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.480    3.480
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.460    3.474
 grid_integrate_task_list           110 12.3    3.205    3.367    3.205    3.367
 density_rs2pw                      110  9.6    0.004    0.005    2.957    3.124
 fft_wrap_pw1pw2_140                451 13.1    0.579    0.588    2.989    3.005
 wfi_extrapolate                     11  7.9    0.001    0.001    2.985    2.985
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.944    2.953
 cp_fm_diag_elpa_base                48 14.0    2.879    2.907    2.943    2.952
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.845    2.847
 make_images_data                  4110 15.4    0.045    0.050    2.315    2.668
 cp_fm_cholesky_invert               11 10.9    2.617    2.623    2.617    2.623
 hybrid_alltoall_any               4261 16.3    0.109    0.383    2.062    2.605
 calculate_dm_sparse                110  9.5    0.001    0.001    2.542    2.574
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.498    2.560
 multiply_cannon_metrocomm4       14385 15.4    0.048    0.052    0.928    2.545
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.448    2.519
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.491    2.492
 fft3d_ps                          1111 14.6    1.100    1.110    2.403    2.422
 mp_irecv_dv                      48980 15.7    0.853    2.407    0.853    2.407
 grid_collocate_task_list           110  9.6    2.225    2.391    2.225    2.391
 mp_sum_l                          6594 12.7    1.582    2.182    1.582    2.182
 potential_pw2rs                    110 12.3    0.011    0.011    2.117    2.123
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.992    1.993
 mp_alltoall_d11v                  2046 13.8    1.806    1.967    1.806    1.967
 dbcsr_complete_redistribute        325 12.2    0.330    0.389    1.480    1.937
 cp_fm_upper_to_full                 70 14.2    1.362    1.742    1.362    1.742
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.646    1.665
 acc_transpose_blocks             16440 15.4    0.077    0.079    1.569    1.610
 cp_fm_cholesky_decompose            22 10.9    1.538    1.562    1.538    1.562
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.466    1.480
 build_core_hamiltonian_matrix_      11  4.9    0.002    0.009    1.381    1.465
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.022    1.454
 transfer_rs2pw                     451 10.6    0.005    0.006    1.279    1.451
 mp_allgather_i34                  2055 14.4    0.372    1.431    0.372    1.431
 mp_waitany                       17072 13.8    1.155    1.312    1.155    1.312
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.301    1.309
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.204000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.909091, yerr=8.532873
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             732.274688E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66419.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.047   66.232   66.234
 qs_mol_dyn_low                       1  2.0    0.003    0.003   65.942   65.953
 qs_forces                           11  3.9    0.004    0.005   65.880   65.881
 qs_energies                         11  4.9    0.001    0.001   62.486   62.490
 scf_env_do_scf                      11  5.9    0.000    0.001   54.021   54.024
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   42.523   42.524
 velocity_verlet                     10  3.0    0.002    0.002   37.161   37.163
 dbcsr_multiply_generic            2055 12.4    0.113    0.120   31.257   31.487
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.893   28.005
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.892   28.004
 ot_scf_mini                         99  9.5    0.002    0.003   26.207   26.309
 multiply_cannon                   2055 13.4    0.240    0.258   24.096   25.423
 multiply_cannon_loop              2055 14.4    1.436    1.501   22.645   23.385
 ot_mini                             99 10.5    0.001    0.001   15.154   15.284
 multiply_cannon_multrec          24660 15.4    4.158    6.904   13.313   14.604
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.021   12.132
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.021   12.131
 init_scf_loop                       11  6.9    0.000    0.000   11.457   11.458
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.996   11.109
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.623   10.722
 dbcsr_mm_accdrv_process          52304 16.0    7.799    9.294    8.996    9.977
 prepare_preconditioner              11  7.9    0.000    0.000    9.714    9.732
 make_preconditioner                 11  8.9    0.000    0.000    9.714    9.732
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.970    9.417
 sum_up_and_integrate               110 10.3    0.068    0.071    6.258    6.274
 integrate_v_rspace                 110 11.3    0.003    0.003    6.190    6.205
 mp_waitall_1                    121746 16.5    4.389    6.191    4.389    6.191
 qs_ot_get_p                        110 10.4    0.001    0.001    5.870    6.017
 make_m2s                          4110 13.4    0.060    0.063    5.540    5.943
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.808    5.817
 calculate_rho_elec                 110  8.6    0.078    0.081    5.807    5.816
 make_images                       4110 14.4    0.577    0.697    5.399    5.798
 init_scf_run                        11  5.9    0.000    0.001    5.741    5.742
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.741    5.741
 cp_fm_upper_to_full                 70 14.2    3.319    4.810    3.319    4.810
 ot_diis_step                        99 11.5    0.011    0.012    4.120    4.120
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.043    4.106
 apply_single                       110 13.6    0.000    0.000    4.043    4.105
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.988    4.005
 dbcsr_complete_redistribute        325 12.2    0.421    0.493    2.645    3.770
 pw_transfer                       1331 11.6    0.065    0.075    3.637    3.669
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.569    3.616
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.530    3.566
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.387    3.450
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.419    3.420
 grid_integrate_task_list           110 12.3    3.270    3.415    3.270    3.415
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.127    3.232
 hybrid_alltoall_any               4261 16.3    0.123    0.458    2.315    3.213
 multiply_cannon_metrocomm3       24660 15.4    0.038    0.039    1.420    3.207
 make_images_data                  4110 15.4    0.049    0.053    2.785    3.184
 calculate_dm_sparse                110  9.5    0.001    0.001    3.057    3.093
 fft_wrap_pw1pw2_140                451 13.1    0.607    0.631    3.037    3.077
 density_rs2pw                      110  9.6    0.004    0.004    2.922    3.058
 wfi_extrapolate                     11  7.9    0.001    0.001    3.009    3.009
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.965    2.966
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.878    2.888
 cp_fm_diag_elpa_base                48 14.0    2.730    2.785    2.876    2.886
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.735    2.825
 mp_alltoall_i22                    605 13.7    1.636    2.794    1.636    2.794
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.639    2.640
 acc_transpose_blocks             24660 15.4    0.115    0.120    2.537    2.638
 cp_fm_cholesky_invert               11 10.9    2.621    2.629    2.621    2.629
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.571    2.603
 multiply_cannon_sync_h2d         24660 15.4    2.354    2.562    2.354    2.562
 fft3d_ps                          1111 14.6    1.087    1.118    2.415    2.429
 grid_collocate_task_list           110  9.6    2.263    2.424    2.263    2.424
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.229    2.229
 potential_pw2rs                    110 12.3    0.013    0.013    2.027    2.035
 mp_alltoall_d11v                  2046 13.8    1.790    1.987    1.790    1.987
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.801    1.837
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.614    1.711
 mp_allgather_i34                  2055 14.4    0.530    1.704    0.530    1.704
 cp_fm_cholesky_decompose            22 10.9    1.623    1.679    1.623    1.679
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.638    1.648
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.614    1.631
 jit_kernel_multiply                  8 15.8    0.853    1.599    0.853    1.599
 multiply_cannon_metrocomm4       20550 15.4    0.062    0.066    0.848    1.549
 acc_transpose_blocks_sync        73980 16.4    1.434    1.535    1.434    1.535
 mp_irecv_dv                      62702 16.1    0.743    1.467    0.743    1.467
 mp_sum_l                          6594 12.7    0.941    1.457    0.941    1.457
 transfer_rs2pw                     451 10.6    0.005    0.006    1.174    1.326
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.234000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.090909, yerr=7.971022
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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             846.766080E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66417.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.029   54.639   54.641
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.381   54.390
 qs_forces                           11  3.9    0.003    0.003   54.296   54.299
 qs_energies                         11  4.9    0.001    0.002   50.642   50.650
 scf_env_do_scf                      11  5.9    0.000    0.001   42.461   42.461
 scf_env_do_scf_inner_loop           99  6.5    0.007    0.014   34.906   34.907
 velocity_verlet                     10  3.0    0.022    0.023   30.840   30.843
 dbcsr_multiply_generic            2055 12.4    0.105    0.109   23.121   23.328
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.539   20.613
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.539   20.612
 ot_scf_mini                         99  9.5    0.002    0.002   19.303   19.350
 multiply_cannon                   2055 13.4    0.240    0.250   17.715   18.784
 multiply_cannon_loop              2055 14.4    0.603    0.625   16.504   16.879
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.498   11.541
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   11.498   11.540
 ot_mini                             99 10.5    0.001    0.001   10.779   10.819
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.227   10.265
 multiply_cannon_multrec           8220 15.4    3.200    4.643    7.633    8.863
 init_scf_loop                       11  6.9    0.000    0.000    7.509    7.510
 mp_waitall_1                    103326 16.6    5.822    7.390    5.822    7.390
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.991    7.036
 sum_up_and_integrate               110 10.3    0.080    0.082    6.161    6.174
 integrate_v_rspace                 110 11.3    0.004    0.004    6.081    6.093
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.883    5.900
 calculate_rho_elec                 110  8.6    0.114    0.114    5.883    5.899
 prepare_preconditioner              11  7.9    0.000    0.000    5.880    5.885
 make_preconditioner                 11  8.9    0.000    0.000    5.880    5.885
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.475    5.550
 dbcsr_mm_accdrv_process          17442 15.9    3.177    4.203    4.293    5.241
 init_scf_run                        11  5.9    0.000    0.001    5.048    5.048
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.048    5.048
 qs_ot_get_p                        110 10.4    0.001    0.001    4.615    4.672
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.020    3.094    4.569
 make_m2s                          4110 13.4    0.038    0.039    4.084    4.277
 make_images                       4110 14.4    0.647    0.706    3.954    4.144
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.797    3.874
 apply_single                       110 13.6    0.000    0.000    3.797    3.874
 pw_transfer                       1331 11.6    0.065    0.070    3.777    3.786
 ot_diis_step                        99 11.5    0.012    0.014    3.767    3.767
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.670    3.682
 grid_integrate_task_list           110 12.3    3.387    3.512    3.387    3.512
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.278    3.281
 fft_wrap_pw1pw2_140                451 13.1    0.779    0.791    3.192    3.205
 density_rs2pw                      110  9.6    0.004    0.005    2.855    3.025
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    2.943    2.944
 cp_fm_cholesky_invert               11 10.9    2.823    2.826    2.823    2.826
 qs_energies_init_hamiltonians       11  5.9    0.003    0.010    2.682    2.685
 wfi_extrapolate                     11  7.9    0.001    0.001    2.665    2.665
 hybrid_alltoall_any               4261 16.3    0.200    0.850    2.189    2.557
 grid_collocate_task_list           110  9.6    2.364    2.541    2.364    2.541
 calculate_dm_sparse                110  9.5    0.001    0.001    2.470    2.508
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.485    2.486
 multiply_cannon_sync_h2d          8220 15.4    2.352    2.461    2.352    2.461
 make_images_data                  4110 15.4    0.040    0.046    2.159    2.413
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.390    2.397
 cp_fm_diag_elpa_base                48 14.0    2.335    2.356    2.388    2.395
 fft3d_ps                          1111 14.6    1.138    1.163    2.332    2.350
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.288    2.290
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.124    2.144
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.003    2.041
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.786    2.015
 potential_pw2rs                    110 12.3    0.016    0.016    1.913    1.916
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.877    1.901
 mp_alltoall_d11v                  2046 13.8    1.696    1.830    1.696    1.830
 cp_fm_cholesky_decompose            22 10.9    1.624    1.641    1.624    1.641
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.504    1.618
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.601    1.605
 dbcsr_complete_redistribute        325 12.2    0.567    0.588    1.398    1.482
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.436    1.446
 mp_allgather_i34                  2055 14.4    0.379    1.402    0.379    1.402
 acc_transpose_blocks              8220 15.4    0.039    0.041    1.359    1.395
 multiply_cannon_metrocomm4        6165 15.4    0.019    0.021    0.485    1.390
 mp_irecv_dv                      24056 15.7    0.458    1.346    0.458    1.346
 qs_create_task_list                 11  7.9    0.001    0.001    1.211    1.308
 generate_qs_task_list               11  8.9    0.375    0.444    1.210    1.307
 transfer_rs2pw                     451 10.6    0.005    0.005    1.096    1.264
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.183    1.214
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    0.765    1.213
 mp_waitany                        9240 13.8    1.042    1.206    1.042    1.206
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.641000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=800.000000, yerr=12.105596
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               1.404645E+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                  67098.
 MP_Allreduce         9752                    812.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.066   86.588   86.605
 qs_mol_dyn_low                       1  2.0    0.004    0.010   86.228   86.243
 qs_forces                           11  3.9    0.004    0.006   86.142   86.153
 qs_energies                         11  4.9    0.001    0.001   82.008   82.018
 scf_env_do_scf                      11  5.9    0.001    0.001   71.830   71.830
 velocity_verlet                     10  3.0    0.002    0.002   55.158   55.164
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   43.936   43.937
 dbcsr_multiply_generic            2055 12.4    0.120    0.126   29.714   29.851
 init_scf_loop                       11  6.9    0.000    0.000   27.824   27.826
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.772   26.822
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.771   26.821
 prepare_preconditioner              11  7.9    0.000    0.000   25.836   25.845
 make_preconditioner                 11  8.9    0.000    0.000   25.836   25.845
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.126   25.313
 ot_scf_mini                         99  9.5    0.002    0.002   24.965   25.007
 multiply_cannon                   2055 13.4    0.335    0.372   22.701   23.307
 multiply_cannon_loop              2055 14.4    0.826    0.849   20.931   21.249
 cp_fm_upper_to_full                 70 14.2   12.518   17.951   12.518   17.951
 ot_mini                             99 10.5    0.001    0.001   14.172   14.218
 rebuild_ks_matrix                  110  8.3    0.001    0.001   13.568   13.630
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.014   13.568   13.630
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.311   12.368
 dbcsr_complete_redistribute        325 12.2    1.022    1.053    7.274   10.494
 multiply_cannon_multrec           8220 15.4    4.057    4.200    9.933   10.053
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.543    9.590
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.253    9.469
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.694    8.882
 mp_alltoall_i22                    605 13.7    5.330    8.512    5.330    8.512
 mp_waitall_1                     84994 16.7    7.443    8.323    7.443    8.323
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.986    7.018
 calculate_rho_elec                 110  8.6    0.225    0.226    6.986    7.018
 sum_up_and_integrate               110 10.3    0.150    0.151    6.778    6.794
 integrate_v_rspace                 110 11.3    0.004    0.004    6.628    6.643
 dbcsr_mm_accdrv_process          11614 15.7    3.951    4.155    5.727    5.944
 init_scf_run                        11  5.9    0.000    0.001    5.911    5.911
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.911    5.911
 make_m2s                          4110 13.4    0.043    0.044    5.218    5.689
 qs_ot_get_p                        110 10.4    0.001    0.001    5.493    5.551
 make_images                       4110 14.4    0.886    0.940    5.029    5.500
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.761    5.244
 apply_single                       110 13.6    0.000    0.000    4.760    5.243
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.020    4.937    5.235
 cp_fm_cholesky_invert               11 10.9    5.135    5.139    5.135    5.139
 pw_transfer                       1331 11.6    0.075    0.075    4.850    4.859
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    4.733    4.742
 ot_diis_step                        99 11.5    0.015    0.017    4.607    4.607
 fft_wrap_pw1pw2_140                451 13.1    1.277    1.281    4.144    4.154
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    3.943    3.953
 grid_integrate_task_list           110 12.3    3.673    3.728    3.673    3.728
 qs_energies_init_hamiltonians       11  5.9    0.002    0.005    3.663    3.674
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.074    3.551
 density_rs2pw                      110  9.6    0.004    0.004    3.450    3.464
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.426    3.427
 hybrid_alltoall_any               4261 16.3    0.263    0.563    2.769    3.372
 calculate_dm_sparse                110  9.5    0.001    0.001    3.291    3.323
 wfi_extrapolate                     11  7.9    0.001    0.001    3.290    3.290
 make_images_data                  4110 15.4    0.045    0.048    2.686    3.282
 multiply_cannon_sync_h2d          8220 15.4    3.124    3.144    3.124    3.144
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.984    2.988
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.850    2.850
 cp_fm_diag_elpa_base                48 14.0    2.317    2.511    2.848    2.849
 fft3d_ps                          1111 14.6    1.297    1.309    2.786    2.792
 grid_collocate_task_list           110  9.6    2.663    2.683    2.663    2.683
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.650    2.678
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.508    2.509
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.478    2.499
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.174    2.224
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.105    2.223
 potential_pw2rs                    110 12.3    0.022    0.022    2.201    2.203
 mp_alltoall_d11v                  2046 13.8    1.996    2.045    1.996    2.045
 cp_fm_cholesky_decompose            22 10.9    1.946    1.969    1.946    1.969
 qs_create_task_list                 11  7.9    0.000    0.000    1.880    1.928
 generate_qs_task_list               11  8.9    0.731    0.783    1.879    1.927
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.855    1.860
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.783    1.802
 acc_transpose_blocks              8220 15.4    0.041    0.041    1.752    1.799
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.744    1.787
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.605000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1270.636364, yerr=54.766069
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       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       11528896499712       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                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             631.742464E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955098256
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  57905.
 MP_Allreduce        11059                    797.
 MP_Sync                87
 MP_Alltoall          2226                2673823.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.066  205.395  205.397
 qs_mol_dyn_low                       1  2.0    0.005    0.018  204.775  204.813
 qs_forces                           11  3.9    0.005    0.007  204.633  204.635
 qs_energies                         11  4.9    0.005    0.028  199.027  199.047
 scf_env_do_scf                      11  5.9    0.001    0.002  182.558  182.563
 scf_env_do_scf_inner_loop          117  6.6    0.005    0.016  162.185  162.188
 dbcsr_multiply_generic            2507 12.6    0.179    0.183  125.127  125.889
 qs_scf_new_mos                     117  7.6    0.001    0.001  123.045  123.467
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  123.044  123.467
 velocity_verlet                     10  3.0    0.002    0.006  122.970  122.973
 ot_scf_mini                        117  9.6    0.003    0.003  116.390  116.739
 multiply_cannon                   2507 13.6    0.241    0.250  101.466  103.171
 multiply_cannon_loop              2507 14.6    2.392    2.455   99.374  101.140
 ot_mini                            117 10.6    0.001    0.001   65.860   66.265
 multiply_cannon_multrec          60168 15.6   31.994   33.903   41.635   43.371
 qs_ot_get_derivative               117 11.6    0.001    0.001   40.968   41.332
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.482   33.830
 qs_ks_build_kohn_sham_matrix       128  9.3    0.019    0.032   33.482   33.829
 mp_waitall_1                    267128 16.5   28.488   30.793   28.488   30.793
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.059   30.379
 multiply_cannon_sync_h2d         60168 15.6   26.502   29.344   26.502   29.344
 qs_ot_get_p                        128 10.4    0.001    0.001   28.384   28.826
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.370   25.082
 apply_single                       128 13.6    0.001    0.001   24.369   25.081
 ot_diis_step                       117 11.6    0.008    0.008   24.635   24.636
 qs_ot_p2m_diag                      83 11.4    0.079    0.094   21.852   21.940
 init_scf_loop                       11  6.9    0.000    0.001   20.300   20.301
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   19.572   19.923
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   19.129   19.130
 multiply_cannon_metrocomm3       60168 15.6    0.121    0.128   15.950   18.002
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.243   16.277
 cp_fm_diag_elpa_base                83 14.4   16.178   16.221   16.240   16.275
 prepare_preconditioner              11  7.9    0.000    0.000   15.712   15.765
 make_preconditioner                 11  8.9    0.000    0.000   15.712   15.765
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.964   15.132
 make_m2s                          5014 13.6    0.105    0.114   13.769   14.243
 make_images                       5014 14.6    0.397    0.416   13.586   14.067
 sum_up_and_integrate               128 10.3    0.089    0.107   13.842   13.855
 integrate_v_rspace                 128 11.3    0.004    0.005   13.752   13.768
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.960   13.187
 calculate_rho_elec                 128  8.7    0.045    0.064   12.959   13.186
 init_scf_run                        11  5.9    0.000    0.001   12.311   12.311
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.310   12.311
 mp_sum_l                          7950 12.9    8.639   10.028    8.639   10.028
 dbcsr_mm_accdrv_process         124484 16.2    4.602    4.823    9.205    9.772
 wfi_extrapolate                     11  7.9    0.001    0.001    9.028    9.028
 cp_fm_cholesky_invert               11 10.9    8.966    8.975    8.966    8.975
 calculate_dm_sparse                128  9.5    0.001    0.001    8.485    8.611
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.017    8.125
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    7.994    8.122
 multiply_cannon_metrocomm1       60168 15.6    0.098    0.102    6.185    8.107
 make_images_data                  5014 15.6    0.068    0.073    6.748    7.705
 pw_transfer                       1547 11.6    0.074    0.090    7.486    7.657
 grid_integrate_task_list           128 12.3    7.028    7.453    7.028    7.453
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.284    7.453
 hybrid_alltoall_any               5200 16.5    0.295    2.261    5.952    7.420
 density_rs2pw                      128  9.7    0.006    0.007    6.593    7.331
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.005    6.668    6.679
 fft_wrap_pw1pw2_140                523 13.2    1.137    1.180    6.447    6.616
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.806    5.915
 fft3d_ps                          1291 14.7    2.191    2.834    5.278    5.585
 mp_alltoall_d11v                  2415 14.1    4.285    5.289    4.285    5.289
 grid_collocate_task_list           128  9.7    4.835    5.247    4.835    5.247
 cp_fm_cholesky_decompose            22 10.9    4.586    4.600    4.586    4.600
 potential_pw2rs                    128 12.3    0.009    0.011    4.347    4.363
 mp_sum_d                          4465 12.1    3.448    4.243    3.448    4.243
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.397000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=7.102555
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/16/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                      2.166472E+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               5925696       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1131.6
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             846.929920E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2385600
 MPI messages size (bytes):
  total size                         4.069300E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.705776E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70188               2295595008
     32768 < size <=   131072              716032              54973693952
    131072 < size <=  4194304             1363760            1386318135296
   4194304 < size <= 16777216              153648            1453843137296
  16777216 < size                           67056            1171888537600
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3997                  58284.
 MP_Allreduce        11071                    960.
 MP_Sync                86
 MP_Alltoall          1955                5001485.
 MP_SendRecv         11938                  47072.
 MP_ISendRecv        11938                  47072.
 MP_Wait             25718
 MP_ISend            11660                 212488.
 MP_IRecv            11660                 212488.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.056    0.076  187.740  187.745
 qs_mol_dyn_low                       1  2.0    0.003    0.004  187.210  187.222
 qs_forces                           11  3.9    0.005    0.007  187.115  187.119
 qs_energies                         11  4.9    0.005    0.030  180.358  180.372
 scf_env_do_scf                      11  5.9    0.001    0.002  163.987  163.997
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  131.531  131.533
 velocity_verlet                     10  3.0    0.004    0.009  117.537  117.538
 dbcsr_multiply_generic            2485 12.5    0.187    0.192   96.489   97.769
 qs_scf_new_mos                     116  7.6    0.001    0.001   93.408   93.928
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   93.407   93.927
 ot_scf_mini                        116  9.6    0.004    0.005   88.636   89.205
 multiply_cannon                   2485 13.5    0.499    0.553   76.619   81.058
 multiply_cannon_loop              2485 14.5    1.562    1.631   73.319   76.067
 ot_mini                            116 10.6    0.001    0.001   49.663   50.173
 mp_waitall_1                    212858 16.6   23.555   37.377   23.555   37.377
 multiply_cannon_multrec          29820 15.5   20.991   25.396   31.501   36.217
 rebuild_ks_matrix                  127  8.3    0.001    0.001   32.037   32.701
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.022   32.036   32.700
 init_scf_loop                       11  6.9    0.001    0.007   32.368   32.369
 qs_ks_update_qs_env                127  7.6    0.001    0.001   28.772   29.379
 multiply_cannon_metrocomm3       29820 15.5    0.097    0.102   15.293   28.609
 qs_ot_get_derivative               116 11.6    0.001    0.001   27.970   28.533
 prepare_preconditioner              11  7.9    0.000    0.001   28.057   28.108
 make_preconditioner                 11  8.9    0.000    0.002   28.057   28.108
 make_full_inverse_cholesky          11  9.9    0.000    0.001   26.789   27.327
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   21.869   22.998
 apply_single                       127 13.6    0.001    0.001   21.869   22.998
 qs_ot_get_p                        127 10.4    0.001    0.001   21.190   21.831
 ot_diis_step                       116 11.6    0.014    0.015   21.522   21.524
 multiply_cannon_sync_h2d         29820 15.5   17.964   20.284   17.964   20.284
 cp_fm_cholesky_invert               11 10.9   16.412   16.424   16.412   16.424
 qs_ot_p2m_diag                      82 11.4    0.186    0.215   16.327   16.361
 make_m2s                          4970 13.5    0.089    0.094   13.951   15.511
 make_images                       4970 14.5    1.152    1.347   13.744   15.304
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   15.142   15.143
 sum_up_and_integrate               127 10.3    0.116    0.133   13.910   13.948
 integrate_v_rspace                 127 11.3    0.004    0.004   13.794   13.838
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.204   13.230
 calculate_rho_elec                 127  8.7    0.086    0.103   13.204   13.230
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   12.051   12.091
 cp_fm_diag_elpa_base                82 14.4   11.802   11.885   12.045   12.081
 init_scf_run                        11  5.9    0.000    0.001   11.464   11.465
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   11.463   11.465
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   11.005   11.417
 multiply_cannon_metrocomm4       27335 15.5    0.104    0.116    3.801   10.827
 dbcsr_mm_accdrv_process          61726 16.2    5.365    6.107    9.960   10.519
 mp_irecv_dv                      68888 16.3    3.598   10.433    3.598   10.433
 make_images_data                  4970 15.5    0.067    0.076    8.250   10.215
 hybrid_alltoall_any               5155 16.4    0.350    1.501    7.053    9.537
 pw_transfer                       1535 11.6    0.084    0.096    8.443    8.487
 wfi_extrapolate                     11  7.9    0.001    0.001    8.346    8.346
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.221    8.269
 grid_integrate_task_list           127 12.3    7.135    7.488    7.135    7.488
 fft_wrap_pw1pw2_140                519 13.2    1.216    1.243    7.307    7.368
 density_rs2pw                      127  9.7    0.006    0.007    6.958    7.347
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.282    7.029
 cp_fm_cholesky_decompose            22 10.9    6.809    6.892    6.809    6.892
 calculate_dm_sparse                127  9.5    0.001    0.001    6.432    6.567
 mp_sum_l                          7884 12.9    4.147    6.200    4.147    6.200
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.091    6.101
 fft3d_ps                          1281 14.7    2.824    2.971    5.786    5.819
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    5.308    5.377
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.207    5.376
 grid_collocate_task_list           127  9.7    4.968    5.375    4.968    5.375
 mp_allgather_i34                  2485 14.5    1.827    4.968    1.827    4.968
 mp_alltoall_d11v                  2401 14.1    3.993    4.545    3.993    4.545
 potential_pw2rs                    127 12.3    0.015    0.017    4.430    4.449
 dbcsr_complete_redistribute        393 12.7    0.773    0.879    3.083    3.940
 mp_sum_d                          4449 12.1    2.600    3.914    2.600    3.914
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.745000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.000000, yerr=6.822423
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             944.267264E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531265168
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58208.
 MP_Allreduce        11082                    999.
 MP_Sync                87
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 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    0.028    0.059  173.055  173.056
 qs_mol_dyn_low                       1  2.0    0.003    0.003  172.566  172.579
 qs_forces                           11  3.9    0.005    0.006  172.381  172.390
 qs_energies                         11  4.9    0.006    0.039  165.829  165.855
 scf_env_do_scf                      11  5.9    0.001    0.002  150.295  150.295
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  115.886  115.886
 velocity_verlet                     10  3.0    0.002    0.002  111.054  111.059
 dbcsr_multiply_generic            2507 12.6    0.180    0.188   81.411   82.522
 qs_scf_new_mos                     117  7.6    0.001    0.001   79.170   79.529
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   79.169   79.528
 ot_scf_mini                        117  9.6    0.004    0.004   74.949   75.380
 multiply_cannon                   2507 13.6    0.506    0.527   61.519   65.716
 multiply_cannon_loop              2507 14.6    1.127    1.195   58.947   61.390
 ot_mini                            117 10.6    0.001    0.001   42.277   42.696
 mp_waitall_1                    170520 16.6   24.711   34.660   24.711   34.660
 init_scf_loop                       11  6.9    0.001    0.010   34.312   34.313
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.007   30.505
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.018   30.006   30.505
 prepare_preconditioner              11  7.9    0.000    0.000   30.336   30.391
 make_preconditioner                 11  8.9    0.000    0.002   30.336   30.391
 make_full_inverse_cholesky          11  9.9    0.000    0.002   28.051   29.387
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.023   27.478
 multiply_cannon_multrec          20056 15.6   13.090   16.476   22.399   25.803
 multiply_cannon_metrocomm3       20056 15.6    0.063    0.067   15.155   24.734
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.672   23.096
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.678   20.649
 apply_single                       128 13.6    0.001    0.001   19.678   20.648
 ot_diis_step                       117 11.6    0.018    0.019   19.495   19.496
 qs_ot_get_p                        128 10.4    0.001    0.001   18.067   18.530
 make_m2s                          5014 13.6    0.080    0.086   14.955   15.666
 multiply_cannon_sync_h2d         20056 15.6   13.549   15.597   13.549   15.597
 make_images                       5014 14.6    1.143    1.243   14.722   15.437
 cp_fm_cholesky_invert               11 10.9   14.150   14.158   14.150   14.158
 qs_ot_p2m_diag                      83 11.4    0.266    0.273   13.920   13.929
 sum_up_and_integrate               128 10.3    0.133    0.145   13.902   13.928
 integrate_v_rspace                 128 11.3    0.004    0.004   13.768   13.797
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.378   13.420
 calculate_rho_elec                 128  8.7    0.130    0.145   13.377   13.420
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   12.879   12.880
 init_scf_run                        11  5.9    0.000    0.001   10.484   10.484
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.484   10.484
 make_images_data                  5014 15.6    0.063    0.072    9.081   10.232
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.784    9.803
 cp_fm_diag_elpa_base                83 14.4    9.384    9.529    9.781    9.800
 hybrid_alltoall_any               5200 16.5    0.451    2.051    7.746    9.671
 multiply_cannon_metrocomm4       17549 15.6    0.066    0.076    3.512    9.520
 mp_irecv_dv                      50230 16.2    3.383    9.264    3.383    9.264
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    8.922    9.230
 dbcsr_mm_accdrv_process          41502 16.2    5.590    5.975    8.762    8.957
 pw_transfer                       1547 11.6    0.085    0.102    8.580    8.677
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.356    8.460
 grid_integrate_task_list           128 12.3    7.303    7.675    7.303    7.675
 fft_wrap_pw1pw2_140                523 13.2    1.312    1.357    7.462    7.571
 wfi_extrapolate                     11  7.9    0.001    0.001    7.356    7.356
 cp_fm_cholesky_decompose            22 10.9    7.183    7.212    7.183    7.212
 density_rs2pw                      128  9.7    0.006    0.007    6.765    7.107
 cp_fm_upper_to_full                105 14.8    5.626    7.072    5.626    7.072
 dbcsr_complete_redistribute        395 12.7    1.179    1.207    4.492    6.189
 calculate_dm_sparse                128  9.5    0.001    0.001    5.820    5.901
 fft3d_ps                          1291 14.7    2.762    2.975    5.723    5.797
 grid_collocate_task_list           128  9.7    5.162    5.554    5.162    5.554
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.479    5.485
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.512    5.242
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.348    5.042
 mp_alltoall_d11v                  2415 14.1    4.189    4.707    4.189    4.707
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.570    4.703
 mp_sum_l                          7950 12.9    3.104    4.405    3.104    4.405
 mp_allgather_i34                  2507 14.6    1.064    4.380    1.064    4.380
 potential_pw2rs                    128 12.3    0.021    0.023    4.284    4.299
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.947    3.978
 transfer_fm_to_dbcsr                11  9.9    0.020    0.024    2.266    3.949
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.764    3.774
 mp_alltoall_i22                    716 14.1    1.862    3.695    1.862    3.695
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.483    3.526
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.056000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.454545, yerr=10.360446
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               1.187332E+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             4005                  58161.
 MP_Allreduce        11090                   1083.
 MP_Sync                86
 MP_Alltoall          1700               12496371.
 MP_SendRecv          5842                  75008.
 MP_ISendRecv         5842                  75008.
 MP_Wait             22272
 MP_ISend            14840                 244848.
 MP_IRecv            14840                 244848.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.075    0.154  185.393  185.401
 qs_mol_dyn_low                       1  2.0    0.003    0.004  184.705  184.735
 qs_forces                           11  3.9    0.004    0.006  184.257  184.265
 qs_energies                         11  4.9    0.006    0.019  177.160  177.169
 scf_env_do_scf                      11  5.9    0.001    0.002  160.460  160.470
 velocity_verlet                     10  3.0    0.002    0.003  122.256  122.274
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.009  114.504  114.515
 dbcsr_multiply_generic            2485 12.5    0.190    0.205   79.397   79.926
 qs_scf_new_mos                     116  7.6    0.001    0.001   78.835   79.158
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   78.834   79.157
 ot_scf_mini                        116  9.6    0.004    0.005   74.283   74.603
 multiply_cannon                   2485 13.5    0.546    0.582   55.097   57.788
 multiply_cannon_loop              2485 14.5    1.834    1.950   51.581   52.940
 init_scf_loop                       11  6.9    0.002    0.010   45.836   45.875
 ot_mini                            116 10.6    0.001    0.001   42.188   42.507
 prepare_preconditioner              11  7.9    0.000    0.004   41.589   41.609
 make_preconditioner                 11  8.9    0.003    0.025   41.589   41.609
 make_full_inverse_cholesky          11  9.9    0.011    0.021   35.338   40.269
 multiply_cannon_multrec          29820 15.5   13.782   18.675   26.575   31.141
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.957   29.191
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.020   28.956   29.190
 mp_waitall_1                    146592 16.7   16.496   27.056   16.496   27.056
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.107   26.323
 qs_ot_get_derivative               116 11.6    0.001    0.002   22.872   23.194
 make_m2s                          4970 13.5    0.096    0.100   20.019   20.803
 make_images                       4970 14.5    1.930    2.235   19.714   20.504
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   18.744   19.205
 apply_single                       127 13.6    0.001    0.001   18.744   19.205
 ot_diis_step                       116 11.6    0.017    0.018   19.172   19.173
 qs_ot_get_p                        127 10.4    0.002    0.008   18.594   18.954
 cp_fm_upper_to_full                104 14.8   11.279   16.608   11.279   16.608
 cp_fm_cholesky_invert               11 10.9   15.849   15.858   15.849   15.858
 multiply_cannon_metrocomm3       29820 15.5    0.049    0.053    6.003   15.177
 qs_ot_p2m_diag                      82 11.4    0.339    0.385   14.394   14.444
 sum_up_and_integrate               127 10.3    0.139    0.151   13.883   13.915
 integrate_v_rspace                 127 11.3    0.004    0.004   13.743   13.779
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.450   13.494
 calculate_rho_elec                 127  8.7    0.171    0.187   13.449   13.493
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   13.017   13.018
 dbcsr_mm_accdrv_process          61748 16.2    8.426    9.342   12.367   12.885
 dbcsr_complete_redistribute        393 12.7    1.515    1.639    8.937   12.619
 make_images_data                  4970 15.5    0.066    0.073   10.684   12.359
 hybrid_alltoall_any               5155 16.4    0.527    2.212    9.560   11.597
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    7.588   11.291
 multiply_cannon_sync_h2d         29820 15.5   10.404   11.200   10.404   11.200
 init_scf_run                        11  5.9    0.000    0.001   10.738   10.740
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.738   10.739
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.890    9.901
 cp_fm_diag_elpa_base                82 14.4    8.949    9.271    9.884    9.894
 transfer_fm_to_dbcsr                11  9.9    0.001    0.009    6.225    9.835
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.536    9.779
 mp_alltoall_i22                    712 14.1    5.454    9.064    5.454    9.064
 pw_transfer                       1535 11.6    0.085    0.099    8.809    8.892
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.585    8.671
 grid_integrate_task_list           127 12.3    7.454    7.913    7.454    7.913
 fft_wrap_pw1pw2_140                519 13.2    1.446    1.478    7.687    7.783
 cp_fm_cholesky_decompose            22 10.9    7.457    7.546    7.457    7.546
 wfi_extrapolate                     11  7.9    0.001    0.001    7.455    7.455
 density_rs2pw                      127  9.7    0.006    0.006    6.593    7.080
 multiply_cannon_metrocomm4       24850 15.5    0.084    0.094    2.697    6.588
 mp_irecv_dv                      75445 16.2    2.544    6.328    2.544    6.328
 calculate_dm_sparse                127  9.5    0.001    0.001    6.223    6.306
 fft3d_ps                          1281 14.7    2.823    2.893    5.770    5.819
 grid_collocate_task_list           127  9.7    5.245    5.636    5.245    5.636
 mp_alltoall_d11v                  2401 14.1    4.738    5.539    4.738    5.539
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.431    5.460
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.462    4.557
 qs_energies_init_hamiltonians       11  5.9    0.002    0.003    4.445    4.446
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.370    4.431
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.184    4.272
 potential_pw2rs                    127 12.3    0.023    0.024    4.190    4.204
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.401000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1097.545455, yerr=29.093466
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               1.575645E+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             4001                  58216.
 MP_Allreduce        11080                   1167.
 MP_Sync                86
 MP_Alltoall          1700               18828158.
 MP_SendRecv          3810                 122880.
 MP_ISendRecv         3810                 122880.
 MP_Wait             16000
 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    0.016    0.031  167.643  167.644
 qs_mol_dyn_low                       1  2.0    0.003    0.003  167.209  167.221
 qs_forces                           11  3.9    0.004    0.004  167.117  167.119
 qs_energies                         11  4.9    0.001    0.002  159.709  159.718
 scf_env_do_scf                      11  5.9    0.001    0.001  142.532  142.543
 velocity_verlet                     10  3.0    0.002    0.002  109.882  109.885
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.009  107.006  107.007
 dbcsr_multiply_generic            2485 12.5    0.182    0.193   71.445   71.966
 qs_scf_new_mos                     116  7.6    0.001    0.001   70.823   70.916
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   70.822   70.916
 ot_scf_mini                        116  9.6    0.003    0.004   66.449   66.540
 multiply_cannon                   2485 13.5    0.555    0.579   53.209   56.318
 multiply_cannon_loop              2485 14.5    0.803    0.839   50.076   51.212
 ot_mini                            116 10.6    0.001    0.001   37.356   37.466
 init_scf_loop                       11  6.9    0.000    0.000   35.375   35.376
 prepare_preconditioner              11  7.9    0.000    0.000   31.557   31.580
 make_preconditioner                 11  8.9    0.000    0.000   31.557   31.580
 mp_waitall_1                    124680 16.7   24.492   30.973   24.492   30.973
 make_full_inverse_cholesky          11  9.9    0.013    0.025   29.413   29.666
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.685   28.820
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.018   28.684   28.820
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.149   26.276
 multiply_cannon_multrec           9940 15.5   10.246   16.130   17.762   22.286
 qs_ot_get_derivative               116 11.6    0.001    0.002   20.252   20.346
 multiply_cannon_metrocomm3        9940 15.5    0.025    0.027   12.830   20.270
 cp_fm_cholesky_invert               11 10.9   18.036   18.042   18.036   18.042
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   17.163   17.380
 apply_single                       127 13.6    0.001    0.001   17.163   17.380
 ot_diis_step                       116 11.6    0.020    0.021   17.028   17.029
 qs_ot_get_p                        127 10.4    0.001    0.001   16.508   16.652
 make_m2s                          4970 13.5    0.066    0.070   14.411   15.347
 make_images                       4970 14.5    2.142    2.566   14.108   15.037
 sum_up_and_integrate               127 10.3    0.180    0.190   14.031   14.084
 integrate_v_rspace                 127 11.3    0.004    0.004   13.851   13.912
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.738   13.771
 calculate_rho_elec                 127  8.7    0.254    0.265   13.738   13.770
 qs_ot_p2m_diag                      82 11.4    0.490    0.495   12.803   12.818
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   11.666   11.667
 multiply_cannon_sync_h2d          9940 15.5   10.630   11.123   10.630   11.123
 init_scf_run                        11  5.9    0.000    0.001   10.359   10.359
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.358   10.359
 make_images_data                  4970 15.5    0.055    0.064    8.232    9.603
 hybrid_alltoall_any               5155 16.4    0.838    3.760    8.101    9.218
 pw_transfer                       1535 11.6    0.085    0.093    9.114    9.132
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.894    8.921
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    8.862    8.873
 cp_fm_diag_elpa_base                82 14.4    8.629    8.705    8.858    8.870
 grid_integrate_task_list           127 12.3    7.720    7.960    7.720    7.960
 qs_ot_get_derivative_diag           76 12.4    0.002    0.003    7.888    7.954
 fft_wrap_pw1pw2_140                519 13.2    1.801    1.844    7.904    7.938
 cp_fm_cholesky_decompose            22 10.9    7.812    7.934    7.812    7.934
 dbcsr_mm_accdrv_process          20590 16.1    3.144    4.128    7.165    7.883
 multiply_cannon_metrocomm1        9940 15.5    0.030    0.031    4.221    7.370
 wfi_extrapolate                     11  7.9    0.001    0.001    7.273    7.273
 density_rs2pw                      127  9.7    0.006    0.006    6.553    7.041
 calculate_dm_sparse                127  9.5    0.001    0.001    6.053    6.148
 multiply_cannon_metrocomm4        7455 15.5    0.026    0.030    1.858    5.882
 grid_collocate_task_list           127  9.7    5.522    5.864    5.522    5.864
 mp_irecv_dv                      28618 15.9    1.818    5.789    1.818    5.789
 fft3d_ps                          1281 14.7    2.748    2.828    5.633    5.666
 dbcsr_complete_redistribute        393 12.7    2.103    2.159    5.254    5.612
 qs_energies_init_hamiltonians       11  5.9    0.002    0.003    5.258    5.259
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.125    5.138
 mp_alltoall_d11v                  2401 14.1    4.611    5.000    4.611    5.000
 mp_allgather_i34                  2485 14.5    1.328    4.540    1.328    4.540
 potential_pw2rs                    127 12.3    0.027    0.027    4.150    4.163
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.041    4.096
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.581    3.936
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    3.396    3.708
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.586    3.675
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.613    3.665
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.450    3.523
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.432    3.443
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.644000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1477.636364, yerr=49.503485
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/20/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                     11.606413E+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               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               3.088286E+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                      11.342275E+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             716108580288
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  59121.
 MP_Allreduce        11085                   1504.
 MP_Sync                86
 MP_Alltoall          1700               36954383.
 MP_SendRecv          1778                 218624.
 MP_ISendRecv         1778                 218624.
 MP_Wait              9728
 MP_ISend             6360                1080477.
 MP_IRecv             6360                1080477.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.053    0.097  289.302  289.312
 qs_mol_dyn_low                       1  2.0    0.003    0.004  288.716  288.749
 qs_forces                           11  3.9    0.004    0.005  288.598  288.601
 qs_energies                         11  4.9    0.002    0.003  279.775  279.780
 scf_env_do_scf                      11  5.9    0.001    0.001  257.140  257.148
 velocity_verlet                     10  3.0    0.013    0.018  209.183  209.194
 scf_env_do_scf_inner_loop          116  6.6    0.011    0.015  132.933  132.935
 init_scf_loop                       11  6.9    0.000    0.000  123.931  123.933
 prepare_preconditioner              11  7.9    0.000    0.000  119.076  119.105
 make_preconditioner                 11  8.9    0.000    0.000  119.076  119.105
 make_full_inverse_cholesky          11  9.9    0.038    0.039   94.814  116.221
 qs_scf_new_mos                     116  7.6    0.001    0.001   89.822   89.971
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   89.821   89.970
 ot_scf_mini                        116  9.6    0.004    0.004   84.931   85.016
 dbcsr_multiply_generic            2485 12.5    0.211    0.222   82.443   83.233
 cp_fm_upper_to_full                104 14.8   52.496   75.779   52.496   75.779
 multiply_cannon                   2485 13.5    0.677    0.718   59.086   60.146
 multiply_cannon_loop              2485 14.5    1.043    1.075   54.815   56.891
 ot_mini                            116 10.6    0.001    0.001   44.657   44.772
 dbcsr_complete_redistribute        393 12.7    4.029    4.077   30.339   43.640
 copy_fm_to_dbcsr                   208 11.6    0.001    0.001   26.787   40.036
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   24.219   37.263
 mp_alltoall_i22                    712 14.1   22.023   35.433   22.023   35.433
 rebuild_ks_matrix                  127  8.3    0.001    0.001   33.928   34.078
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.018   33.928   34.077
 mp_waitall_1                    102768 16.8   28.390   33.652   28.390   33.652
 cp_fm_cholesky_invert               11 10.9   33.225   33.231   33.225   33.231
 qs_ks_update_qs_env                127  7.6    0.001    0.001   31.452   31.589
 qs_ot_get_p                        127 10.4    0.001    0.001   25.171   25.289
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.520   24.607
 multiply_cannon_metrocomm3        9940 15.5    0.025    0.027   19.076   21.141
 qs_ot_p2m_diag                      82 11.4    0.869    0.874   21.102   21.128
 make_m2s                          4970 13.5    0.075    0.078   18.618   20.337
 ot_diis_step                       116 11.6    0.022    0.022   20.090   20.090
 make_images                       4970 14.5    3.039    3.214   18.142   19.865
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.301   19.627
 apply_single                       127 13.6    0.001    0.001   19.300   19.627
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   19.337   19.339
 multiply_cannon_multrec           9940 15.5   10.202   11.956   17.934   18.006
 qs_rho_update_rho_low              127  7.7    0.001    0.001   16.273   16.281
 calculate_rho_elec                 127  8.7    0.478    0.478   16.272   16.280
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   16.216   16.217
 cp_fm_diag_elpa_base                82 14.4   11.848   13.492   16.213   16.214
 sum_up_and_integrate               127 10.3    0.318    0.321   16.060   16.148
 integrate_v_rspace                 127 11.3    0.004    0.005   15.741   15.830
 multiply_cannon_sync_h2d          9940 15.5   14.189   14.221   14.189   14.221
 hybrid_alltoall_any               5155 16.4    1.308    3.051   10.877   13.416
 make_images_data                  4970 15.5    0.064    0.068   10.598   13.004
 init_scf_run                        11  5.9    0.000    0.001   12.342   12.343
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.342   12.343
 pw_transfer                       1535 11.6    0.092    0.094   11.186   11.196
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011   10.952   10.961
 fft_wrap_pw1pw2_140                519 13.2    3.049    3.083    9.783    9.798
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.638    9.702
 dbcsr_mm_accdrv_process          20590 16.0    4.227    6.107    7.484    9.361
 wfi_extrapolate                     11  7.9    0.001    0.001    9.109    9.110
 cp_fm_cholesky_decompose            22 10.9    8.866    8.894    8.866    8.894
 grid_integrate_task_list           127 12.3    8.492    8.678    8.492    8.678
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    8.073    8.073
 density_rs2pw                      127  9.7    0.006    0.006    7.385    7.433
 mp_alltoall_d11v                  2401 14.1    6.834    6.930    6.834    6.930
 calculate_dm_sparse                127  9.5    0.001    0.001    6.776    6.848
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.546    6.592
 grid_collocate_task_list           127  9.7    6.365    6.438    6.365    6.438
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.236    6.343
 fft3d_ps                          1281 14.7    2.830    2.845    6.208    6.242
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.312000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2836.909091, yerr=136.014341
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               1.259352E+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                 255646.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.037   84.905   84.907
 qs_energies                          1  2.0    0.000    0.000   84.346   84.357
 ls_scf                               1  3.0    0.000    0.000   83.434   83.446
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.522   72.713
 multiply_cannon                    111  7.7    0.018    0.020   55.932   57.204
 multiply_cannon_loop               111  8.7    0.224    0.238   52.476   54.006
 ls_scf_main                          1  4.0    0.000    0.000   52.166   52.166
 density_matrix_trs4                  2  5.0    0.002    0.003   46.631   46.706
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.212   28.213
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.093   27.140
 mp_waitall_1                     11031 10.9   22.398   25.030   22.398   25.030
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   24.971   24.990
 multiply_cannon_multrec           2664  9.7    8.130    8.891   15.504   17.252
 multiply_cannon_sync_h2d          2664  9.7   13.515   15.793   13.515   15.793
 make_m2s                           222  7.7    0.009    0.010   12.946   13.516
 make_images                        222  8.7    0.098    0.109   12.924   13.495
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.683   11.987
 make_images_data                   222  9.7    0.004    0.005    7.521    7.981
 dbcsr_mm_accdrv_process           4760 10.4    0.588    0.714    6.992    7.935
 multiply_cannon_metrocomm3        2664  9.7    0.010    0.011    5.529    7.862
 hybrid_alltoall_any                227 10.6    0.219    1.837    6.472    7.834
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.203    7.088    6.203    7.088
 calculate_norms                   4752  9.8    5.498    6.109    5.498    6.109
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.073    5.183
 mp_sum_l                           887  5.1    3.115    4.551    3.115    4.551
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.068    3.436
 mp_irecv_dv                       6231 10.9    2.051    3.405    2.051    3.405
 make_images_sizes                  222  9.7    0.000    0.000    0.674    3.327
 mp_alltoall_i44                    222 10.7    0.674    3.327    0.674    3.327
 arnoldi_extremal                     4  6.8    0.000    0.000    3.169    3.197
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.169    3.197
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.314    3.188
 build_subspace                      16  8.4    0.009    0.012    3.067    3.072
 ls_scf_post                          1  4.0    0.000    0.000    3.056    3.068
 ls_scf_store_result                  1  5.0    0.000    0.000    2.867    2.912
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.397    2.794
 dbcsr_merge_single_wm              555 10.7    0.471    0.597    2.388    2.785
 make_images_pack                   222  9.7    2.207    2.614    2.209    2.616
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.304    2.549
 dbcsr_sort_data                    658 11.4    2.174    2.523    2.174    2.523
 dbcsr_matrix_vector_mult_local     304 10.0    2.065    2.460    2.067    2.462
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.276    2.357
 buffer_matrices_ensure_size        222  8.7    1.762    2.106    1.762    2.106
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.757    1.758
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.748    1.749
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.748    1.749
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.907000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               2.144571E+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                 266673.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.073   89.501   89.503
 qs_energies                          1  2.0    0.000    0.001   88.816   88.820
 ls_scf                               1  3.0    0.000    0.001   87.400   87.403
 dbcsr_multiply_generic             111  6.7    0.016    0.023   73.551   73.858
 multiply_cannon                    111  7.7    0.028    0.047   52.354   56.056
 ls_scf_main                          1  4.0    0.000    0.008   53.959   53.965
 multiply_cannon_loop               111  8.7    0.135    0.147   49.639   52.785
 density_matrix_trs4                  2  5.0    0.003    0.011   48.289   48.492
 ls_scf_init_scf                      1  4.0    0.000    0.002   29.794   29.795
 mp_waitall_1                      9105 10.9   20.324   29.184   20.324   29.184
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.595   28.681
 multiply_cannon_multrec           1332  9.7   13.377   17.544   22.655   27.948
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.219   26.233
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.161   19.896
 make_m2s                           222  7.7    0.007    0.022   14.949   15.511
 make_images                        222  8.7    1.368    1.699   14.917   15.482
 dbcsr_mm_accdrv_process           4041 10.4    0.343    0.542    8.875   10.461
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.392    9.919    8.392    9.919
 make_images_data                   222  9.7    0.004    0.005    8.647    9.464
 hybrid_alltoall_any                227 10.6    0.543    2.547    8.046    9.304
 mp_sum_l                           887  5.1    4.793    7.827    4.793    7.827
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.191    7.604
 mp_irecv_dv                       3311 11.0    3.171    7.554    3.171    7.554
 calculate_norms                   2376  9.8    6.068    6.840    6.068    6.840
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.626    6.266
 multiply_cannon_sync_h2d          1332  9.7    4.906    6.060    4.906    6.060
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.919    5.160
 arnoldi_extremal                     4  6.8    0.000    0.000    4.650    4.669
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.650    4.669
 build_subspace                      16  8.4    0.014    0.021    4.382    4.385
 ls_scf_post                          1  4.0    0.000    0.001    3.648    3.652
 ls_scf_store_result                  1  5.0    0.000    0.000    3.391    3.458
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.116    3.346
 dbcsr_matrix_vector_mult_local     304 10.0    2.737    3.214    2.739    3.216
 mp_allgather_i34                   111  8.7    0.706    2.865    0.706    2.865
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.616    2.734
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.165    2.536
 dbcsr_data_new                    4174 10.1    2.109    2.411    2.109    2.411
 make_images_pack                   222  9.7    1.829    2.138    1.831    2.140
 dbcsr_sort_data                    436 11.2    1.819    2.044    1.819    2.044
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.869    1.872
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.856    1.859
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.856    1.859
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.503000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1754.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               2.847912E+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                 265448.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.042    0.089   93.071   93.073
 qs_energies                          1  2.0    0.000    0.001   92.368   92.372
 ls_scf                               1  3.0    0.000    0.001   90.938   90.942
 dbcsr_multiply_generic             111  6.7    0.017    0.023   75.626   75.937
 ls_scf_main                          1  4.0    0.009    0.043   56.785   56.789
 multiply_cannon                    111  7.7    0.039    0.095   52.183   56.141
 multiply_cannon_loop               111  8.7    0.116    0.132   49.416   53.401
 density_matrix_trs4                  2  5.0    0.002    0.005   50.925   51.156
 mp_waitall_1                      7281 11.0   23.795   33.367   23.795   33.367
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.471   30.474
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.183   29.265
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.820   26.834
 multiply_cannon_multrec            888  9.7   12.630   15.224   21.198   24.341
 multiply_cannon_metrocomm3         888  9.7    0.004    0.005   11.221   23.034
 make_m2s                           222  7.7    0.006    0.007   16.506   17.234
 make_images                        222  8.7    1.580    1.843   16.468   17.197
 make_images_data                   222  9.7    0.004    0.004    9.568   10.758
 hybrid_alltoall_any                227 10.6    0.640    2.939    9.106   10.378
 dbcsr_mm_accdrv_process           3754 10.4    0.309    0.488    8.084    9.332
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.650    8.844    7.650    8.844
 mp_sum_l                           887  5.1    5.257    8.696    5.257    8.696
 multiply_cannon_sync_h2d           888  9.7    5.989    7.137    5.989    7.137
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.487    6.972
 mp_irecv_dv                       2335 11.1    2.471    6.926    2.471    6.926
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.027    6.887
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.651    6.884
 arnoldi_extremal                     4  6.8    0.000    0.000    5.054    5.076
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.054    5.076
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.715    4.951
 calculate_norms                   1584  9.8    4.397    4.856    4.397    4.856
 build_subspace                      16  8.4    0.014    0.020    4.729    4.735
 mp_allgather_i34                   111  8.7    0.877    3.807    0.877    3.807
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.418    3.754
 ls_scf_post                          1  4.0    0.000    0.000    3.681    3.686
 dbcsr_matrix_vector_mult_local     304 10.0    3.018    3.594    3.020    3.597
 ls_scf_store_result                  1  5.0    0.000    0.000    3.411    3.507
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.822    2.908
 make_images_sizes                  222  9.7    0.000    0.000    1.120    2.505
 mp_alltoall_i44                    222 10.7    1.120    2.504    1.120    2.504
 dbcsr_data_new                    4116  9.9    2.101    2.452    2.101    2.452
 dbcsr_sort_data                    325 11.1    1.873    2.089    1.873    2.089
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.961    1.963
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.943    1.945
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.943    1.945
 make_images_pack                   222  9.7    1.625    1.888    1.628    1.891
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.073000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2209.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               3.409711E+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                 266673.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.076    0.199   97.121   97.122
 qs_energies                          1  2.0    0.001    0.007   96.224   96.229
 ls_scf                               1  3.0    0.000    0.001   94.481   94.485
 dbcsr_multiply_generic             111  6.7    0.020    0.030   78.140   78.390
 ls_scf_main                          1  4.0    0.002    0.022   58.476   58.476
 multiply_cannon                    111  7.7    0.041    0.076   51.627   56.350
 density_matrix_trs4                  2  5.0    0.005    0.020   52.368   52.471
 multiply_cannon_loop               111  8.7    0.154    0.168   46.551   49.319
 ls_scf_init_scf                      1  4.0    0.000    0.002   32.721   32.723
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.404   31.485
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   28.890   28.905
 mp_waitall_1                      6369 11.0   22.489   28.707   22.489   28.707
 multiply_cannon_multrec           1332  9.7   14.176   17.401   22.077   24.592
 make_m2s                           222  7.7    0.007    0.008   21.050   22.504
 make_images                        222  8.7    3.146    3.621   20.999   22.457
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.021   16.935
 make_images_data                   222  9.7    0.004    0.005   11.714   13.365
 hybrid_alltoall_any                227 10.6    0.801    3.779   11.081   12.927
 dbcsr_mm_accdrv_process           3641 10.4    0.302    0.478    7.540    9.073
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.099    8.578    7.099    8.578
 mp_sum_l                           887  5.1    3.878    7.250    3.878    7.250
 multiply_cannon_sync_h2d          1332  9.7    5.475    6.067    5.475    6.067
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.095    6.012
 mp_irecv_dv                       3229 10.9    2.069    5.939    2.069    5.939
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.949    5.726
 arnoldi_extremal                     4  6.8    0.000    0.000    5.200    5.215
 arnoldi_normal_ev                    4  7.8    0.002    0.011    5.200    5.214
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.588    4.954
 build_subspace                      16  8.4    0.014    0.021    4.838    4.849
 mp_allgather_i34                   111  8.7    2.191    4.732    2.191    4.732
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.555    4.722
 calculate_norms                   2376  9.8    4.186    4.521    4.186    4.521
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    3.579    3.874
 dbcsr_matrix_vector_mult_local     304 10.0    3.188    3.687    3.190    3.689
 dbcsr_sort_data                    658 11.4    3.116    3.391    3.116    3.391
 ls_scf_post                          1  4.0    0.000    0.001    3.284    3.290
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.862    3.259
 dbcsr_merge_single_wm              555 10.7    0.542    0.662    2.854    3.251
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.000    3.068
 ls_scf_store_result                  1  5.0    0.000    0.000    2.989    3.046
 dbcsr_data_release               10477 10.7    1.585    2.415    1.585    2.415
 dbcsr_finalize                     304  7.8    0.049    0.061    1.810    1.984
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.122000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2698.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               4.735627E+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                 265536.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.051    0.054   92.312   92.314
 qs_energies                          1  2.0    0.000    0.000   91.356   91.359
 ls_scf                               1  3.0    0.000    0.000   89.423   89.427
 dbcsr_multiply_generic             111  6.7    0.018    0.019   71.139   71.354
 ls_scf_main                          1  4.0    0.000    0.000   56.802   56.803
 multiply_cannon                    111  7.7    0.085    0.152   52.777   55.748
 multiply_cannon_loop               111  8.7    0.090    0.117   50.157   51.939
 density_matrix_trs4                  2  5.0    0.002    0.003   49.911   49.978
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.197   29.199
 mp_waitall_1                      5436 11.0   24.805   28.794   24.805   28.794
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.944   27.980
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.875   25.887
 multiply_cannon_multrec            444  9.7   13.654   16.083   20.731   22.205
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.794   15.410
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    6.388   15.174
 make_m2s                           222  7.7    0.005    0.005   13.639   14.601
 make_images                        222  8.7    2.033    2.472   13.571   14.531
 hybrid_alltoall_any                227 10.6    0.802    3.822    8.219    9.903
 make_images_data                   222  9.7    0.003    0.004    8.439    9.736
 multiply_cannon_sync_h2d           444  9.7    6.734    7.898    6.734    7.898
 dbcsr_mm_accdrv_process           3003 10.4    0.328    0.399    6.763    7.888
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.400    7.491    6.400    7.491
 arnoldi_extremal                     4  6.8    0.000    0.000    5.781    5.795
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.781    5.795
 build_subspace                      16  8.4    0.015    0.020    5.391    5.403
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.398    4.595
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.158    4.361
 mp_sum_l                           887  5.1    2.724    4.252    2.724    4.252
 dbcsr_matrix_vector_mult_local     304 10.0    3.697    4.164    3.699    4.166
 mp_allgather_i34                   111  8.7    1.197    3.807    1.197    3.807
 calculate_norms                    792  9.8    3.612    3.768    3.612    3.768
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.542    3.764
 mp_irecv_dv                       1241 11.2    1.528    3.718    1.528    3.718
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.475    3.529
 ls_scf_post                          1  4.0    0.000    0.000    3.424    3.427
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.942    3.371
 make_images_sizes                  222  9.7    0.000    0.000    0.821    3.288
 mp_alltoall_i44                    222 10.7    0.820    3.287    0.820    3.287
 ls_scf_store_result                  1  5.0    0.000    0.000    3.203    3.238
 dbcsr_finalize                     304  7.8    0.062    0.077    2.192    2.275
 dbcsr_data_new                    4608  9.7    1.792    2.237    1.792    2.237
 dbcsr_merge_all                    275  8.9    0.479    0.531    2.050    2.119
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.022    2.022
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.989    1.990
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.989    1.990
 qs_energies_init_hamiltonians        1  3.0    0.012    0.029    1.917    1.917
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.314000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3788.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_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               8.871125E+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                 284089.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.088    0.117  108.415  108.415
 qs_energies                          1  2.0    0.000    0.000  106.832  106.839
 ls_scf                               1  3.0    0.000    0.000  103.902  103.908
 dbcsr_multiply_generic             111  6.7    0.024    0.027   77.691   77.825
 ls_scf_main                          1  4.0    0.000    0.000   63.309   63.309
 density_matrix_trs4                  2  5.0    0.002    0.003   54.378   54.432
 multiply_cannon                    111  7.7    0.111    0.179   48.547   50.732
 multiply_cannon_loop               111  8.7    0.098    0.100   45.565   48.839
 ls_scf_init_scf                      1  4.0    0.000    0.000   36.809   36.810
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   35.303   35.329
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   32.615   32.626
 mp_waitall_1                      4527 11.1   21.646   25.107   21.646   25.107
 make_m2s                           222  7.7    0.005    0.005   22.607   23.695
 make_images                        222  8.7    3.573    3.890   22.500   23.585
 multiply_cannon_multrec            444  9.7   17.768   18.547   22.400   22.958
 hybrid_alltoall_any                227 10.6    1.655    3.619   12.837   15.753
 make_images_data                   222  9.7    0.003    0.004   13.035   15.135
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002   10.016   10.504
 multiply_cannon_sync_h2d           444  9.7    8.791    8.844    8.791    8.844
 arnoldi_extremal                     4  6.8    0.000    0.000    7.365    7.391
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.365    7.390
 build_subspace                      16  8.4    0.026    0.036    6.813    6.822
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.450    5.606
 dbcsr_matrix_vector_mult_local     304 10.0    5.042    5.347    5.045    5.350
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.067    5.155
 mp_sum_l                           887  5.1    4.136    5.102    4.136    5.102
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.851    5.100
 dbcsr_mm_accdrv_process           1814 10.4    0.269    0.362    4.453    4.585
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.114    4.248    4.114    4.248
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.522    4.170
 compute_matrix_preconditioner        1  6.0    0.002    0.002    3.982    3.988
 ls_scf_post                          1  4.0    0.000    0.000    3.784    3.790
 ls_scf_store_result                  1  5.0    0.000    0.000    3.506    3.543
 make_images_sizes                  222  9.7    0.000    0.000    1.448    3.497
 mp_alltoall_i44                    222 10.7    1.448    3.496    1.448    3.496
 mp_allgather_i34                   111  8.7    1.092    3.487    1.092    3.487
 acc_transpose_blocks               444  9.7    0.003    0.003    0.635    3.475
 acc_transpose_blocks_kernels       444 10.7    0.006    0.006    0.552    3.392
 jit_kernel_transpose                 1 13.0    0.547    3.387    0.547    3.387
 calculate_norms                    792  9.8    3.229    3.275    3.229    3.275
 dbcsr_finalize                     304  7.8    0.082    0.089    3.072    3.169
 dbcsr_merge_all                    275  8.9    0.886    0.914    2.858    2.949
 qs_energies_init_hamiltonians        1  3.0    0.001    0.002    2.900    2.900
 dbcsr_complete_redistribute          5  7.6    1.433    1.477    2.739    2.855
 dbcsr_sort_data                    325 11.1    2.441    2.508    2.441    2.508
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.378    2.482
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.405    2.407
 dbcsr_data_new                    6591  9.6    1.882    2.389    1.882    2.389
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.339    2.341
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.339    2.341
 dbcsr_new_transposed                 4  7.5    0.242    0.253    2.295    2.323
 dbcsr_frobenius_norm                74  6.6    2.058    2.137    2.200    2.228
 dbcsr_add_d                        103  6.2    0.000    0.000    2.126    2.201
 dbcsr_add_anytype                  103  7.2    0.859    0.891    2.126    2.200
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.415000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7053.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b_performance_tests/27/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32        7009386627072       0.0%      0.0%    100.0%
 flops     9 x     9 x    32        7335108845568       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        9866241589248       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        9884108906496       0.0%      0.0%    100.0%
 flops    22 x    22 x    32       13354440523776       0.0%      0.0%    100.0%
 flops    32 x    32 x     9       20607185977344       0.0%      0.0%    100.0%
 flops    32 x    32 x    22       25186560638976       0.0%      0.0%    100.0%
 flops     9 x    32 x    32       28458319085568       0.0%      0.0%    100.0%
 flops    22 x    32 x    32       34782389993472       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       42881542373376       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       55680402235392       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       55680402235392       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       72328573419520       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%      0.0%    100.0%
 flops max/rank                    733.641090E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        26899403712       0.0%      0.0%    100.0%
 number of processed stacks             118860288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     226.3
 marketing flops                   780.439111E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             588.447744E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  78072.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588                4804797.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.045    0.096  301.288  301.291
 qs_mol_dyn_low                       1  2.0    0.003    0.016  299.954  300.002
 qs_forces                            5  3.8    0.005    0.017  299.836  299.841
 qs_energies                          5  4.8    0.004    0.060  296.284  296.364
 scf_env_do_scf                       5  5.8    0.000    0.001  280.003  280.006
 scf_env_do_scf_inner_loop          105  6.6    0.005    0.022  239.233  239.234
 qs_scf_new_mos                     105  7.6    0.001    0.001  185.628  186.762
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  185.628  186.761
 ot_scf_mini                        105  9.6    0.003    0.005  173.781  174.620
 dbcsr_multiply_generic            1445 12.2    0.126    0.135  152.557  158.011
 multiply_cannon                   1445 13.2    0.280    0.292  121.900  138.336
 multiply_cannon_loop              1445 14.2    2.855    3.020  118.286  135.780
 velocity_verlet                      4  3.0    0.003    0.012  135.226  135.227
 mp_waitall_1                    488190 16.1   47.224   76.845   47.224   76.845
 ot_mini                            105 10.6    0.001    0.016   70.668   70.940
 qs_ot_get_p                        112 10.4    0.001    0.001   69.506   70.175
 multiply_cannon_metrocomm3       69360 15.2    0.203    0.213   31.053   64.669
 qs_ot_p2m_diag                      40 11.0    0.020    0.032   53.262   53.398
 cp_dbcsr_syevd                      40 12.0    0.002    0.002   49.228   49.230
 qs_ot_get_derivative                55 11.6    0.001    0.001   48.053   48.450
 multiply_cannon_multrec          69360 15.2   28.667   33.696   38.578   43.624
 cp_fm_syevd                         40 13.0    0.000    0.000   43.311   43.476
 init_scf_loop                        7  6.6    0.000    0.003   40.706   40.708
 cp_fm_redistribute_end              40 14.0   19.099   38.067   19.109   38.077
 cp_fm_syevd_base                    40 14.0   18.953   37.946   18.953   37.946
 rebuild_ks_matrix                  110  8.4    0.000    0.000   35.279   36.266
 qs_ks_build_kohn_sham_matrix       110  9.4    0.014    0.040   35.278   36.266
 prepare_preconditioner               7  7.6    0.000    0.000   34.604   34.648
 make_preconditioner                  7  8.6    0.000    0.001   34.604   34.648
 qs_ks_update_qs_env                112  7.6    0.001    0.001   32.664   33.531
 multiply_cannon_metrocomm1       69360 15.2    0.101    0.109    7.729   33.449
 multiply_cannon_sync_h2d         69360 15.2   27.714   32.604   27.714   32.604
 qs_rho_update_rho_low              110  7.6    0.001    0.002   25.134   25.778
 calculate_rho_elec                 110  8.6    0.030    0.032   25.133   25.778
 make_full_inverse_cholesky           7  9.6    0.000    0.001   25.354   25.474
 apply_preconditioner_dbcsr          62 12.6    0.000    0.001   23.607   23.896
 apply_single                        62 13.6    0.000    0.000   23.606   23.896
 mp_sum_l                          4764 12.2   18.668   22.408   18.668   22.408
 ot_new_cg_direction                 55 11.6    0.001    0.003   21.550   21.553
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   17.805   19.010
 density_rs2pw                      110  9.6    0.005    0.007   17.693   18.164
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   17.878   18.134
 cp_fm_cholesky_invert                7 10.6   17.591   17.623   17.591   17.623
 pw_transfer                       1645 12.4    0.080    0.106   15.034   15.489
 fft_wrap_pw1pw2                   1425 13.5    0.013    0.016   14.894   15.352
 calculate_dm_sparse                110  9.5    0.000    0.001   13.539   13.991
 transfer_rs2pw                     445 10.6    0.007    0.008   13.066   13.579
 init_scf_run                         5  5.8    0.000    0.001   13.294   13.295
 scf_env_initial_rho_setup            5  6.8    0.001    0.005   13.293   13.294
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   12.893   13.091
 fft_wrap_pw1pw2_240                915 15.0    1.137    1.227   12.586   13.044
 make_m2s                          2890 13.2    0.078    0.084   11.539   12.716
 make_images                       2890 14.2    0.241    0.259   11.434   12.607
 sum_up_and_integrate                60 10.3    0.028    0.031   12.460   12.471
 integrate_v_rspace                  60 11.3    0.002    0.002   12.432   12.444
 qs_vxc_create                      110 10.4    0.006    0.048   12.174   12.239
 fft3d_pb                           915 16.0    2.361    2.662   10.799   11.370
 check_diag                          80 13.5    8.594    8.886   10.487   10.647
 dbcsr_mm_accdrv_process         154766 15.8    6.151    6.403    9.785   10.607
 mp_alltoall_z22v                  2340 17.7    7.938    9.004    7.938    9.004
 make_full_single_inverse             7  9.6    0.001    0.001    8.833    8.877
 xc_rho_set_and_dset_create         110 12.4    0.077    0.099    8.170    8.446
 xc_vxc_pw_create                    60 11.3    0.038    0.050    8.238    8.302
 mp_alltoall_d11v                  1300 13.8    6.763    7.988    6.763    7.988
 potential_pw2rs                     60 12.3    0.003    0.003    7.827    7.876
 xc_pw_derive                       510 13.4    0.005    0.006    7.747    7.848
 acc_transpose_blocks             69360 15.2    0.361    0.377    7.191    7.812
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.007    7.683    7.701
 calculate_first_density_matrix       1  7.0    0.000    0.012    7.186    7.208
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    6.785    7.144
 cp_fm_cholesky_decompose            14 10.2    7.072    7.080    7.072    7.080
 make_images_sizes                 2890 15.2    0.004    0.004    5.648    6.920
 mp_alltoall_i44                   2890 16.2    5.644    6.917    5.644    6.917
 transfer_rs2pw_30                  110 11.6    1.299    1.352    6.354    6.877
 transfer_pw2rs                     245 13.2    0.003    0.004    6.611    6.661
 mp_sendrecv_dv                  168740 12.6    6.225    6.435    6.225    6.435
 mp_waitany                        7680 13.5    5.682    6.373    5.682    6.373
 make_images_data                  2890 15.2    0.070    0.078    4.593    6.027
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=301.291000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 5b040937cb7487e394f71cbb1d2cd1b7a7dc8f5b
Summary: empty
Status: OK