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


Updating 5c163be6b..16f0f4032
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 src/rt_propagation_velocity_gauge.F | 2 --
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 GIT Revision: 16f0f4032911ae89ed9404c17c23edc8a547187d


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
#              COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
#              SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (15.09.2022)
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.2
USE_ELPA       := 2021.11.002
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 5.2.3
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.0
#USE_QUIP       := b4336484fb65b0e73211a8f920ae4361c7c353fd
USE_SIRIUS     := 7.3.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.4
HDF5_VER       := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

DFLAGS         := -D__parallel
DFLAGS         += -D__SCALAPACK
DFLAGS         += -D__FFTW3
DFLAGS         += -D__MPI_VERSION=3
DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/01
 job id: 42038490
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/02
 job id: 42038491
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/03
 job id: 42038493
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/04
 job id: 42038501
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/05
 job id: 42038510
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/06
 job id: 42038512
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/07
 job id: 42038513
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/08
 job id: 42038514
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/09
 job id: 42038515
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/10
 job id: 42038516
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/11
 job id: 42038517
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/12
 job id: 42038519
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/13
 job id: 42038520
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/14
 job id: 42038521
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/15
 job id: 42038522
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/16
 job id: 42038523
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/17
 job id: 42038524
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/18
 job id: 42038525
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/19
 job id: 42038526
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/20
 job id: 42038527
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/21
 job id: 42038529
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/22
 job id: 42038530
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/23
 job id: 42038531
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/24
 job id: 42038532
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/25
 job id: 42038533
 --- 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/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/26
 job id: 42038534
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          344                      9.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.036  133.677  133.678
 farming_run                          1  2.0  133.130  133.136  133.644  133.647
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.464902E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              228                1113141.
 MP_Allreduce          489                2263609.
 MP_Sync                27
 MP_Alltoall            38                9316958.
 MP_SendRecv            30                 829726.
 MP_ISendRecv          135                 235435.
 MP_Wait               281
 MP_comm_split           8
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.026  115.317  115.318
 qs_energies                          1  2.0    0.000    0.000  115.083  115.086
 mp2_main                             1  3.0    0.000    0.000  113.130  113.133
 mp2_gpw_main                         1  4.0    0.036    0.044  112.236  112.240
 mp2_ri_gpw_compute_in                1  5.0    0.176    0.179   93.453   93.941
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   55.377   55.868
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.169   41.682   47.080
 get_2c_integrals                     1  6.0    0.000    0.001   37.523   37.898
 integrate_v_rspace                 273  8.0    0.439    0.452   25.069   30.220
 pw_transfer                       6555 10.6    0.376    0.390   27.379   28.234
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.049   25.993   26.702
 grid_integrate_task_list           273  9.0   20.883   26.513   20.883   26.513
 fft_wrap_pw1pw2_100               2178 12.4    1.224    1.435   23.560   24.261
 compute_2c_integrals                 1  7.0    0.003    0.003   19.815   19.816
 compute_2c_integrals_loop_lm         1  8.0    0.009    0.009   18.995   19.494
 mp2_eri_2c_integrate_gpw             1  9.0    2.382    2.445   18.986   19.486
 rpa_ri_compute_en                    1  5.0    0.013    0.015   18.655   18.842
 cp_fm_cholesky_decompose            12  8.2   17.745   18.098   17.745   18.098
 cholesky_decomp                      1  7.0    0.000    0.000   16.561   16.937
 fft3d_s                           5443 13.4   16.137   16.639   16.159   16.661
 ao_to_mo_and_store_B_mult_1        272  7.0   10.857   15.581   10.857   15.581
 calculate_wavefunction             272  8.0    5.405    5.561   12.526   13.185
 rpa_num_int                          1  6.0    0.000    0.006   10.585   10.595
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.548   10.563
 calc_mat_Q                           8  8.0    0.000    0.000    9.314    9.410
 contract_S_to_Q                      8  9.0    0.000    0.000    8.736    8.828
 calc_potential_gpw                 544  9.5    0.005    0.006    8.300    8.698
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.002    0.002    8.278    8.573
 potential_pw2rs                    545 10.0    0.108    0.110    7.711    8.481
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.305    8.388
 parallel_gemm_fm_cosma              14 10.1    8.305    8.388    8.305    8.388
 collocate_single_gaussian          272 10.0    0.040    0.042    7.497    7.793
 create_integ_mat                     1  6.0    0.014    0.028    7.470    7.479
 array2fm                             1  7.0    0.000    0.000    6.594    7.018
 pw_scatter_s                      2720 13.7    4.413    4.586    4.413    4.586
 pw_gather_s                       2722 13.2    3.854    4.236    3.854    4.236
 array2fm_buffer_send                 1  8.0    2.946    3.145    2.946    3.145
 pw_poisson_solve                   545 10.5    1.134    1.189    2.225    2.433
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.239869, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2735.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          344                     10.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.031    0.039  396.022  396.024
 farming_run                          1  2.0  395.228  395.235  395.976  395.979
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.220592E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              703                 408373.
 MP_Allreduce         1825                  23678.
 MP_Sync                38
 MP_Alltoall            77
 MP_SendRecv          2171                2843495.
 MP_ISendRecv         1739                 144022.
 MP_Wait              2051
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.042  209.234  209.234
 qs_energies                          1  2.0    0.000    0.000  209.019  209.023
 scf_env_do_scf                       1  3.0    0.000    0.000  106.221  106.221
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  105.234  105.242
 rebuild_ks_matrix                    4  6.0    0.000    0.000  105.232  105.241
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.065  105.232  105.240
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.848  104.851
 integrate_four_center                4  9.0    0.144    0.453  104.847  104.851
 mp2_main                             1  3.0    0.000    0.000  102.519  102.523
 mp2_gpw_main                         1  4.0    0.032    0.047  101.577  101.585
 integrate_four_center_main           4 10.0    0.087    0.449   96.613   98.824
 integrate_four_center_bin          266 11.0   96.525   98.817   96.525   98.817
 init_scf_loop                        1  4.0    0.000    0.000   91.857   91.858
 mp2_ri_gpw_compute_in                1  5.0    0.065    0.091   74.913   75.931
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.003   54.558   55.578
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.159   42.110   47.321
 integrate_v_rspace                  95  8.0    0.398    0.570   28.484   33.532
 pw_transfer                       2240 10.6    0.148    0.167   29.875   30.365
 ao_to_mo_and_store_B_mult_1         91  7.0   10.763   29.343   10.763   29.343
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.020   28.897   29.343
 grid_integrate_task_list            95  9.0   23.760   29.000   23.760   29.000
 mp2_ri_gpw_compute_en                1  5.0    0.057    0.068   26.507   28.170
 fft_wrap_pw1pw2_100                730 12.4    1.258    1.410   26.637   27.114
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.846    1.927   24.833   24.845
 get_2c_integrals                     1  6.0    0.000    0.003   20.246   20.288
 compute_2c_integrals                 1  7.0    0.003    0.004   19.225   19.230
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   18.809   19.095
 mp2_eri_2c_integrate_gpw             1  9.0    1.746    1.850   18.808   19.093
 fft3d_s                           1823 13.4   18.414   18.761   18.427   18.775
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.362   14.363
 calculate_wavefunction              91  8.0    2.014    2.045    9.746    9.986
 potential_pw2rs                    186 10.0    0.033    0.035    8.599    9.221
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.555    0.583    8.712    8.967
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.204    8.493
 local_gemm                         172  8.0    8.157    8.418    8.157    8.418
 mp2_ri_gpw_compute_en_comm          22  7.0    0.499    0.525    7.885    8.301
 calc_potential_gpw                 182  9.5    0.002    0.002    7.927    8.131
 collocate_single_gaussian           91 10.0    0.017    0.020    7.852    8.072
 mp_sync                             38 10.4    2.906    6.571    2.906    6.571
 mp2_ri_gpw_compute_en_ener         172  7.0    6.345    6.398    6.345    6.398
 mp_sendrecv_dm3                   2068  8.0    5.921    6.342    5.921    6.342
 pw_gather_s                        912 13.2    4.921    5.437    4.921    5.437
 pw_scatter_s                       910 13.7    3.938    4.233    3.938    4.233
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.563658, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             450.379776E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62385.
 MP_Allreduce        10249                    271.
 MP_Sync               580
 MP_Alltoall          2083                 592243.
 MP_ISendRecv        45220                   5520.
 MP_Wait             60486
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.054   57.163   57.165
 qs_mol_dyn_low                       1  2.0    0.003    0.003   56.833   56.840
 qs_forces                           11  3.9    0.002    0.002   56.771   56.772
 qs_energies                         11  4.9    0.001    0.002   55.338   55.350
 scf_env_do_scf                      11  5.9    0.000    0.001   44.555   44.556
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   42.434   42.435
 dbcsr_multiply_generic            2286 12.5    0.092    0.098   38.661   39.138
 qs_scf_new_mos                     108  7.5    0.000    0.001   32.380   32.683
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   32.380   32.683
 multiply_cannon                   2286 13.5    0.184    0.200   30.957   32.457
 multiply_cannon_loop              2286 14.5    1.491    1.564   30.234   31.736
 ot_scf_mini                        108  9.5    0.002    0.002   30.739   30.927
 velocity_verlet                     10  3.0    0.001    0.002   25.956   25.957
 ot_mini                            108 10.5    0.001    0.001   19.813   20.060
 mp_waitall_1                    267858 16.1   10.612   19.966   10.612   19.966
 multiply_cannon_metrocomm3       54864 15.5    0.066    0.072    7.752   18.073
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.839   17.006
 multiply_cannon_multrec          54864 15.5    4.180    6.492    7.617   11.057
 init_scf_run                        11  5.9    0.000    0.001    9.546    9.546
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    9.546    9.546
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.837    7.986
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.837    7.986
 multiply_cannon_sync_h2d         54864 15.5    5.780    7.729    5.780    7.729
 mp_sum_l                          7207 12.9    5.691    7.439    5.691    7.439
 calculate_first_density_matrix       1  7.0    0.001    0.001    7.328    7.339
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    7.072    7.073
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.922    7.060
 acc_transpose_blocks             54864 15.5    0.229    0.246    4.963    7.042
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.793    6.847
 qs_ot_get_p                        119 10.4    0.001    0.001    6.287    6.554
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.711    6.168
 acc_transpose_blocks_kernels     54864 16.5    0.257    0.386    3.966    5.894
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.598    5.721
 jit_kernel_transpose                 5 15.5    3.709    5.513    3.709    5.513
 dbcsr_mm_accdrv_process          76910 16.1    1.172    1.810    3.360    4.818
 sum_up_and_integrate               119 10.3    0.012    0.014    4.493    4.500
 integrate_v_rspace                 119 11.3    0.002    0.002    4.481    4.489
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.152    4.280
 calculate_rho_elec                 119  8.7    0.011    0.016    4.152    4.280
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    3.443    3.490
 multiply_cannon_metrocomm1       54864 15.5    0.051    0.057    1.943    3.449
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.909    3.087
 apply_single                       119 13.6    0.000    0.000    2.909    3.087
 calculate_dm_sparse                119  9.5    0.000    0.000    2.928    3.086
 jit_kernel_multiply                 13 15.8    2.126    2.957    2.126    2.957
 rs_pw_transfer                     974 11.9    0.012    0.013    2.776    2.887
 ot_diis_step                       108 11.5    0.006    0.006    2.704    2.704
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.601    2.601
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.482    2.553
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.389    2.389
 cp_fm_redistribute_end              50 14.0    2.170    2.367    2.174    2.368
 cp_fm_diag_elpa_base                50 14.0    0.192    2.321    0.193    2.333
 density_rs2pw                      119  9.7    0.004    0.004    2.193    2.296
 wfi_extrapolate                     11  7.9    0.001    0.001    2.151    2.152
 grid_integrate_task_list           119 12.3    2.022    2.121    2.022    2.121
 init_scf_loop                       11  6.9    0.000    0.000    2.101    2.102
 mp_sum_d                          4129 12.0    1.329    1.978    1.329    1.978
 potential_pw2rs                    119 12.3    0.004    0.004    1.847    1.864
 make_m2s                          4572 13.5    0.054    0.056    1.707    1.750
 pw_transfer                       1439 11.6    0.051    0.056    1.661    1.732
 make_images                       4572 14.5    0.132    0.138    1.625    1.667
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.586    1.658
 mp_alltoall_d11v                  2130 13.8    1.413    1.558    1.413    1.558
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.447    1.467
 fft3d_ps                          1201 14.6    0.358    0.460    1.363    1.427
 grid_collocate_task_list           119  9.7    1.286    1.350    1.286    1.350
 mp_waitany                       12084 13.8    1.214    1.343    1.214    1.343
 fft_wrap_pw1pw2_140                487 13.2    0.081    0.094    1.203    1.277
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=57.165000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.181818, yerr=1.113404
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             487.108608E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62664.
 MP_Allreduce        10226                    305.
 MP_Sync               104
 MP_Alltoall          2060                1032117.
 MP_ISendRecv        33558                  37093.
 MP_Wait             40318
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.030   44.121   44.123
 qs_mol_dyn_low                       1  2.0    0.003    0.003   43.886   43.893
 qs_forces                           11  3.9    0.002    0.003   43.826   43.827
 qs_energies                         11  4.9    0.001    0.002   42.130   42.133
 scf_env_do_scf                      11  5.9    0.000    0.001   32.152   32.153
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   29.566   29.566
 dbcsr_multiply_generic            2286 12.5    0.100    0.102   26.698   27.081
 multiply_cannon                   2286 13.5    0.209    0.219   21.395   23.000
 multiply_cannon_loop              2286 14.5    0.904    0.979   20.199   21.661
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.378   20.623
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.378   20.623
 ot_scf_mini                        108  9.5    0.002    0.003   19.468   19.639
 velocity_verlet                     10  3.0    0.001    0.002   18.728   18.729
 mp_waitall_1                    217478 16.2    8.039   16.338    8.039   16.338
 multiply_cannon_metrocomm3       27432 15.5    0.068    0.070    5.875   14.428
 ot_mini                            108 10.5    0.001    0.001   12.155   12.391
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.667    9.843
 multiply_cannon_multrec          27432 15.5    1.970    4.555    5.926    8.943
 init_scf_run                        11  5.9    0.000    0.001    8.749    8.749
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    8.749    8.749
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.245    7.390
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    7.245    7.389
 calculate_first_density_matrix       1  7.0    0.000    0.001    7.202    7.204
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    6.687    6.690
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.398    6.529
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.471    6.512
 acc_transpose_blocks             27432 15.5    0.109    0.113    4.442    6.336
 dbcsr_mm_accdrv_process          47894 16.0    3.151    5.099    3.888    5.734
 acc_transpose_blocks_kernels     27432 16.5    0.184    0.272    3.905    5.714
 jit_kernel_transpose                 5 15.5    3.721    5.446    3.721    5.446
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.746    4.583
 qs_ot_get_p                        119 10.4    0.001    0.001    4.318    4.553
 sum_up_and_integrate               119 10.3    0.024    0.027    4.282    4.289
 integrate_v_rspace                 119 11.3    0.002    0.002    4.258    4.268
 mp_sum_l                          7207 12.9    2.199    4.220    2.199    4.220
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.069    4.154
 apply_single                       119 13.6    0.000    0.000    3.069    4.154
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.731    3.779
 calculate_rho_elec                 119  8.7    0.021    0.024    3.731    3.778
 make_m2s                          4572 13.5    0.052    0.054    2.662    2.910
 rs_pw_transfer                     974 11.9    0.010    0.011    2.752    2.847
 make_images                       4572 14.5    0.201    0.238    2.574    2.820
 multiply_cannon_sync_h2d         27432 15.5    2.163    2.776    2.163    2.776
 qs_ot_p2m_diag                      50 11.0    0.008    0.013    2.738    2.757
 init_scf_loop                       11  6.9    0.000    0.000    2.559    2.560
 ot_diis_step                       108 11.5    0.010    0.011    2.435    2.436
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.274    2.364
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.288    2.288
 calculate_dm_sparse                119  9.5    0.000    0.000    2.159    2.230
 density_rs2pw                      119  9.7    0.004    0.004    2.092    2.178
 potential_pw2rs                    119 12.3    0.006    0.007    2.033    2.044
 grid_integrate_task_list           119 12.3    1.834    1.926    1.834    1.926
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.918    1.918
 cp_fm_redistribute_end              50 14.0    1.581    1.892    1.585    1.893
 cp_fm_diag_elpa_base                50 14.0    0.299    1.827    0.306    1.857
 pw_transfer                       1439 11.6    0.063    0.067    1.814    1.849
 jit_kernel_multiply                  9 16.1    0.684    1.811    0.684    1.811
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.008    1.725    1.759
 make_images_data                  4572 15.5    0.045    0.051    1.213    1.682
 prepare_preconditioner              11  7.9    0.000    0.000    1.650    1.677
 make_preconditioner                 11  8.9    0.000    0.000    1.650    1.677
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.547    1.604
 hybrid_alltoall_any               4725 16.4    0.051    0.111    1.050    1.567
 wfi_extrapolate                     11  7.9    0.001    0.001    1.498    1.498
 fft3d_ps                          1201 14.6    0.496    0.547    1.428    1.463
 mp_allgather_i34                  2286 14.5    0.639    1.419    0.639    1.419
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.360    1.367
 mp_alltoall_d11v                  2130 13.8    1.247    1.361    1.247    1.361
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.259    1.306
 grid_collocate_task_list           119  9.7    1.243    1.304    1.243    1.304
 fft_wrap_pw1pw2_140                487 13.2    0.076    0.083    1.265    1.297
 mp_sum_d                          4129 12.0    0.596    1.038    0.596    1.038
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.939    0.940
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.905    0.919
 make_images_sizes                 4572 15.5    0.005    0.005    0.635    0.899
 mp_alltoall_i44                   4572 16.5    0.630    0.894    0.630    0.894
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=44.123000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.636364, yerr=1.298442
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             521.580544E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62660.
 MP_Allreduce        10225                    303.
 MP_Sync               104
 MP_Alltoall          1821                1607811.
 MP_ISendRecv        22134                  57667.
 MP_Wait             33054
 MP_comm_split          50
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.034   39.182   39.183
 qs_mol_dyn_low                       1  2.0    0.003    0.003   38.828   38.836
 qs_forces                           11  3.9    0.002    0.002   38.750   38.751
 qs_energies                         11  4.9    0.001    0.001   37.157   37.160
 scf_env_do_scf                      11  5.9    0.000    0.001   27.298   27.299
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   24.475   24.476
 dbcsr_multiply_generic            2286 12.5    0.093    0.095   22.183   22.327
 multiply_cannon                   2286 13.5    0.195    0.200   18.370   19.176
 multiply_cannon_loop              2286 14.5    0.640    0.669   17.472   18.321
 velocity_verlet                     10  3.0    0.010    0.026   16.295   16.296
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.055   16.069
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.054   16.069
 ot_scf_mini                        108  9.5    0.002    0.003   15.293   15.302
 ot_mini                            108 10.5    0.001    0.001    9.440    9.460
 init_scf_run                        11  5.9    0.000    0.001    8.652    8.652
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    8.652    8.652
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.845    7.857
 calculate_first_density_matrix       1  7.0    0.000    0.001    7.280    7.281
 multiply_cannon_multrec          18288 15.5    1.929    2.913    6.806    7.156
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    6.608    6.609
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.564    6.582
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.564    6.582
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.405    6.420
 acc_transpose_blocks             18288 15.5    0.076    0.078    6.165    6.185
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.802    5.818
 acc_transpose_blocks_kernels     18288 16.5    0.212    0.222    5.720    5.732
 dbcsr_mm_accdrv_process          38222 16.0    4.090    5.517    4.794    5.574
 jit_kernel_transpose                 5 15.6    5.508    5.514    5.508    5.514
 mp_waitall_1                    169478 16.3    3.694    4.662    3.694    4.662
 sum_up_and_integrate               119 10.3    0.029    0.030    4.169    4.172
 integrate_v_rspace                 119 11.3    0.002    0.003    4.139    4.146
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.978    3.602
 qs_ot_get_p                        119 10.4    0.001    0.001    3.567    3.594
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.533    3.538
 calculate_rho_elec                 119  8.7    0.030    0.031    3.532    3.538
 init_scf_loop                       11  6.9    0.000    0.000    2.802    2.803
 rs_pw_transfer                     974 11.9    0.009    0.010    2.665    2.776
 multiply_cannon_metrocomm3       18288 15.5    0.045    0.046    1.636    2.452
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.071    2.427
 apply_single                       119 13.6    0.000    0.000    2.071    2.427
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    2.299    2.306
 density_rs2pw                      119  9.7    0.004    0.004    2.119    2.231
 make_m2s                          4572 13.5    0.044    0.045    2.100    2.217
 make_images                       4572 14.5    0.192    0.205    2.015    2.131
 calculate_dm_sparse                119  9.5    0.000    0.000    2.007    2.019
 prepare_preconditioner              11  7.9    0.000    0.000    1.997    2.000
 make_preconditioner                 11  8.9    0.000    0.000    1.997    2.000
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.997    1.998
 potential_pw2rs                    119 12.3    0.007    0.008    1.934    1.944
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.846    1.931
 jit_kernel_multiply                 10 16.0    0.651    1.929    0.651    1.929
 grid_integrate_task_list           119 12.3    1.806    1.897    1.806    1.897
 pw_transfer                       1439 11.6    0.063    0.066    1.824    1.834
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.790    1.795
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.734    1.745
 mp_sum_l                          7207 12.9    1.327    1.727    1.327    1.727
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.704    1.706
 multiply_cannon_sync_h2d         18288 15.5    1.343    1.687    1.343    1.687
 cp_fm_redistribute_end              50 14.0    1.261    1.673    1.262    1.674
 cp_fm_diag_elpa_base                50 14.0    0.394    1.597    0.408    1.635
 ot_diis_step                       108 11.5    0.011    0.011    1.555    1.555
 fft3d_ps                          1201 14.6    0.505    0.522    1.420    1.431
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.342    1.348
 wfi_extrapolate                     11  7.9    0.001    0.001    1.324    1.324
 fft_wrap_pw1pw2_140                487 13.2    0.086    0.089    1.275    1.285
 grid_collocate_task_list           119  9.7    1.204    1.277    1.204    1.277
 make_images_data                  4572 15.5    0.045    0.048    0.911    1.079
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.974    0.998
 hybrid_alltoall_any               4725 16.4    0.055    0.114    0.766    0.960
 mp_alltoall_d11v                  2130 13.8    0.796    0.949    0.796    0.949
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.942    0.943
 cp_fm_cholesky_invert               11 10.9    0.909    0.914    0.909    0.914
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.835    0.839
 mp_alltoall_z22v                  1201 16.6    0.739    0.801    0.739    0.801
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=39.183000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.363636, yerr=2.057038
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             553.517056E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62659.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                2412273.
 MP_ISendRecv        16422                  74133.
 MP_Wait             24482
 MP_comm_split          50
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.044   35.208   35.209
 qs_mol_dyn_low                       1  2.0    0.003    0.003   34.967   34.974
 qs_forces                           11  3.9    0.002    0.002   34.908   34.910
 qs_energies                         11  4.9    0.004    0.021   33.200   33.206
 scf_env_do_scf                      11  5.9    0.001    0.001   28.162   28.163
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   24.610   24.610
 dbcsr_multiply_generic            2286 12.5    0.100    0.104   18.232   18.409
 velocity_verlet                     10  3.0    0.001    0.002   17.813   17.815
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.328   16.376
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.328   16.376
 ot_scf_mini                        108  9.5    0.003    0.004   15.384   15.433
 multiply_cannon                   2286 13.5    0.231    0.259   14.524   14.838
 multiply_cannon_loop              2286 14.5    0.937    0.971   13.572   13.940
 ot_mini                            108 10.5    0.001    0.001    9.480    9.543
 multiply_cannon_multrec          27432 15.5    2.343    3.023    8.588    8.944
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.661    7.712
 dbcsr_mm_accdrv_process          47916 15.9    5.274    7.306    6.151    7.363
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.552    6.601
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    6.552    6.600
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.831    5.873
 sum_up_and_integrate               119 10.3    0.034    0.037    3.829    3.838
 integrate_v_rspace                 119 11.3    0.002    0.003    3.795    3.804
 init_scf_run                        11  5.9    0.000    0.001    3.651    3.653
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.651    3.653
 init_scf_loop                       11  6.9    0.000    0.002    3.531    3.531
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.346    3.377
 calculate_rho_elec                 119  8.7    0.040    0.046    3.346    3.376
 qs_ot_get_p                        119 10.4    0.001    0.001    3.293    3.369
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.689    3.149
 mp_waitall_1                    145218 16.4    2.336    3.048    2.336    3.048
 prepare_preconditioner              11  7.9    0.000    0.000    2.678    2.687
 make_preconditioner                 11  8.9    0.000    0.000    2.678    2.687
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.274    2.614
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.118    2.565
 apply_single                       119 13.6    0.000    0.000    2.118    2.565
 make_m2s                          4572 13.5    0.054    0.056    2.241    2.361
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.281    2.285
 make_images                       4572 14.5    0.275    0.336    2.134    2.252
 rs_pw_transfer                     974 11.9    0.009    0.009    2.109    2.221
 calculate_dm_sparse                119  9.5    0.000    0.000    2.063    2.116
 qs_ot_p2m_diag                      50 11.0    0.015    0.022    2.011    2.020
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.958    1.983
 density_rs2pw                      119  9.7    0.003    0.004    1.835    1.939
 grid_integrate_task_list           119 12.3    1.828    1.899    1.828    1.899
 pw_transfer                       1439 11.6    0.063    0.066    1.811    1.841
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.816    1.817
 jit_kernel_multiply                 10 15.9    0.816    1.817    0.816    1.817
 ot_diis_step                       108 11.5    0.012    0.012    1.779    1.779
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.722    1.754
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.691    1.692
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.621    1.636
 potential_pw2rs                    119 12.3    0.008    0.009    1.603    1.610
 mp_sum_l                          7207 12.9    1.050    1.561    1.050    1.561
 acc_transpose_blocks             27432 15.5    0.113    0.116    1.477    1.513
 multiply_cannon_metrocomm3       27432 15.5    0.037    0.039    0.845    1.464
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.451    1.452
 fft3d_ps                          1201 14.6    0.537    0.591    1.401    1.425
 fft_wrap_pw1pw2_140                487 13.2    0.085    0.093    1.389    1.425
 cp_fm_redistribute_end              50 14.0    0.956    1.424    0.957    1.425
 cp_fm_diag_elpa_base                50 14.0    0.444    1.362    0.465    1.401
 wfi_extrapolate                     11  7.9    0.001    0.001    1.322    1.322
 grid_collocate_task_list           119  9.7    1.221    1.314    1.221    1.314
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.240    1.250
 cp_fm_upper_to_full                 72 13.5    0.829    1.155    0.829    1.155
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.106    1.126
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.107    1.109
 dbcsr_complete_redistribute        329 12.2    0.123    0.146    0.818    1.105
 multiply_cannon_sync_h2d         27432 15.5    0.981    1.039    0.981    1.039
 make_images_data                  4572 15.5    0.045    0.049    0.890    1.031
 hybrid_alltoall_any               4725 16.4    0.062    0.151    0.772    0.937
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.598    0.875
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.791    0.869
 acc_transpose_blocks_kernels     27432 16.5    0.272    0.278    0.844    0.866
 mp_alltoall_d11v                  2130 13.8    0.759    0.862    0.759    0.862
 cp_fm_cholesky_invert               11 10.9    0.834    0.837    0.834    0.837
 multiply_cannon_metrocomm1       27432 15.5    0.033    0.034    0.229    0.834
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.809    0.814
 mp_alltoall_z22v                  1201 16.6    0.746    0.771    0.746    0.771
 mp_alltoall_i22                    627 13.8    0.443    0.751    0.443    0.751
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.209000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.454545, yerr=3.367320
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             613.031936E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62658.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                3682667.
 MP_ISendRecv        10710                  94533.
 MP_Wait             16690
 MP_comm_split          50
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.029   28.471   28.472
 qs_mol_dyn_low                       1  2.0    0.003    0.003   28.273   28.281
 qs_forces                           11  3.9    0.002    0.002   28.067   28.069
 qs_energies                         11  4.9    0.001    0.001   26.341   26.345
 scf_env_do_scf                      11  5.9    0.000    0.001   21.644   21.644
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   18.971   18.971
 velocity_verlet                     10  3.0    0.002    0.002   14.823   14.835
 dbcsr_multiply_generic            2286 12.5    0.091    0.093   12.407   12.485
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.327   11.346
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.327   11.346
 ot_scf_mini                        108  9.5    0.002    0.002   10.629   10.654
 multiply_cannon                   2286 13.5    0.229    0.235    9.617   10.126
 multiply_cannon_loop              2286 14.5    0.331    0.342    8.634    8.827
 multiply_cannon_multrec           9144 15.5    1.577    1.814    5.748    5.976
 ot_mini                            108 10.5    0.001    0.001    5.924    5.953
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.850    5.873
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.850    5.872
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.202    5.223
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.582    4.608
 dbcsr_mm_accdrv_process          12550 15.8    3.202    4.089    4.068    4.129
 sum_up_and_integrate               119 10.3    0.037    0.040    3.584    3.590
 integrate_v_rspace                 119 11.3    0.003    0.003    3.547    3.553
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.281    3.289
 calculate_rho_elec                 119  8.7    0.060    0.061    3.280    3.289
 init_scf_run                        11  5.9    0.000    0.001    3.254    3.254
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.254    3.254
 qs_ot_get_p                        119 10.4    0.001    0.001    2.872    2.906
 init_scf_loop                       11  6.9    0.000    0.000    2.650    2.652
 mp_waitall_1                    121218 16.5    1.906    2.455    1.906    2.455
 make_m2s                          4572 13.5    0.034    0.035    1.939    2.126
 calculate_first_density_matrix       1  7.0    0.001    0.001    2.054    2.056
 make_images                       4572 14.5    0.270    0.304    1.850    2.036
 grid_integrate_task_list           119 12.3    1.845    1.921    1.845    1.921
 prepare_preconditioner              11  7.9    0.000    0.000    1.909    1.912
 make_preconditioner                 11  8.9    0.000    0.000    1.909    1.912
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.887    1.889
 rs_pw_transfer                     974 11.9    0.008    0.008    1.756    1.843
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.795    1.822
 density_rs2pw                      119  9.7    0.003    0.004    1.694    1.778
 calculate_dm_sparse                119  9.5    0.000    0.000    1.732    1.750
 pw_transfer                       1439 11.6    0.063    0.065    1.726    1.734
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.675    1.676
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.636    1.643
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.606    1.621
 jit_kernel_multiply                  9 15.8    0.829    1.617    0.829    1.617
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.534    1.536
 potential_pw2rs                    119 12.3    0.010    0.010    1.374    1.377
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.362    1.369
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.361    1.362
 cp_fm_redistribute_end              50 14.0    0.676    1.335    0.678    1.337
 grid_collocate_task_list           119  9.7    1.272    1.333    1.272    1.333
 ot_diis_step                       108 11.5    0.012    0.013    1.327    1.327
 cp_fm_diag_elpa_base                50 14.0    0.613    1.259    0.657    1.316
 fft3d_ps                          1201 14.6    0.537    0.550    1.301    1.309
 fft_wrap_pw1pw2_140                487 13.2    0.083    0.088    1.293    1.301
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.223    1.236
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.198    1.222
 apply_single                       119 13.6    0.000    0.000    1.198    1.222
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.217    1.219
 make_images_data                  4572 15.5    0.039    0.042    0.936    1.195
 hybrid_alltoall_any               4725 16.4    0.062    0.175    0.880    1.187
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.136    1.140
 wfi_extrapolate                     11  7.9    0.001    0.001    1.138    1.138
 cp_fm_cholesky_invert               11 10.9    0.999    1.003    0.999    1.003
 mp_alltoall_d11v                  2130 13.8    0.836    0.934    0.836    0.934
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.868    0.919
 acc_transpose_blocks              9144 15.5    0.039    0.040    0.896    0.904
 mp_allgather_i34                  2286 14.5    0.315    0.805    0.315    0.805
 multiply_cannon_sync_h2d          9144 15.5    0.705    0.786    0.705    0.786
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.771    0.774
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.766    0.773
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.675    0.723
 mp_alltoall_z22v                  1201 16.6    0.638    0.672    0.638    0.672
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.122    0.653    0.657
 multiply_cannon_metrocomm3        9144 15.5    0.018    0.019    0.335    0.630
 dbcsr_complete_redistribute        329 12.2    0.159    0.170    0.579    0.617
 mp_waitany                        5200 13.7    0.477    0.578    0.477    0.578
 qs_create_task_list                 11  7.9    0.001    0.001    0.548    0.572
 generate_qs_task_list               11  8.9    0.191    0.213    0.548    0.571
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.472000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=580.181818, yerr=6.087516
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             752.943104E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63729.
 MP_Allreduce        10074                    433.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_ISendRecv         4998                 189067.
 MP_Wait              8898
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.036   42.718   42.718
 qs_mol_dyn_low                       1  2.0    0.003    0.003   42.486   42.499
 qs_forces                           11  3.9    0.002    0.002   42.425   42.425
 qs_energies                         11  4.9    0.002    0.002   40.445   40.448
 scf_env_do_scf                      11  5.9    0.001    0.001   34.581   34.582
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   26.249   26.251
 velocity_verlet                     10  3.0    0.002    0.002   23.894   23.900
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   18.229   18.345
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.017   17.109
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.017   17.108
 ot_scf_mini                        108  9.5    0.002    0.002   15.899   15.995
 multiply_cannon                   2286 13.5    0.304    0.312   13.813   14.754
 multiply_cannon_loop              2286 14.5    0.342    0.350   12.490   13.416
 ot_mini                            108 10.5    0.001    0.001    9.394    9.511
 multiply_cannon_multrec           9144 15.5    3.487    4.928    8.627    8.780
 init_scf_loop                       11  6.9    0.000    0.000    8.300    8.303
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.307    7.404
 prepare_preconditioner              11  7.9    0.000    0.000    7.373    7.386
 make_preconditioner                 11  8.9    0.000    0.000    7.373    7.386
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.867    7.261
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.002    7.144
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.002    7.143
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.338    6.466
 dbcsr_mm_accdrv_process          12550 15.8    3.925    5.266    5.014    6.437
 cp_fm_upper_to_full                 72 14.2    3.346    4.794    3.346    4.794
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.910    3.971
 calculate_rho_elec                 119  8.7    0.118    0.121    3.910    3.971
 mp_waitall_1                     97218 16.6    2.976    3.841    2.976    3.841
 init_scf_run                        11  5.9    0.000    0.001    3.823    3.823
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.823    3.823
 sum_up_and_integrate               119 10.3    0.064    0.065    3.816    3.821
 qs_ot_get_p                        119 10.4    0.001    0.001    3.652    3.791
 integrate_v_rspace                 119 11.3    0.003    0.003    3.752    3.759
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.586    3.094
 dbcsr_complete_redistribute        329 12.2    0.286    0.293    2.122    2.976
 make_m2s                          4572 13.5    0.038    0.038    2.581    2.775
 make_images                       4572 14.5    0.356    0.386    2.461    2.655
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.765    2.624
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.302    2.541
 apply_single                       119 13.6    0.000    0.000    2.302    2.541
 mp_alltoall_i22                    627 13.8    1.553    2.396    1.553    2.396
 calculate_first_density_matrix       1  7.0    0.001    0.001    2.313    2.376
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.500    2.350
 calculate_dm_sparse                119  9.5    0.000    0.000    2.242    2.303
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.227    2.228
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    1.423    2.219
 pw_transfer                       1439 11.6    0.066    0.067    2.129    2.133
 grid_integrate_task_list           119 12.3    2.039    2.058    2.039    2.058
 ot_diis_step                       108 11.5    0.014    0.014    2.054    2.055
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.034    2.038
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.999    1.999
 mp_sum_l                          7207 12.9    1.300    1.994    1.300    1.994
 density_rs2pw                      119  9.7    0.003    0.003    1.912    1.953
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.938    1.939
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.849    1.898
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.755    1.755
 jit_kernel_multiply                 10 15.7    1.061    1.727    1.061    1.727
 cp_fm_cholesky_invert               11 10.9    1.706    1.710    1.706    1.710
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.656    1.688
 fft3d_ps                          1201 14.6    0.569    0.579    1.667    1.671
 fft_wrap_pw1pw2_140                487 13.2    0.088    0.089    1.655    1.660
 rs_pw_transfer                     974 11.9    0.009    0.009    1.544    1.604
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.601    1.603
 cp_fm_diag_elpa_base                50 14.0    1.447    1.505    1.599    1.601
 hybrid_alltoall_any               4725 16.4    0.088    0.150    1.266    1.554
 make_images_data                  4572 15.5    0.043    0.045    1.249    1.521
 grid_collocate_task_list           119  9.7    1.471    1.499    1.471    1.499
 wfi_extrapolate                     11  7.9    0.001    0.001    1.393    1.393
 mp_alltoall_d11v                  2130 13.8    1.297    1.390    1.297    1.390
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.280    1.339
 potential_pw2rs                    119 12.3    0.014    0.015    1.312    1.314
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.202    1.226
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.093    1.106
 multiply_cannon_sync_h2d          9144 15.5    1.040    1.042    1.040    1.042
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.991    1.040
 mp_alltoall_z22v                  1201 16.6    0.964    0.983    0.964    0.983
 qs_create_task_list                 11  7.9    0.001    0.001    0.942    0.953
 generate_qs_task_list               11  8.9    0.373    0.392    0.941    0.952
 acc_transpose_blocks              9144 15.5    0.039    0.039    0.898    0.899
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.878    0.892
 copy_dbcsr_to_fm                   153 11.3    0.002    0.002    0.825    0.868
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.718000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.545455, yerr=12.999046
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             500.219904E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65372.
 MP_Allreduce         9840                    486.
 MP_Sync               100
 MP_Alltoall          1938                2451464.
 MP_ISendRecv        41800                   9096.
 MP_Wait             58168
 MP_comm_split          48
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.031   82.509   82.510
 qs_mol_dyn_low                       1  2.0    0.003    0.003   82.272   82.283
 qs_forces                           11  3.9    0.002    0.003   82.196   82.197
 qs_energies                         11  4.9    0.001    0.002   79.339   79.357
 scf_env_do_scf                      11  5.9    0.000    0.001   70.573   70.575
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.974   64.974
 dbcsr_multiply_generic            2055 12.4    0.115    0.118   52.271   52.556
 qs_scf_new_mos                      99  7.5    0.000    0.001   48.089   48.203
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   48.088   48.203
 ot_scf_mini                         99  9.5    0.002    0.002   45.676   45.796
 multiply_cannon                   2055 13.4    0.205    0.222   42.643   43.617
 multiply_cannon_loop              2055 14.4    1.550    1.587   41.623   42.695
 velocity_verlet                     10  3.0    0.001    0.002   41.701   41.701
 ot_mini                             99 10.5    0.001    0.001   27.800   27.914
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.979   21.105
 multiply_cannon_multrec          49320 15.4   12.121   12.907   17.136   17.834
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.427   14.626
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   14.426   14.625
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.667   12.844
 mp_waitall_1                    241148 16.1   11.877   12.749   11.877   12.749
 multiply_cannon_sync_h2d         49320 15.4    9.914   10.740    9.914   10.740
 qs_ot_get_p                        110 10.4    0.001    0.001    9.323    9.444
 multiply_cannon_metrocomm3       49320 15.4    0.076    0.080    7.051    8.339
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.206    7.697
 apply_single                       110 13.6    0.000    0.001    7.206    7.697
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.033    7.588
 sum_up_and_integrate               110 10.3    0.037    0.044    7.016    7.031
 integrate_v_rspace                 110 11.3    0.003    0.003    6.979    7.003
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.935    7.002
 init_scf_run                        11  5.9    0.000    0.001    6.754    6.754
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.753    6.754
 ot_diis_step                        99 11.5    0.005    0.006    6.557    6.557
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.149    6.281
 calculate_rho_elec                 110  8.6    0.020    0.024    6.149    6.280
 qs_ot_p2m_diag                      48 11.0    0.012    0.018    6.084    6.115
 mp_sum_l                          6514 12.8    5.213    5.933    5.213    5.933
 init_scf_loop                       11  6.9    0.000    0.000    5.573    5.573
 dbcsr_mm_accdrv_process          87628 16.1    2.070    2.157    4.894    5.196
 cp_dbcsr_syevd                      48 12.0    0.002    0.002    5.080    5.080
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.590    4.591
 cp_fm_redistribute_end              48 14.0    3.999    4.566    4.003    4.567
 cp_fm_diag_elpa_base                48 14.0    0.557    4.470    0.561    4.493
 make_m2s                          4110 13.4    0.061    0.065    3.947    4.050
 wfi_extrapolate                     11  7.9    0.001    0.001    3.994    3.994
 rs_pw_transfer                     902 11.9    0.012    0.014    3.718    3.961
 make_images                       4110 14.4    0.177    0.190    3.852    3.958
 calculate_dm_sparse                110  9.5    0.000    0.001    3.775    3.887
 multiply_cannon_metrocomm1       49320 15.4    0.059    0.062    2.730    3.664
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.588    3.592
 prepare_preconditioner              11  7.9    0.000    0.000    3.428    3.447
 make_preconditioner                 11  8.9    0.000    0.000    3.428    3.447
 grid_integrate_task_list           110 12.3    3.239    3.400    3.239    3.400
 density_rs2pw                      110  9.6    0.004    0.004    3.228    3.389
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.292    3.331
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.254    3.303
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.217    3.273
 pw_transfer                       1331 11.6    0.053    0.062    2.868    2.925
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.781    2.840
 calculate_first_density_matrix       1  7.0    0.001    0.001    2.673    2.679
 potential_pw2rs                    110 12.3    0.006    0.007    2.615    2.639
 jit_kernel_multiply                 13 15.9    2.539    2.577    2.539    2.577
 mp_alltoall_d11v                  2046 13.8    2.104    2.480    2.104    2.480
 fft_wrap_pw1pw2_140                451 13.1    0.176    0.195    2.334    2.398
 fft3d_ps                          1111 14.6    0.751    0.836    2.311    2.364
 acc_transpose_blocks             49320 15.4    0.218    0.226    2.175    2.242
 mp_waitany                       14300 13.8    1.838    2.232    1.838    2.232
 grid_collocate_task_list           110  9.6    2.088    2.205    2.088    2.205
 mp_sum_d                          3883 11.9    1.417    1.984    1.417    1.984
 make_images_data                  4110 15.4    0.043    0.046    1.789    1.923
 cp_fm_cholesky_invert               11 10.9    1.918    1.922    1.918    1.922
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.899    1.921
 hybrid_alltoall_any               4261 16.3    0.081    0.481    1.534    1.814
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.638    1.660
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.510000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.090909, yerr=2.678349
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             588.865536E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65587.
 MP_Allreduce         9839                    562.
 MP_Sync               100
 MP_Alltoall          1717                2050137.
 MP_ISendRecv        20680                  26400.
 MP_Wait             32692
 MP_comm_split          48
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.036   68.631   68.632
 qs_mol_dyn_low                       1  2.0    0.003    0.003   68.391   68.402
 qs_forces                           11  3.9    0.002    0.003   68.190   68.192
 qs_energies                         11  4.9    0.001    0.002   64.889   64.897
 scf_env_do_scf                      11  5.9    0.000    0.001   56.447   56.451
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.660   48.660
 dbcsr_multiply_generic            2055 12.4    0.114    0.117   37.764   37.956
 velocity_verlet                     10  3.0    0.001    0.002   36.203   36.207
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.929   33.062
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.929   33.062
 multiply_cannon                   2055 13.4    0.222    0.242   31.087   32.290
 ot_scf_mini                         99  9.5    0.003    0.003   31.259   31.381
 multiply_cannon_loop              2055 14.4    0.928    0.949   29.697   30.516
 ot_mini                             99 10.5    0.001    0.001   18.380   18.506
 multiply_cannon_multrec          24660 15.4    7.591    9.335   13.815   15.367
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.553   13.634
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.552   13.634
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.555   12.675
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.949   12.032
 mp_waitall_1                    186928 16.3    7.849   10.588    7.849   10.588
 multiply_cannon_sync_h2d         24660 15.4    6.993    8.035    6.993    8.035
 init_scf_loop                       11  6.9    0.000    0.001    7.749    7.750
 multiply_cannon_metrocomm3       24660 15.4    0.070    0.071    5.178    7.661
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.530    7.277
 apply_single                       110 13.6    0.000    0.001    6.530    7.277
 sum_up_and_integrate               110 10.3    0.052    0.058    6.507    6.520
 integrate_v_rspace                 110 11.3    0.002    0.003    6.455    6.467
 qs_ot_get_p                        110 10.4    0.001    0.001    6.249    6.407
 dbcsr_mm_accdrv_process          52282 16.1    4.644    5.663    6.066    6.376
 init_scf_run                        11  5.9    0.000    0.001    6.095    6.095
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.094    6.095
 ot_diis_step                        99 11.5    0.010    0.010    5.770    5.770
 prepare_preconditioner              11  7.9    0.000    0.000    5.735    5.751
 make_preconditioner                 11  8.9    0.000    0.000    5.735    5.751
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.735    5.744
 calculate_rho_elec                 110  8.6    0.039    0.047    5.734    5.744
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.295    5.451
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.675    5.371
 make_m2s                          4110 13.4    0.057    0.059    4.179    4.738
 make_images                       4110 14.4    0.402    0.447    4.071    4.626
 qs_ot_p2m_diag                      48 11.0    0.028    0.043    4.317    4.337
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.877    3.877
 wfi_extrapolate                     11  7.9    0.001    0.001    3.529    3.529
 pw_transfer                       1331 11.6    0.065    0.071    3.283    3.423
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.266    3.334
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.176    3.315
 grid_integrate_task_list           110 12.3    3.161    3.311    3.161    3.311
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.291    3.293
 cp_fm_redistribute_end              48 14.0    2.449    3.257    2.451    3.258
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.253    3.254
 cp_fm_diag_elpa_base                48 14.0    0.770    3.128    0.802    3.215
 density_rs2pw                      110  9.6    0.004    0.004    3.054    3.197
 rs_pw_transfer                     902 11.9    0.012    0.014    2.950    3.112
 calculate_dm_sparse                110  9.5    0.001    0.001    2.970    3.002
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.921    2.956
 make_images_data                  4110 15.4    0.047    0.052    2.307    2.857
 hybrid_alltoall_any               4261 16.3    0.102    0.449    1.993    2.810
 fft_wrap_pw1pw2_140                451 13.1    0.201    0.220    2.644    2.781
 cp_fm_cholesky_invert               11 10.9    2.706    2.713    2.706    2.713
 fft3d_ps                          1111 14.6    1.074    1.267    2.531    2.654
 mp_sum_l                          6514 12.8    1.873    2.504    1.873    2.504
 calculate_first_density_matrix       1  7.0    0.001    0.001    2.481    2.484
 potential_pw2rs                    110 12.3    0.008    0.009    2.396    2.406
 grid_collocate_task_list           110  9.6    2.121    2.272    2.121    2.272
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.978    1.994
 jit_kernel_multiply                 10 16.4    1.066    1.966    1.066    1.966
 mp_alltoall_d11v                  2046 13.8    1.726    1.943    1.726    1.943
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.831    1.832
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.768    1.778
 multiply_cannon_metrocomm4       22605 15.4    0.074    0.077    0.795    1.736
 mp_allgather_i34                  2055 14.4    0.719    1.670    0.719    1.670
 mp_irecv_dv                      57340 16.2    0.671    1.622    0.671    1.622
 acc_transpose_blocks             24660 15.4    0.109    0.111    1.548    1.567
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.541    1.554
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.366    1.473
 dbcsr_complete_redistribute        325 12.2    0.240    0.293    1.189    1.461
 cp_fm_cholesky_decompose            22 10.9    1.380    1.386    1.380    1.386
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.632000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.363636, yerr=6.664325
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             658.329600E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65578.
 MP_Allreduce         9838                    559.
 MP_Sync               100
 MP_Alltoall          1496                4511006.
 MP_ISendRecv        13640                  27424.
 MP_Wait             32318
 MP_comm_split          48
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.029    0.077   61.466   61.467
 qs_mol_dyn_low                       1  2.0    0.003    0.003   61.017   61.026
 qs_forces                           11  3.9    0.002    0.002   60.833   60.833
 qs_energies                         11  4.9    0.007    0.017   57.671   57.675
 scf_env_do_scf                      11  5.9    0.001    0.002   49.366   49.367
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.006   40.431   40.432
 velocity_verlet                     10  3.0    0.003    0.006   33.142   33.147
 dbcsr_multiply_generic            2055 12.4    0.109    0.114   29.145   29.463
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.811   25.894
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.811   25.893
 ot_scf_mini                         99  9.5    0.003    0.003   24.563   24.665
 multiply_cannon                   2055 13.4    0.216    0.231   22.578   23.779
 multiply_cannon_loop              2055 14.4    0.620    0.633   21.352   22.502
 ot_mini                             99 10.5    0.001    0.001   13.965   14.068
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.294   12.446
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.021   12.294   12.446
 multiply_cannon_multrec          16440 15.4    3.973    5.403    9.924   11.245
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.873   11.010
 mp_waitall_1                    146766 16.3    7.483   10.846    7.483   10.846
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.445    9.547
 init_scf_loop                       11  6.9    0.001    0.006    8.900    8.902
 multiply_cannon_metrocomm3       16440 15.4    0.042    0.043    4.436    7.626
 prepare_preconditioner              11  7.9    0.000    0.000    7.084    7.099
 make_preconditioner                 11  8.9    0.000    0.001    7.084    7.099
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.433    6.766
 sum_up_and_integrate               110 10.3    0.059    0.060    6.523    6.538
 integrate_v_rspace                 110 11.3    0.002    0.003    6.464    6.478
 dbcsr_mm_accdrv_process          34862 16.1    4.880    5.556    5.809    5.961
 qs_ot_get_p                        110 10.4    0.001    0.001    5.744    5.882
 init_scf_run                        11  5.9    0.001    0.004    5.833    5.833
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.832    5.833
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.565    5.577
 calculate_rho_elec                 110  8.6    0.058    0.058    5.565    5.576
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.016    5.491
 apply_single                       110 13.6    0.000    0.000    5.016    5.490
 make_m2s                          4110 13.4    0.050    0.052    4.311    4.679
 make_images                       4110 14.4    0.397    0.518    4.196    4.564
 multiply_cannon_sync_h2d         16440 15.4    3.670    4.487    3.670    4.487
 ot_diis_step                        99 11.5    0.010    0.011    4.485    4.485
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    4.048    4.055
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.308    3.963
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.685    3.685
 grid_integrate_task_list           110 12.3    3.184    3.351    3.184    3.351
 pw_transfer                       1331 11.6    0.064    0.071    3.158    3.167
 rs_pw_transfer                     902 11.9    0.011    0.011    2.903    3.140
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.111    3.112
 density_rs2pw                      110  9.6    0.004    0.004    2.877    3.081
 cp_fm_redistribute_end              48 14.0    1.935    3.080    1.938    3.081
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.052    3.064
 cp_fm_diag_elpa_base                48 14.0    1.080    2.933    1.139    3.042
 wfi_extrapolate                     11  7.9    0.001    0.001    3.015    3.015
 make_images_data                  4110 15.4    0.044    0.048    2.468    2.938
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.927    2.929
 cp_fm_cholesky_invert               11 10.9    2.892    2.899    2.892    2.899
 hybrid_alltoall_any               4261 16.3    0.105    0.374    2.212    2.837
 calculate_dm_sparse                110  9.5    0.001    0.001    2.721    2.756
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.736    2.738
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.570    2.629
 fft_wrap_pw1pw2_140                451 13.1    0.210    0.213    2.543    2.554
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.443    2.497
 multiply_cannon_metrocomm4       14385 15.4    0.046    0.050    0.865    2.468
 fft3d_ps                          1111 14.6    1.061    1.072    2.364    2.375
 potential_pw2rs                    110 12.3    0.010    0.010    2.361    2.368
 grid_collocate_task_list           110  9.6    2.173    2.367    2.173    2.367
 mp_irecv_dv                      48980 15.7    0.795    2.343    0.795    2.343
 mp_sum_l                          6514 12.8    1.683    2.239    1.683    2.239
 mp_alltoall_d11v                  2046 13.8    1.800    2.121    1.800    2.121
 qs_energies_init_hamiltonians       11  5.9    0.000    0.002    2.004    2.004
 dbcsr_complete_redistribute        325 12.2    0.322    0.348    1.483    1.922
 cp_fm_upper_to_full                 70 13.6    1.370    1.839    1.370    1.839
 cp_fm_cholesky_decompose            22 10.9    1.725    1.746    1.725    1.746
 jit_kernel_multiply                  8 16.5    0.534    1.742    0.534    1.742
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.659    1.674
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.624    1.640
 mp_allgather_i34                  2055 14.4    0.545    1.633    0.545    1.633
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.356    1.474
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    0.987    1.436
 mp_waitany                       17072 13.8    1.218    1.392    1.218    1.392
 acc_transpose_blocks             16440 15.4    0.073    0.076    1.336    1.362
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.310    1.316
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.467000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.727273, yerr=8.236183
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             720.728064E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65576.
 MP_Allreduce         9838                    600.
 MP_Sync               100
 MP_Alltoall          1496                5863162.
 MP_ISendRecv        10120                  43184.
 MP_Wait             25102
 MP_comm_split          48
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.028   65.787   65.788
 qs_mol_dyn_low                       1  2.0    0.003    0.003   65.565   65.574
 qs_forces                           11  3.9    0.002    0.002   65.497   65.498
 qs_energies                         11  4.9    0.001    0.002   62.133   62.136
 scf_env_do_scf                      11  5.9    0.000    0.001   53.817   53.820
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.655   41.656
 velocity_verlet                     10  3.0    0.004    0.006   37.367   37.369
 dbcsr_multiply_generic            2055 12.4    0.115    0.118   30.012   30.309
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.311   27.419
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.310   27.419
 ot_scf_mini                         99  9.5    0.003    0.003   25.664   25.763
 multiply_cannon                   2055 13.4    0.241    0.260   22.703   23.942
 multiply_cannon_loop              2055 14.4    0.880    0.913   21.283   21.984
 ot_mini                             99 10.5    0.001    0.001   14.649   14.769
 multiply_cannon_multrec          24660 15.4    4.214    6.793   12.622   13.755
 init_scf_loop                       11  6.9    0.000    0.000   12.119   12.119
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.907   12.015
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.906   12.015
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.542   10.637
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.426   10.528
 prepare_preconditioner              11  7.9    0.000    0.000   10.379   10.395
 make_preconditioner                 11  8.9    0.000    0.000   10.379   10.395
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.566   10.047
 dbcsr_mm_accdrv_process          52304 16.0    6.730    8.516    8.261    9.237
 mp_waitall_1                    126806 16.4    4.930    7.042    4.930    7.042
 sum_up_and_integrate               110 10.3    0.067    0.070    6.359    6.371
 integrate_v_rspace                 110 11.3    0.003    0.003    6.292    6.302
 qs_ot_get_p                        110 10.4    0.001    0.001    5.948    6.098
 make_m2s                          4110 13.4    0.059    0.061    5.576    5.868
 make_images                       4110 14.4    0.580    0.701    5.436    5.722
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.586    5.604
 calculate_rho_elec                 110  8.6    0.077    0.081    5.586    5.603
 init_scf_run                        11  5.9    0.000    0.001    5.590    5.590
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.589    5.590
 cp_fm_upper_to_full                 70 13.8    3.333    4.735    3.333    4.735
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.072    4.198
 apply_single                       110 13.6    0.000    0.000    4.072    4.198
 ot_diis_step                        99 11.5    0.011    0.011    4.183    4.183
 qs_ot_p2m_diag                      48 11.0    0.054    0.063    4.090    4.105
 dbcsr_complete_redistribute        325 12.2    0.414    0.458    2.763    3.926
 multiply_cannon_metrocomm3       24660 15.4    0.035    0.036    1.680    3.753
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.597    3.597
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.433    3.482
 grid_integrate_task_list           110 12.3    3.283    3.405    3.283    3.405
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.186    3.335
 multiply_cannon_sync_h2d         24660 15.4    3.158    3.295    3.158    3.295
 pw_transfer                       1331 11.6    0.064    0.073    3.173    3.196
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.110    3.163
 make_images_data                  4110 15.4    0.046    0.050    2.774    3.104
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.067    3.093
 wfi_extrapolate                     11  7.9    0.001    0.001    3.007    3.008
 hybrid_alltoall_any               4261 16.3    0.120    0.459    2.365    3.005
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.003    3.005
 calculate_dm_sparse                110  9.5    0.001    0.001    2.946    2.980
 cp_fm_cholesky_invert               11 10.9    2.965    2.975    2.965    2.975
 cp_fm_redistribute_end              48 14.0    1.497    2.966    1.499    2.968
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.805    2.941
 cp_fm_diag_elpa_base                48 14.0    1.383    2.821    1.466    2.934
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.905    2.907
 density_rs2pw                      110  9.6    0.004    0.004    2.761    2.900
 mp_alltoall_i22                    605 13.7    1.687    2.860    1.687    2.860
 rs_pw_transfer                     902 11.9    0.010    0.011    2.524    2.658
 fft_wrap_pw1pw2_140                451 13.1    0.202    0.212    2.564    2.589
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.520    2.564
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.492    2.498
 grid_collocate_task_list           110  9.6    2.221    2.389    2.221    2.389
 fft3d_ps                          1111 14.6    1.062    1.091    2.369    2.388
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.224    2.224
 potential_pw2rs                    110 12.3    0.013    0.013    2.164    2.174
 mp_alltoall_d11v                  2046 13.8    1.837    2.042    1.837    2.042
 jit_kernel_multiply                 11 15.6    1.199    1.982    1.199    1.982
 cp_fm_cholesky_decompose            22 10.9    1.791    1.838    1.791    1.838
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.770    1.796
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.597    1.704
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.610    1.622
 mp_allgather_i34                  2055 14.4    0.522    1.608    0.522    1.608
 mp_sum_l                          6514 12.8    1.047    1.598    1.047    1.598
 acc_transpose_blocks             24660 15.4    0.106    0.109    1.524    1.575
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.537    1.556
 multiply_cannon_metrocomm4       20550 15.4    0.057    0.060    0.845    1.465
 mp_irecv_dv                      62702 16.1    0.747    1.390    0.747    1.390
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.788000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=684.727273, yerr=7.033568
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             818.511872E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65574.
 MP_Allreduce         9838                    640.
 MP_Sync               100
 MP_Alltoall          1496                8504061.
 MP_ISendRecv         6600                  54848.
 MP_Wait             17226
 MP_comm_split          48
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.057    0.061   56.891   56.891
 qs_mol_dyn_low                       1  2.0    0.003    0.003   56.575   56.585
 qs_forces                           11  3.9    0.014    0.014   56.507   56.509
 qs_energies                         11  4.9    0.001    0.002   52.889   52.893
 scf_env_do_scf                      11  5.9    0.000    0.001   44.306   44.306
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   35.837   35.838
 velocity_verlet                     10  3.0    0.002    0.002   31.592   31.595
 dbcsr_multiply_generic            2055 12.4    0.104    0.105   23.249   23.404
 qs_scf_new_mos                      99  7.5    0.001    0.001   21.634   21.670
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   21.634   21.669
 ot_scf_mini                         99  9.5    0.002    0.002   20.354   20.376
 multiply_cannon                   2055 13.4    0.246    0.256   17.504   18.681
 multiply_cannon_loop              2055 14.4    0.322    0.335   16.076   16.374
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.496   11.508
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   11.496   11.507
 ot_mini                             99 10.5    0.001    0.001   10.776   10.792
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.258   10.268
 init_scf_loop                       11  6.9    0.000    0.000    8.421    8.422
 multiply_cannon_multrec           8220 15.4    3.218    4.476    7.495    8.339
 mp_waitall_1                    106626 16.5    6.377    7.981    6.377    7.981
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.911    6.930
 prepare_preconditioner              11  7.9    0.000    0.000    6.768    6.771
 make_preconditioner                 11  8.9    0.000    0.000    6.768    6.771
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.339    6.415
 sum_up_and_integrate               110 10.3    0.080    0.082    6.223    6.235
 integrate_v_rspace                 110 11.3    0.003    0.003    6.143    6.154
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.668    5.685
 calculate_rho_elec                 110  8.6    0.115    0.116    5.667    5.684
 qs_ot_get_p                        110 10.4    0.001    0.001    5.579    5.599
 init_scf_run                        11  5.9    0.000    0.001    5.454    5.454
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.454    5.454
 dbcsr_mm_accdrv_process          17442 15.9    2.925    4.053    4.145    5.100
 make_m2s                          4110 13.4    0.039    0.040    4.367    4.621
 make_images                       4110 14.4    0.639    0.695    4.238    4.489
 multiply_cannon_metrocomm3        8220 15.4    0.017    0.017    3.033    4.423
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    4.115    4.121
 ot_diis_step                        99 11.5    0.012    0.012    3.834    3.834
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.764    3.765
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.720    3.743
 apply_single                       110 13.6    0.000    0.000    3.720    3.743
 grid_integrate_task_list           110 12.3    3.362    3.469    3.362    3.469
 cp_fm_cholesky_invert               11 10.9    3.450    3.455    3.450    3.455
 pw_transfer                       1331 11.6    0.064    0.069    3.265    3.276
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.158    3.173
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.168    3.169
 cp_fm_redistribute_end              48 14.0    0.814    3.131    0.820    3.132
 cp_fm_diag_elpa_base                48 14.0    2.123    2.910    2.302    3.076
 multiply_cannon_sync_h2d          8220 15.4    2.922    2.980    2.922    2.980
 make_images_data                  4110 15.4    0.038    0.043    2.457    2.848
 density_rs2pw                      110  9.6    0.004    0.004    2.721    2.805
 wfi_extrapolate                     11  7.9    0.001    0.001    2.727    2.727
 hybrid_alltoall_any               4261 16.3    0.199    0.859    2.338    2.715
 fft_wrap_pw1pw2_140                451 13.1    0.211    0.214    2.658    2.679
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    2.676    2.677
 calculate_first_density_matrix       1  7.0    0.001    0.001    2.638    2.639
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.601    2.602
 calculate_dm_sparse                110  9.5    0.001    0.001    2.508    2.546
 grid_collocate_task_list           110  9.6    2.331    2.437    2.331    2.437
 fft3d_ps                          1111 14.6    1.112    1.127    2.414    2.428
 rs_pw_transfer                     902 11.9    0.010    0.010    2.323    2.404
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.208    2.220
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.031    2.038
 potential_pw2rs                    110 12.3    0.015    0.016    1.997    2.000
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.772    1.987
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.919    1.930
 cp_fm_cholesky_decompose            22 10.9    1.872    1.884    1.872    1.884
 mp_alltoall_d11v                  2046 13.8    1.633    1.810    1.633    1.810
 mp_allgather_i34                  2055 14.4    0.611    1.728    0.611    1.728
 dbcsr_complete_redistribute        325 12.2    0.574    0.601    1.537    1.643
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.519    1.632
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.573    1.578
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.429    1.440
 qs_create_task_list                 11  7.9    0.000    0.001    1.230    1.328
 generate_qs_task_list               11  8.9    0.381    0.450    1.229    1.327
 multiply_cannon_metrocomm1        8220 15.4    0.021    0.022    0.823    1.218
 mp_waitany                        9240 13.8    1.103    1.210    1.103    1.210
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.165    1.179
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.891000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=772.636364, yerr=8.003099
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               1.360605E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67104.
 MP_Allreduce         9672                    819.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_ISendRecv         4620                 360267.
 MP_Wait              7524
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.041   86.352   86.352
 qs_mol_dyn_low                       1  2.0    0.003    0.003   86.037   86.046
 qs_forces                           11  3.9    0.002    0.002   85.969   85.969
 qs_energies                         11  4.9    0.001    0.001   81.913   81.914
 scf_env_do_scf                      11  5.9    0.000    0.001   71.729   71.729
 velocity_verlet                     10  3.0    0.002    0.002   55.518   55.524
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   42.637   42.638
 init_scf_loop                       11  6.9    0.000    0.000   29.017   29.019
 dbcsr_multiply_generic            2055 12.4    0.119    0.121   28.865   28.914
 prepare_preconditioner              11  7.9    0.000    0.000   27.053   27.059
 make_preconditioner                 11  8.9    0.000    0.000   27.053   27.059
 make_full_inverse_cholesky          11  9.9    0.000    0.000   21.109   26.535
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.162   26.187
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.161   26.186
 ot_scf_mini                         99  9.5    0.002    0.002   24.388   24.409
 multiply_cannon                   2055 13.4    0.342    0.362   21.701   22.468
 multiply_cannon_loop              2055 14.4    0.342    0.347   19.881   20.294
 cp_fm_upper_to_full                 70 14.2   13.049   18.722   13.049   18.722
 ot_mini                             99 10.5    0.001    0.001   13.562   13.578
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.207   13.239
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.014   13.206   13.239
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.991   12.021
 dbcsr_complete_redistribute        325 12.2    1.023    1.047    7.517   10.927
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.498    9.901
 multiply_cannon_multrec           8220 15.4    4.363    4.542    9.751    9.881
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.928    9.287
 qs_ot_get_derivative                99 11.5    0.001    0.001    8.963    8.985
 mp_alltoall_i22                    605 13.7    5.560    8.977    5.560    8.977
 mp_waitall_1                     87304 16.6    8.010    8.839    8.010    8.839
 sum_up_and_integrate               110 10.3    0.151    0.153    6.641    6.657
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.536    6.573
 calculate_rho_elec                 110  8.6    0.227    0.227    6.535    6.572
 integrate_v_rspace                 110 11.3    0.004    0.004    6.490    6.507
 make_m2s                          4110 13.4    0.043    0.043    5.463    5.997
 init_scf_run                        11  5.9    0.000    0.001    5.907    5.908
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.907    5.907
 make_images                       4110 14.4    0.881    0.926    5.276    5.810
 qs_ot_get_p                        110 10.4    0.001    0.001    5.604    5.624
 dbcsr_mm_accdrv_process          11614 15.7    3.264    3.683    5.245    5.515
 cp_fm_cholesky_invert               11 10.9    5.458    5.462    5.458    5.462
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.726    5.172
 apply_single                       110 13.6    0.000    0.000    4.726    5.171
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    4.724    5.153
 ot_diis_step                        99 11.5    0.015    0.016    4.576    4.576
 qs_ot_p2m_diag                      48 11.0    0.150    0.155    4.054    4.061
 multiply_cannon_sync_h2d          8220 15.4    3.944    3.954    3.944    3.954
 hybrid_alltoall_any               4261 16.3    0.257    0.553    3.056    3.889
 pw_transfer                       1331 11.6    0.073    0.074    3.782    3.786
 make_images_data                  4110 15.4    0.041    0.045    3.095    3.781
 grid_integrate_task_list           110 12.3    3.660    3.718    3.660    3.718
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    3.665    3.670
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.664    3.665
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.615    3.615
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.848    3.299
 calculate_dm_sparse                110  9.5    0.001    0.001    3.270    3.291
 wfi_extrapolate                     11  7.9    0.001    0.001    3.242    3.242
 fft_wrap_pw1pw2_140                451 13.1    0.216    0.219    3.173    3.181
 density_rs2pw                      110  9.6    0.004    0.004    3.006    3.020
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.009    3.010
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.004    3.009
 cp_fm_diag_elpa_base                48 14.0    2.469    2.668    3.007    3.008
 fft3d_ps                          1111 14.6    1.267    1.294    2.874    2.880
 grid_collocate_task_list           110  9.6    2.624    2.645    2.624    2.645
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.561    2.562
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.500    2.512
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.372    2.384
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.199    2.254
 rs_pw_transfer                     902 11.9    0.011    0.011    2.157    2.192
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.091    2.150
 cp_fm_cholesky_decompose            22 10.9    2.096    2.125    2.096    2.125
 mp_alltoall_d11v                  2046 13.8    2.068    2.118    2.068    2.118
 potential_pw2rs                    110 12.3    0.022    0.022    2.074    2.077
 jit_kernel_multiply                 10 15.3    1.778    1.945    1.778    1.945
 qs_create_task_list                 11  7.9    0.001    0.001    1.901    1.945
 generate_qs_task_list               11  8.9    0.739    0.795    1.900    1.945
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.821    1.825
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.796    1.811
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.758    1.789
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.352000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1210.090909, yerr=69.109208
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             627.081216E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955383376
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4085                  56760.
 MP_Allreduce        11253                    785.
 MP_Sync               170
 MP_Alltoall          2226                3124303.
 MP_ISendRecv        48640                  18752.
 MP_Wait             66796
 MP_comm_split          83
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.030  204.307  204.308
 qs_mol_dyn_low                       1  2.0    0.003    0.003  203.948  203.962
 qs_forces                           11  3.9    0.003    0.004  203.844  203.846
 qs_energies                         11  4.9    0.001    0.002  198.351  198.364
 scf_env_do_scf                      11  5.9    0.001    0.001  181.569  181.573
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  160.649  160.651
 dbcsr_multiply_generic            2507 12.6    0.185    0.200  124.574  125.819
 velocity_verlet                     10  3.0    0.001    0.002  122.939  122.940
 qs_scf_new_mos                     117  7.6    0.001    0.001  121.944  122.324
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  121.943  122.323
 ot_scf_mini                        117  9.6    0.003    0.003  115.334  115.672
 multiply_cannon                   2507 13.6    0.238    0.247  101.031  103.642
 multiply_cannon_loop              2507 14.6    2.102    2.172   98.817  101.404
 ot_mini                            117 10.6    0.001    0.001   65.737   66.108
 multiply_cannon_multrec          60168 15.6   33.169   36.230   41.731   44.509
 qs_ot_get_derivative               117 11.6    0.001    0.001   40.665   41.001
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.268   33.694
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.017   33.267   33.693
 mp_waitall_1                    291448 16.2   28.847   32.120   28.847   32.120
 multiply_cannon_sync_h2d         60168 15.6   27.271   30.700   27.271   30.700
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.939   30.327
 qs_ot_get_p                        128 10.4    0.001    0.001   27.628   27.994
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.356   25.425
 apply_single                       128 13.6    0.001    0.001   24.356   25.425
 ot_diis_step                       117 11.6    0.007    0.008   24.695   24.696
 qs_ot_p2m_diag                      83 11.4    0.077    0.091   20.976   21.068
 init_scf_loop                       11  6.9    0.000    0.000   20.843   20.844
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   18.935   19.226
 multiply_cannon_metrocomm3       60168 15.6    0.111    0.115   15.489   18.600
 cp_dbcsr_syevd                      83 12.4    0.004    0.005   18.265   18.267
 prepare_preconditioner              11  7.9    0.000    0.000   16.252   16.296
 make_preconditioner                 11  8.9    0.000    0.000   16.252   16.296
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.443   15.640
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   15.423   15.430
 cp_fm_redistribute_end              83 14.4   12.177   15.349   12.192   15.353
 cp_fm_diag_elpa_base                83 14.4    3.113   15.037    3.147   15.169
 make_m2s                          5014 13.6    0.104    0.111   13.987   14.420
 make_images                       5014 14.6    0.402    0.423   13.806   14.252
 sum_up_and_integrate               128 10.3    0.090    0.107   13.954   13.970
 integrate_v_rspace                 128 11.3    0.003    0.004   13.864   13.883
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.622   12.723
 calculate_rho_elec                 128  8.7    0.045    0.063   12.621   12.722
 init_scf_run                        11  5.9    0.000    0.001   12.638   12.639
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.638   12.639
 mp_sum_l                          7870 13.0    8.286    9.842    8.286    9.842
 cp_fm_cholesky_invert               11 10.9    9.264    9.272    9.264    9.272
 wfi_extrapolate                     11  7.9    0.001    0.001    9.114    9.114
 multiply_cannon_metrocomm1       60168 15.6    0.087    0.091    6.309    9.108
 calculate_dm_sparse                128  9.5    0.001    0.001    8.606    8.698
 dbcsr_mm_accdrv_process         124484 16.2    3.302    3.448    8.123    8.622
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.001    8.161
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.862    8.006
 make_images_data                  5014 15.6    0.069    0.075    6.904    7.827
 grid_integrate_task_list           128 12.3    7.057    7.504    7.057    7.504
 hybrid_alltoall_any               5200 16.5    0.290    2.256    6.021    7.218
 pw_transfer                       1547 11.6    0.075    0.109    6.777    7.045
 density_rs2pw                      128  9.7    0.006    0.006    6.415    6.897
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.013    6.573    6.817
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.784    6.793
 rs_pw_transfer                    1046 11.9    0.017    0.019    5.650    6.173
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.939    6.071
 fft_wrap_pw1pw2_140                523 13.2    0.445    0.507    5.679    5.860
 mp_alltoall_d11v                  2415 14.1    4.325    5.584    4.325    5.584
 fft3d_ps                          1291 14.7    2.093    2.569    5.366    5.553
 grid_collocate_task_list           128  9.7    4.729    5.113    4.729    5.113
 cp_fm_cholesky_decompose            22 10.9    4.748    4.763    4.748    4.763
 mp_sum_d                          4464 12.1    3.728    4.568    3.728    4.568
 potential_pw2rs                    128 12.3    0.009    0.011    4.436    4.456
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.308000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.727273, yerr=6.836944
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             829.505536E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4085                  57203.
 MP_Allreduce        11252                    946.
 MP_Sync               170
 MP_Alltoall          1969                5752009.
 MP_ISendRecv        24064                  47072.
 MP_Wait             37948
 MP_comm_split          83
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.033  189.668  189.669
 qs_mol_dyn_low                       1  2.0    0.003    0.003  189.240  189.253
 qs_forces                           11  3.9    0.012    0.027  189.157  189.159
 qs_energies                         11  4.9    0.001    0.002  182.475  182.493
 scf_env_do_scf                      11  5.9    0.001    0.001  166.172  166.182
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  132.836  132.839
 velocity_verlet                     10  3.0    0.001    0.002  119.477  119.479
 dbcsr_multiply_generic            2507 12.6    0.183    0.188   97.151   98.322
 qs_scf_new_mos                     117  7.6    0.001    0.001   94.421   94.844
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   94.420   94.844
 ot_scf_mini                        117  9.6    0.004    0.004   89.631   90.103
 multiply_cannon                   2507 13.6    0.479    0.533   77.290   81.630
 multiply_cannon_loop              2507 14.6    1.256    1.293   73.969   76.843
 ot_mini                            117 10.6    0.001    0.001   49.624   50.111
 mp_waitall_1                    226760 16.4   24.318   38.213   24.318   38.213
 multiply_cannon_multrec          30084 15.6   22.118   26.405   31.769   36.527
 init_scf_loop                       11  6.9    0.000    0.000   33.238   33.239
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.630   33.236
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.020   32.629   33.236
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.418   29.965
 prepare_preconditioner              11  7.9    0.000    0.000   28.896   28.960
 make_preconditioner                 11  8.9    0.000    0.000   28.896   28.960
 qs_ot_get_derivative               117 11.6    0.001    0.002   27.830   28.300
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.588   28.108
 multiply_cannon_metrocomm3       30084 15.6    0.095    0.101   15.421   27.690
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   21.874   22.957
 apply_single                       128 13.6    0.001    0.001   21.873   22.956
 qs_ot_get_p                        128 10.4    0.001    0.001   21.789   22.331
 multiply_cannon_sync_h2d         30084 15.6   19.343   21.647   19.343   21.647
 ot_diis_step                       117 11.6    0.014    0.015   21.616   21.618
 qs_ot_p2m_diag                      83 11.4    0.187    0.215   17.029   17.068
 cp_fm_cholesky_invert               11 10.9   16.998   17.012   16.998   17.012
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   15.865   15.866
 make_m2s                          5014 13.6    0.089    0.094   14.029   15.626
 make_images                       5014 14.6    1.167    1.345   13.822   15.421
 sum_up_and_integrate               128 10.3    0.114    0.131   14.337   14.365
 integrate_v_rspace                 128 11.3    0.003    0.003   14.224   14.255
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.807   12.837
 calculate_rho_elec                 128  8.7    0.088    0.105   12.806   12.837
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   12.714   12.721
 cp_fm_redistribute_end              83 14.4    7.430   12.646    7.443   12.651
 cp_fm_diag_elpa_base                83 14.4    4.971   12.187    5.191   12.539
 init_scf_run                        11  5.9    0.000    0.001   11.544   11.545
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.543   11.545
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.976   11.308
 multiply_cannon_metrocomm4       27577 15.6    0.097    0.113    3.736   10.245
 make_images_data                  5014 15.6    0.067    0.074    8.362   10.161
 mp_irecv_dv                      69486 16.3    3.543    9.871    3.543    9.871
 dbcsr_mm_accdrv_process          62242 16.2    4.576    5.388    9.115    9.717
 hybrid_alltoall_any               5200 16.5    0.343    1.516    7.145    9.324
 wfi_extrapolate                     11  7.9    0.001    0.001    8.366    8.367
 pw_transfer                       1547 11.6    0.085    0.104    7.675    7.734
 grid_integrate_task_list           128 12.3    7.189    7.603    7.189    7.603
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.452    7.510
 cp_fm_cholesky_decompose            22 10.9    7.080    7.161    7.080    7.161
 density_rs2pw                      128  9.7    0.006    0.006    6.665    7.038
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.206    6.937
 calculate_dm_sparse                128  9.5    0.001    0.001    6.439    6.577
 fft_wrap_pw1pw2_140                523 13.2    0.470    0.518    6.493    6.549
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.195    6.205
 rs_pw_transfer                    1046 11.9    0.015    0.017    5.612    6.055
 mp_sum_l                          7870 13.0    4.055    6.026    4.055    6.026
 fft3d_ps                          1291 14.7    2.770    2.923    5.823    5.874
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.330    5.488
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.358    5.420
 grid_collocate_task_list           128  9.7    4.909    5.348    4.909    5.348
 potential_pw2rs                    128 12.3    0.015    0.016    4.819    4.839
 mp_allgather_i34                  2507 14.6    1.893    4.707    1.893    4.707
 mp_alltoall_d11v                  2415 14.1    4.002    4.478    4.002    4.478
 dbcsr_complete_redistribute        395 12.7    0.766    0.863    3.108    3.986
 mp_sum_d                          4464 12.1    2.578    3.925    2.578    3.925
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.669000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.545455, yerr=2.934548
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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             937.041920E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531265168
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4103                  56951.
 MP_Allreduce        11296                    984.
 MP_Sync               170
 MP_Alltoall          1712                9388896.
 MP_ISendRecv        15872                  75008.
 MP_Wait             29756
 MP_comm_split          83
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.035  177.048  177.049
 qs_mol_dyn_low                       1  2.0    0.003    0.003  176.560  176.575
 qs_forces                           11  3.9    0.003    0.003  176.455  176.464
 qs_energies                         11  4.9    0.001    0.002  169.928  169.938
 scf_env_do_scf                      11  5.9    0.001    0.001  154.218  154.219
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  118.696  118.697
 velocity_verlet                     10  3.0    0.001    0.002  113.393  113.395
 dbcsr_multiply_generic            2507 12.6    0.182    0.187   81.825   82.753
 qs_scf_new_mos                     117  7.6    0.001    0.001   82.079   82.446
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   82.079   82.446
 ot_scf_mini                        117  9.6    0.003    0.004   77.909   78.273
 multiply_cannon                   2507 13.6    0.502    0.525   61.855   66.374
 multiply_cannon_loop              2507 14.6    0.861    0.890   58.784   61.249
 ot_mini                            117 10.6    0.001    0.001   42.595   42.965
 init_scf_loop                       11  6.9    0.000    0.000   35.418   35.419
 mp_waitall_1                    178456 16.5   25.658   35.395   25.658   35.395
 prepare_preconditioner              11  7.9    0.000    0.000   31.403   31.461
 make_preconditioner                 11  8.9    0.000    0.000   31.403   31.461
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.140   30.581
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.018   30.140   30.580
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.053   30.478
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.218   27.620
 multiply_cannon_multrec          20056 15.6   13.469   16.109   22.332   25.036
 multiply_cannon_metrocomm3       20056 15.6    0.058    0.061   15.362   24.707
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.761   23.123
 qs_ot_get_p                        128 10.4    0.001    0.001   20.687   21.183
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.911   20.937
 apply_single                       128 13.6    0.001    0.001   19.910   20.936
 ot_diis_step                       117 11.6    0.018    0.019   19.730   19.730
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   16.432   16.440
 make_m2s                          5014 13.6    0.080    0.087   14.932   15.841
 multiply_cannon_sync_h2d         20056 15.6   14.131   15.830   14.131   15.830
 make_images                       5014 14.6    1.190    1.286   14.700   15.605
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   15.406   15.407
 cp_fm_cholesky_invert               11 10.9   14.753   14.763   14.753   14.763
 sum_up_and_integrate               128 10.3    0.131    0.143   14.208   14.237
 integrate_v_rspace                 128 11.3    0.003    0.004   14.077   14.100
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.038   13.065
 calculate_rho_elec                 128  8.7    0.132    0.146   13.038   13.064
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   12.234   12.236
 cp_fm_redistribute_end              83 14.4    4.644   12.169    4.660   12.171
 cp_fm_diag_elpa_base                83 14.4    7.073   11.497    7.487   12.040
 init_scf_run                        11  5.9    0.000    0.001   10.681   10.681
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   10.680   10.681
 make_images_data                  5014 15.6    0.061    0.068    9.262   10.627
 hybrid_alltoall_any               5200 16.5    0.431    1.974    7.981    9.759
 multiply_cannon_metrocomm4       17549 15.6    0.063    0.073    3.454    9.406
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    8.923    9.189
 mp_irecv_dv                      50230 16.2    3.331    9.154    3.331    9.154
 dbcsr_mm_accdrv_process          41502 16.2    4.567    5.399    8.320    8.432
 pw_transfer                       1547 11.6    0.084    0.104    7.808    7.914
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.585    7.695
 grid_integrate_task_list           128 12.3    7.298    7.685    7.298    7.685
 cp_fm_cholesky_decompose            22 10.9    7.554    7.583    7.554    7.583
 cp_fm_upper_to_full                105 14.5    5.705    7.463    5.705    7.463
 wfi_extrapolate                     11  7.9    0.001    0.001    7.434    7.435
 density_rs2pw                      128  9.7    0.006    0.006    6.521    6.943
 fft_wrap_pw1pw2_140                523 13.2    0.479    0.537    6.668    6.791
 dbcsr_complete_redistribute        395 12.7    1.163    1.191    4.602    6.369
 calculate_dm_sparse                128  9.5    0.001    0.001    5.918    6.029
 fft3d_ps                          1291 14.7    2.694    2.903    5.848    5.914
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.587    5.592
 rs_pw_transfer                    1046 11.9    0.014    0.015    5.131    5.566
 grid_collocate_task_list           128  9.7    5.074    5.512    5.074    5.512
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.525    5.209
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.407    5.174
 mp_alltoall_d11v                  2415 14.1    4.319    4.936    4.319    4.936
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.675    4.805
 mp_allgather_i34                  2507 14.6    1.588    4.619    1.588    4.619
 potential_pw2rs                    128 12.3    0.020    0.022    4.559    4.574
 mp_sum_l                          7870 13.0    3.219    4.490    3.219    4.490
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.039    4.059
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.330    4.029
 mp_alltoall_i22                    716 14.1    1.947    3.812    1.947    3.812
 qs_energies_init_hamiltonians       11  5.9    0.017    0.029    3.751    3.752
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.049000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=886.363636, yerr=10.455731
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               1.149190E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1133160
 MPI messages size (bytes):
  total size                         2.008142E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.772161E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              315952              35695099904
    131072 < size <=  4194304              709496             778939400192
   4194304 < size <= 16777216               69840             660837692480
  16777216 < size                           30480             532676608000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4085                  57191.
 MP_Allreduce        11251                   1068.
 MP_Sync               168
 MP_Alltoall          1700               12496376.
 MP_ISendRecv        11684                  75008.
 MP_Wait             28114
 MP_comm_split          82
 MP_ISend            14840                 244848.
 MP_IRecv            14840                 244848.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.056    0.110  187.571  187.574
 qs_mol_dyn_low                       1  2.0    0.003    0.003  187.041  187.073
 qs_forces                           11  3.9    0.003    0.003  186.926  186.932
 qs_energies                         11  4.9    0.002    0.005  179.844  179.855
 scf_env_do_scf                      11  5.9    0.001    0.001  163.231  163.243
 velocity_verlet                     10  3.0    0.002    0.002  123.939  123.942
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  115.677  115.679
 qs_scf_new_mos                     116  7.6    0.001    0.001   80.673   80.950
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   80.672   80.949
 dbcsr_multiply_generic            2485 12.5    0.188    0.193   78.737   79.510
 ot_scf_mini                        116  9.6    0.003    0.004   76.249   76.543
 multiply_cannon                   2485 13.5    0.551    0.587   54.321   57.272
 multiply_cannon_loop              2485 14.5    1.167    1.200   50.503   52.577
 init_scf_loop                       11  6.9    0.001    0.002   47.430   47.435
 prepare_preconditioner              11  7.9    0.000    0.000   43.324   43.348
 make_preconditioner                 11  8.9    0.000    0.002   43.324   43.348
 ot_mini                            116 10.6    0.001    0.001   42.121   42.398
 make_full_inverse_cholesky          11  9.9    0.000    0.000   36.936   42.000
 multiply_cannon_multrec          29820 15.5   14.025   19.415   25.835   30.631
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.719   29.039
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.021   28.718   29.038
 mp_waitall_1                    152434 16.5   17.325   26.502   17.325   26.502
 qs_ks_update_qs_env                127  7.6    0.001    0.001   25.866   26.148
 qs_ot_get_derivative               116 11.6    0.001    0.002   22.710   23.001
 make_m2s                          4970 13.5    0.095    0.100   19.961   20.967
 qs_ot_get_p                        127 10.4    0.001    0.002   20.518   20.804
 make_images                       4970 14.5    1.953    2.250   19.658   20.667
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   18.791   19.357
 apply_single                       127 13.6    0.001    0.001   18.790   19.357
 ot_diis_step                       116 11.6    0.017    0.018   19.290   19.291
 cp_fm_cholesky_invert               11 10.9   16.873   16.883   16.873   16.883
 cp_fm_upper_to_full                104 14.7   11.193   16.554   11.193   16.554
 qs_ot_p2m_diag                      82 11.4    0.338    0.384   16.310   16.364
 multiply_cannon_metrocomm3       29820 15.5    0.046    0.049    6.369   15.073
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   15.029   15.030
 sum_up_and_integrate               127 10.3    0.140    0.151   14.006   14.041
 integrate_v_rspace                 127 11.3    0.003    0.004   13.866   13.906
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.937   12.964
 calculate_rho_elec                 127  8.7    0.174    0.189   12.936   12.963
 dbcsr_complete_redistribute        393 12.7    1.515    1.649    9.028   12.843
 multiply_cannon_sync_h2d         29820 15.5   11.628   12.683   11.628   12.683
 make_images_data                  4970 15.5    0.063    0.068   10.667   12.411
 dbcsr_mm_accdrv_process          61748 16.2    7.212    8.047   11.389   11.956
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   11.930   11.932
 cp_fm_redistribute_end              82 14.4    2.053   11.848    2.067   11.853
 cp_fm_diag_elpa_base                82 14.4    9.165   11.238    9.751   11.723
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    7.645   11.433
 hybrid_alltoall_any               5155 16.4    0.520    2.191    9.592   11.039
 init_scf_run                        11  5.9    0.000    0.001   10.686   10.688
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.686   10.687
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.366   10.078
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.360    9.573
 mp_alltoall_i22                    712 14.1    5.581    9.453    5.581    9.453
 cp_fm_cholesky_decompose            22 10.9    7.825    7.923    7.825    7.923
 grid_integrate_task_list           127 12.3    7.456    7.800    7.456    7.800
 pw_transfer                       1535 11.6    0.084    0.097    7.631    7.715
 wfi_extrapolate                     11  7.9    0.001    0.001    7.591    7.592
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    7.408    7.495
 multiply_cannon_metrocomm4       24850 15.5    0.075    0.084    2.761    7.043
 mp_irecv_dv                      75445 16.2    2.618    6.786    2.618    6.786
 density_rs2pw                      127  9.7    0.005    0.006    6.145    6.691
 fft_wrap_pw1pw2_140                519 13.2    0.478    0.487    6.496    6.589
 calculate_dm_sparse                127  9.5    0.001    0.001    6.071    6.173
 fft3d_ps                          1281 14.7    2.778    2.878    5.651    5.731
 grid_collocate_task_list           127  9.7    5.167    5.576    5.167    5.576
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.473    5.505
 rs_pw_transfer                    1038 11.9    0.013    0.014    4.673    5.197
 mp_alltoall_d11v                  2401 14.1    4.751    5.130    4.751    5.130
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.434    4.521
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.370    4.464
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.411    4.413
 potential_pw2rs                    127 12.3    0.022    0.022    4.317    4.339
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.165    4.218
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.574000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1080.909091, yerr=20.205555
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.865088E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks               1960712       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3445.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.510797E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  240672
 MPI messages size (bytes):
  total size                         1.331455E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.532237E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              113904              59718500352
   4194304 < size <= 16777216              104976             550376570880
  16777216 < size                           20208             721350092304
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8931                     51.
 MP_Alltoall          9654                 799394.
 MP_ISend            40068                2102572.
 MP_IRecv            40068                2101675.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58352.
 MP_Allreduce        10977                   1175.
 MP_Sync                87
 MP_Alltoall          1712               18838210.
 MP_ISendRecv         7680                 122880.
 MP_Wait             19962
 MP_ISend            10680                 423556.
 MP_IRecv            10680                 423556.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.050  171.089  171.090
 qs_mol_dyn_low                       1  2.0    0.003    0.003  170.570  170.607
 qs_forces                           11  3.9    0.003    0.004  170.467  170.470
 qs_energies                         11  4.9    0.004    0.005  163.141  163.151
 scf_env_do_scf                      11  5.9    0.001    0.001  146.103  146.116
 velocity_verlet                     10  3.0    0.002    0.003  112.109  112.112
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  110.404  110.405
 dbcsr_multiply_generic            2507 12.6    0.179    0.185   74.751   75.358
 qs_scf_new_mos                     117  7.6    0.001    0.001   74.836   74.976
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   74.835   74.975
 ot_scf_mini                        117  9.6    0.003    0.004   70.386   70.547
 multiply_cannon                   2507 13.6    0.583    0.613   54.747   59.336
 multiply_cannon_loop              2507 14.6    0.448    0.460   50.208   51.505
 ot_mini                            117 10.6    0.001    0.001   39.826   39.991
 init_scf_loop                       11  6.9    0.000    0.000   35.543   35.544
 mp_waitall_1                    129618 16.6   26.812   34.635   26.812   34.635
 prepare_preconditioner              11  7.9    0.000    0.000   31.687   31.723
 make_preconditioner                 11  8.9    0.000    0.000   31.687   31.723
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.495   29.738
 rebuild_ks_matrix                  128  8.3    0.001    0.001   28.544   28.704
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.018   28.543   28.704
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.058   26.200
 multiply_cannon_multrec          10028 15.6   10.379   15.078   17.745   21.888
 multiply_cannon_metrocomm3       10028 15.6    0.022    0.024   12.857   20.524
 qs_ot_get_derivative               117 11.6    0.002    0.002   19.843   20.004
 ot_diis_step                       117 11.6    0.020    0.020   19.912   19.912
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.432   19.805
 apply_single                       128 13.6    0.001    0.001   19.432   19.805
 make_m2s                          5014 13.6    0.065    0.071   16.337   18.616
 make_images                       5014 14.6    2.313    2.616   16.033   18.312
 cp_fm_cholesky_invert               11 10.9   18.072   18.077   18.072   18.077
 qs_ot_get_p                        128 10.4    0.001    0.001   17.497   17.666
 sum_up_and_integrate               128 10.3    0.180    0.191   13.959   14.004
 integrate_v_rspace                 128 11.3    0.004    0.004   13.779   13.831
 qs_ot_p2m_diag                      83 11.4    0.495    0.500   13.728   13.744
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.109   13.169
 calculate_rho_elec                 128  8.7    0.258    0.269   13.108   13.169
 make_images_data                  5014 15.6    0.052    0.060   10.005   12.617
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   12.588   12.589
 hybrid_alltoall_any               5200 16.5    0.816    3.621    9.785   12.121
 multiply_cannon_sync_h2d         10028 15.6   11.503   12.109   11.503   12.109
 init_scf_run                        11  5.9    0.000    0.001   10.267   10.267
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.267   10.267
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.564    9.571
 cp_fm_diag_elpa_base                83 14.4    9.316    9.386    9.554    9.562
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.033    8.155
 grid_integrate_task_list           128 12.3    7.745    8.030    7.745    8.030
 cp_fm_cholesky_decompose            22 10.9    7.889    7.987    7.889    7.987
 multiply_cannon_metrocomm1       10028 15.6    0.029    0.029    4.487    7.943
 pw_transfer                       1547 11.6    0.084    0.091    7.768    7.779
 mp_allgather_i34                  2507 14.6    2.736    7.700    2.736    7.700
 dbcsr_mm_accdrv_process          20762 16.1    2.750    3.433    7.000    7.661
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.010    7.548    7.565
 wfi_extrapolate                     11  7.9    0.001    0.001    7.297    7.298
 fft_wrap_pw1pw2_140                523 13.2    0.504    0.524    6.647    6.671
 calculate_dm_sparse                128  9.5    0.001    0.001    6.135    6.232
 density_rs2pw                      128  9.7    0.005    0.006    5.912    6.123
 fft3d_ps                          1291 14.7    2.726    2.796    5.706    5.733
 dbcsr_complete_redistribute        395 12.7    2.111    2.174    5.307    5.686
 grid_collocate_task_list           128  9.7    5.486    5.656    5.486    5.656
 multiply_cannon_metrocomm4        7521 15.6    0.023    0.027    1.873    5.372
 mp_irecv_dv                      28860 15.9    1.835    5.288    1.835    5.288
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.225    5.230
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    5.219    5.220
 mp_alltoall_d11v                  2415 14.1    4.854    5.218    4.854    5.218
 rs_pw_transfer                    1046 11.9    0.013    0.013    3.993    4.207
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.127    4.162
 potential_pw2rs                    128 12.3    0.027    0.028    4.017    4.033
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.559    3.869
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.462    3.777
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.741    3.773
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.586    3.691
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.467    3.506
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.090000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1414.363636, yerr=48.511054
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430454546432       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1975684956160       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986255912960       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992006770688       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753958699008       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613065416704       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239182565376       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239182565376       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911132921856       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.245913E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.787674E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806580192       0.0%      0.0%    100.0%
 number of processed stacks               1982496       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3433.3
 marketing flops                   145.663816E+12
 -------------------------------------------------------------------------------
 # multiplications                           2535
 max memory usage/rank               3.044508E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101400
 MPI messages size (bytes):
  total size                         1.145171E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.293599E+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               45888              35634806784
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592540656
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4041                  58592.
 MP_Allreduce        11099                   1511.
 MP_Sync                88
 MP_Alltoall          1724               36993632.
 MP_ISendRecv         3612                 218624.
 MP_Wait             11682
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.067    0.106  291.924  291.925
 qs_mol_dyn_low                       1  2.0    0.003    0.003  291.329  291.358
 qs_forces                           11  3.9    0.003    0.003  291.244  291.246
 qs_energies                         11  4.9    0.002    0.002  282.627  282.636
 scf_env_do_scf                      11  5.9    0.001    0.001  260.475  260.487
 velocity_verlet                     10  3.0    0.002    0.002  211.591  211.599
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  135.033  135.036
 init_scf_loop                       11  6.9    0.000    0.000  125.183  125.188
 prepare_preconditioner              11  7.9    0.000    0.000  120.484  120.526
 make_preconditioner                 11  8.9    0.000    0.000  120.484  120.526
 make_full_inverse_cholesky          11  9.9    0.000    0.000   96.309  117.620
 qs_scf_new_mos                     118  7.6    0.001    0.001   92.686   92.841
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   92.686   92.841
 ot_scf_mini                        118  9.6    0.004    0.004   87.796   87.887
 dbcsr_multiply_generic            2535 12.6    0.214    0.221   85.008   85.782
 cp_fm_upper_to_full                106 14.8   53.398   76.562   53.398   76.562
 multiply_cannon                   2535 13.6    0.710    0.763   59.828   60.592
 multiply_cannon_loop              2535 14.6    0.477    0.485   55.909   57.940
 ot_mini                            118 10.6    0.001    0.001   45.755   45.870
 dbcsr_complete_redistribute        397 12.7    4.001    4.068   29.953   42.855
 copy_fm_to_dbcsr                   210 11.7    0.001    0.001   26.492   39.467
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   24.130   36.963
 mp_alltoall_i22                    720 14.1   21.961   35.165   21.961   35.165
 mp_waitall_1                    106626 16.7   29.584   34.199   29.584   34.199
 rebuild_ks_matrix                  129  8.3    0.001    0.001   33.825   33.966
 qs_ks_build_kohn_sham_matrix       129  9.3    0.018    0.018   33.824   33.966
 cp_fm_cholesky_invert               11 10.9   33.888   33.894   33.888   33.894
 qs_ks_update_qs_env                129  7.6    0.001    0.001   31.618   31.740
 qs_ot_get_p                        129 10.4    0.001    0.001   26.283   26.399
 qs_ot_get_derivative               118 11.6    0.002    0.002   24.414   24.500
 qs_ot_p2m_diag                      84 11.4    0.889    0.895   22.167   22.197
 make_m2s                          5070 13.6    0.077    0.080   20.406   21.629
 multiply_cannon_metrocomm3       10140 15.6    0.023    0.024   19.576   21.375
 ot_diis_step                       118 11.6    0.022    0.023   21.294   21.294
 make_images                       5070 14.6    3.801    3.947   19.926   21.151
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   20.369   20.754
 apply_single                       129 13.6    0.001    0.001   20.369   20.754
 cp_dbcsr_syevd                      84 12.4    0.006    0.006   20.420   20.423
 multiply_cannon_multrec          10140 15.6   10.525   12.298   17.984   18.068
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   17.189   17.191
 cp_fm_diag_elpa_base                84 14.4   12.715   14.352   17.186   17.187
 sum_up_and_integrate               129 10.3    0.323    0.326   15.739   15.829
 multiply_cannon_sync_h2d         10140 15.6   15.777   15.785   15.777   15.785
 integrate_v_rspace                 129 11.3    0.004    0.004   15.416   15.507
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.988   15.007
 calculate_rho_elec                 129  8.7    0.487    0.488   14.987   15.006
 hybrid_alltoall_any               5257 16.5    1.313    3.058   11.275   13.374
 make_images_data                  5070 15.6    0.061    0.065   11.110   13.120
 init_scf_run                        11  5.9    0.000    0.001   12.187   12.187
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   12.187   12.187
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.600    9.669
 dbcsr_mm_accdrv_process          20958 16.1    3.800    5.652    7.220    9.062
 cp_fm_cholesky_decompose            22 10.9    8.898    8.962    8.898    8.962
 wfi_extrapolate                     11  7.9    0.001    0.001    8.802    8.802
 grid_integrate_task_list           129 12.3    8.614    8.776    8.614    8.776
 pw_transfer                       1559 11.6    0.091    0.092    8.362    8.374
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011    8.126    8.139
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    7.948    7.949
 fft_wrap_pw1pw2_140                527 13.2    0.546    0.551    7.193    7.206
 mp_alltoall_d11v                  2429 14.1    6.923    7.049    6.923    7.049
 calculate_dm_sparse                129  9.5    0.001    0.001    6.734    6.811
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.400    6.468
 grid_collocate_task_list           129  9.7    6.384    6.423    6.384    6.423
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004    6.127    6.189
 fft3d_ps                          1301 14.7    2.785    2.807    6.150    6.161
 density_rs2pw                      129  9.7    0.005    0.005    6.011    6.043
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.925000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2685.818182, yerr=182.330279
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               1.259995E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3059                   6274.
 MP_Sync                 4
 MP_Alltoall            54               28164870.
 MP_ISendRecv          570                  19200.
 MP_Wait              1302
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.034   85.212   85.213
 qs_energies                          1  2.0    0.000    0.000   84.758   84.765
 ls_scf                               1  3.0    0.000    0.000   83.848   83.855
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.788   72.994
 multiply_cannon                    111  7.7    0.018    0.021   56.006   57.415
 multiply_cannon_loop               111  8.7    0.208    0.223   52.568   54.205
 ls_scf_main                          1  4.0    0.000    0.000   52.367   52.368
 density_matrix_trs4                  2  5.0    0.002    0.003   46.834   46.932
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.403   28.404
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.346   27.394
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.142   25.165
 mp_waitall_1                     11316 10.9   22.532   25.139   22.532   25.139
 multiply_cannon_multrec           2664  9.7    8.177    8.876   15.541   17.194
 multiply_cannon_sync_h2d          2664  9.7   13.609   15.131   13.609   15.131
 make_m2s                           222  7.7    0.008    0.011   13.134   13.630
 make_images                        222  8.7    0.099    0.110   13.112   13.609
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.011    9.712   12.267
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.501    8.424
 hybrid_alltoall_any                227 10.6    0.215    1.836    6.619    8.264
 make_images_data                   222  9.7    0.004    0.005    7.643    8.248
 dbcsr_mm_accdrv_process           4760 10.4    0.505    0.597    6.984    7.922
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.279    7.171    6.279    7.171
 calculate_norms                   4752  9.8    5.537    6.171    5.537    6.171
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.127    5.254
 mp_sum_l                           807  5.4    3.113    4.849    3.113    4.849
 make_images_sizes                  222  9.7    0.000    0.000    0.790    3.675
 mp_alltoall_i44                    222 10.7    0.789    3.675    0.789    3.675
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.073    3.520
 mp_irecv_dv                       6231 10.9    2.056    3.497    2.056    3.497
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.333    3.489
 arnoldi_extremal                     4  6.8    0.000    0.000    3.340    3.370
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.340    3.370
 build_subspace                      16  8.4    0.009    0.012    3.236    3.239
 ls_scf_post                          1  4.0    0.000    0.000    3.078    3.085
 ls_scf_store_result                  1  5.0    0.000    0.000    2.885    2.940
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.346    2.812
 dbcsr_merge_single_wm              555 10.7    0.462    0.590    2.338    2.805
 make_images_pack                   222  9.7    2.209    2.634    2.211    2.636
 dbcsr_matrix_vector_mult           304  9.0    0.003    0.010    2.341    2.568
 dbcsr_sort_data                    658 11.4    2.134    2.512    2.134    2.512
 dbcsr_matrix_vector_mult_local     304 10.0    2.070    2.451    2.072    2.453
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.234    2.346
 buffer_matrices_ensure_size        222  8.7    1.764    2.081    1.764    2.081
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.741    1.742
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.731    1.732
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.731    1.732
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.213000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               2.068955E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  10339.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_ISendRecv          282                  57600.
 MP_Wait               828
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.058    0.089   90.493   90.494
 qs_energies                          1  2.0    0.000    0.001   89.762   89.769
 ls_scf                               1  3.0    0.000    0.000   88.453   88.460
 dbcsr_multiply_generic             111  6.7    0.015    0.016   74.499   74.858
 multiply_cannon                    111  7.7    0.028    0.038   52.822   56.707
 ls_scf_main                          1  4.0    0.000    0.000   54.427   54.434
 multiply_cannon_loop               111  8.7    0.117    0.125   49.524   52.822
 density_matrix_trs4                  2  5.0    0.002    0.003   48.827   49.046
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.539   30.540
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.423   29.522
 mp_waitall_1                      9246 10.9   19.974   28.280   19.974   28.280
 multiply_cannon_multrec           1332  9.7   13.218   16.662   22.506   27.053
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.027   27.052
 multiply_cannon_metrocomm3        1332  9.7    0.006    0.007   11.110   19.776
 make_m2s                           222  7.7    0.006    0.008   14.785   15.390
 make_images                        222  8.7    1.582    1.985   14.755   15.359
 dbcsr_mm_accdrv_process           4041 10.4    0.268    0.445    8.890   10.431
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.482    9.986    8.482    9.986
 make_images_data                   222  9.7    0.004    0.004    8.282    9.150
 mp_sum_l                           807  5.4    5.624    8.889    5.624    8.889
 hybrid_alltoall_any                227 10.6    0.524    2.490    7.691    8.563
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.216    7.441
 mp_irecv_dv                       3311 11.0    3.196    7.380    3.196    7.380
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.302    6.969
 calculate_norms                   2376  9.8    6.039    6.734    6.039    6.734
 multiply_cannon_sync_h2d          1332  9.7    4.864    6.119    4.864    6.119
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.005    5.198
 arnoldi_extremal                     4  6.8    0.000    0.000    4.790    4.822
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.790    4.822
 build_subspace                      16  8.4    0.014    0.021    4.522    4.525
 ls_scf_post                          1  4.0    0.000    0.000    3.487    3.494
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.017    3.205    3.430
 ls_scf_store_result                  1  5.0    0.000    0.000    3.165    3.309
 dbcsr_matrix_vector_mult_local     304 10.0    2.744    3.228    2.746    3.230
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.212    2.861
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.484    2.589
 make_images_pack                   222  9.7    2.024    2.403    2.026    2.405
 mp_allgather_i34                   111  8.7    0.990    2.180    0.990    2.180
 dbcsr_sort_data                    436 11.2    1.796    2.034    1.796    2.034
 dbcsr_data_new                    4174 10.1    1.618    1.853    1.618    1.853
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.494000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1761.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               2.700464E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265470.
 MP_Allreduce         3058                  11181.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_ISendRecv          186                  57600.
 MP_Wait               732
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.045    0.066   93.398   93.399
 qs_energies                          1  2.0    0.000    0.000   92.696   92.716
 ls_scf                               1  3.0    0.006    0.045   91.302   91.321
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.642   75.905
 ls_scf_main                          1  4.0    0.000    0.001   56.853   56.864
 multiply_cannon                    111  7.7    0.042    0.116   52.414   56.546
 multiply_cannon_loop               111  8.7    0.100    0.106   48.741   52.572
 density_matrix_trs4                  2  5.0    0.002    0.003   50.999   51.180
 mp_waitall_1                      7374 11.0   22.753   32.529   22.753   32.529
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.836   30.838
 ls_scf_init_matrix_S                 1  5.0    0.000    0.005   29.381   29.447
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.985   26.999
 multiply_cannon_multrec            888  9.7   12.641   15.202   21.226   24.445
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.516   22.377
 make_m2s                           222  7.7    0.006    0.007   16.646   17.930
 make_images                        222  8.7    1.981    2.301   16.608   17.890
 hybrid_alltoall_any                227 10.6    0.622    2.857    8.898   10.380
 make_images_data                   222  9.7    0.003    0.004    9.234   10.323
 dbcsr_mm_accdrv_process           3754 10.4    0.245    0.431    8.121    9.384
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.745    8.953    7.745    8.953
 mp_sum_l                           807  5.4    5.039    8.396    5.039    8.396
 multiply_cannon_sync_h2d           888  9.7    6.022    7.381    6.022    7.381
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.467    6.996
 mp_irecv_dv                       2335 11.1    2.451    6.941    2.451    6.941
 multiply_cannon_metrocomm1         888  9.7    0.002    0.003    3.616    6.937
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.850    6.601
 arnoldi_extremal                     4  6.8    0.000    0.000    5.292    5.307
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.292    5.307
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.904    5.096
 build_subspace                      16  8.4    0.014    0.020    4.988    4.995
 calculate_norms                   1584  9.8    4.268    4.663    4.268    4.663
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.016    3.512    3.854
 mp_allgather_i34                   111  8.7    1.508    3.785    1.508    3.785
 ls_scf_post                          1  4.0    0.003    0.022    3.607    3.628
 dbcsr_matrix_vector_mult_local     304 10.0    3.025    3.608    3.027    3.611
 ls_scf_store_result                  1  5.0    0.000    0.000    3.337    3.433
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.715    2.814
 dbcsr_sort_data                    325 11.1    1.860    2.141    1.860    2.141
 make_images_pack                   222  9.7    1.814    2.128    1.817    2.131
 make_images_sizes                  222  9.7    0.000    0.000    1.099    2.125
 mp_alltoall_i44                    222 10.7    1.099    2.125    1.099    2.125
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.051    2.053
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.033    2.035
 qs_ks_build_kohn_sham_matrix         3  8.3    0.007    0.029    2.033    2.035
 dbcsr_data_release                9322 10.9    1.288    1.955    1.288    1.955
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.399000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2160.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               3.458724E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  13371.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_ISendRecv          138                  86400.
 MP_Wait               600
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.071    0.121   97.238   97.239
 qs_energies                          1  2.0    0.000    0.000   96.507   96.524
 ls_scf                               1  3.0    0.000    0.001   94.810   94.826
 dbcsr_multiply_generic             111  6.7    0.018    0.027   78.324   78.609
 ls_scf_main                          1  4.0    0.001    0.021   58.605   58.606
 multiply_cannon                    111  7.7    0.050    0.096   51.459   56.322
 density_matrix_trs4                  2  5.0    0.002    0.003   52.596   52.729
 multiply_cannon_loop               111  8.7    0.115    0.126   46.353   49.263
 ls_scf_init_scf                      1  4.0    0.000    0.002   32.948   32.950
 ls_scf_init_matrix_S                 1  5.0    0.001    0.005   31.582   31.654
 mp_waitall_1                      6438 11.0   22.598   29.951   22.598   29.951
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.093   29.112
 multiply_cannon_multrec           1332  9.7   14.202   17.829   22.099   25.214
 make_m2s                           222  7.7    0.007    0.008   21.164   22.639
 make_images                        222  8.7    3.142    3.616   21.113   22.591
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    9.075   17.374
 make_images_data                   222  9.7    0.004    0.005   11.881   13.464
 hybrid_alltoall_any                227 10.6    0.794    3.819   11.156   12.978
 dbcsr_mm_accdrv_process           3641 10.4    0.205    0.420    7.539    9.059
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.161    8.638    7.161    8.638
 mp_sum_l                           807  5.4    4.137    7.301    4.137    7.301
 multiply_cannon_sync_h2d          1332  9.7    5.538    6.250    5.538    6.250
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.062    5.930
 mp_irecv_dv                       3229 10.9    2.040    5.858    2.040    5.858
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.177    5.665
 arnoldi_extremal                     4  6.8    0.000    0.000    5.339    5.356
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.339    5.356
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.464    5.225
 build_subspace                      16  8.4    0.015    0.021    4.978    4.985
 mp_allgather_i34                   111  8.7    2.224    4.721    2.224    4.721
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.528    4.647
 calculate_norms                   2376  9.8    4.176    4.523    4.176    4.523
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.016    3.619    3.916
 dbcsr_matrix_vector_mult_local     304 10.0    3.207    3.699    3.209    3.701
 dbcsr_sort_data                    658 11.4    3.073    3.459    3.073    3.459
 ls_scf_post                          1  4.0    0.004    0.018    3.257    3.274
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.820    3.203
 dbcsr_merge_single_wm              555 10.7    0.536    0.662    2.811    3.194
 ls_scf_store_result                  1  5.0    0.000    0.000    2.999    3.051
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.904    2.961
 dbcsr_data_release               10477 10.7    1.569    2.412    1.569    2.412
 dbcsr_finalize                     304  7.8    0.049    0.061    1.802    1.991
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.976    1.978
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.953    1.955
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.008    1.953    1.955
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.239000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2709.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               4.628382E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265558.
 MP_Allreduce         3049                  15663.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_ISendRecv           90                 115200.
 MP_Wait               573
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.056   98.670   98.671
 qs_energies                          1  2.0    0.000    0.000   97.812   97.817
 ls_scf                               1  3.0    0.000    0.000   95.907   95.912
 dbcsr_multiply_generic             111  6.7    0.017    0.018   77.578   77.796
 ls_scf_main                          1  4.0    0.000    0.000   61.663   61.664
 multiply_cannon                    111  7.7    0.107    0.195   55.140   60.178
 density_matrix_trs4                  2  5.0    0.002    0.003   54.650   54.743
 multiply_cannon_loop               111  8.7    0.070    0.076   50.568   52.169
 mp_waitall_1                      5481 11.0   26.201   32.668   26.201   32.668
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.637   30.639
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.461   29.499
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.288   27.295
 multiply_cannon_multrec            444  9.7   13.920   16.312   20.991   23.151
 make_m2s                           222  7.7    0.004    0.005   17.581   20.143
 make_images                        222  8.7    3.724    4.448   17.519   20.082
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.968   15.977
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.218   15.264
 make_images_data                   222  9.7    0.003    0.004    9.812   12.312
 hybrid_alltoall_any                227 10.6    0.787    3.769    9.626   12.080
 dbcsr_mm_accdrv_process           3003 10.4    0.177    0.351    6.783    7.903
 multiply_cannon_sync_h2d           444  9.7    6.533    7.683    6.533    7.683
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.468    7.559    6.468    7.559
 mp_allgather_i34                   111  8.7    2.804    6.941    2.804    6.941
 arnoldi_extremal                     4  6.8    0.000    0.000    5.870    5.878
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.870    5.877
 build_subspace                      16  8.4    0.015    0.020    5.473    5.484
 mp_sum_l                           807  5.4    2.897    5.303    2.897    5.303
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.609    4.776
 dbcsr_matrix_vector_mult           304  9.0    0.007    0.017    4.217    4.404
 dbcsr_matrix_vector_mult_local     304 10.0    3.720    4.199    3.722    4.201
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.005    4.023
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.652    3.965
 mp_irecv_dv                       1241 11.2    1.632    3.940    1.632    3.940
 calculate_norms                    792  9.8    3.562    3.726    3.562    3.726
 ls_scf_post                          1  4.0    0.000    0.000    3.607    3.612
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.397    3.503
 make_images_sizes                  222  9.7    0.000    0.000    1.129    3.457
 mp_alltoall_i44                    222 10.7    1.129    3.457    1.129    3.457
 ls_scf_store_result                  1  5.0    0.000    0.000    3.369    3.433
 dbcsr_finalize                     304  7.8    0.062    0.078    2.199    2.332
 dbcsr_merge_all                    275  8.9    0.473    0.526    2.048    2.157
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.671000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3654.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/16f0f4032911ae89ed9404c17c23edc8a547187d_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               8.786391E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284111.
 MP_Allreduce         3043                  21950.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_ISendRecv           84                 732600.
 MP_Wait               309
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.080    0.103  107.239  107.240
 qs_energies                          1  2.0    0.000    0.000  105.701  105.720
 ls_scf                               1  3.0    0.000    0.000  102.822  102.840
 dbcsr_multiply_generic             111  6.7    0.023    0.026   76.796   76.925
 ls_scf_main                          1  4.0    0.000    0.000   65.297   65.298
 density_matrix_trs4                  2  5.0    0.002    0.003   56.447   56.508
 multiply_cannon                    111  7.7    0.147    0.253   49.607   51.205
 multiply_cannon_loop               111  8.7    0.068    0.072   46.242   46.923
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.852   33.853
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.456   32.470
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.633   29.643
 mp_waitall_1                      4569 11.1   21.834   25.441   21.834   25.441
 make_m2s                           222  7.7    0.005    0.005   23.668   24.550
 make_images                        222  8.7    4.588    4.973   23.562   24.443
 multiply_cannon_multrec            444  9.7   17.834   18.512   22.461   23.087
 hybrid_alltoall_any                227 10.6    1.662    3.648   12.660   15.500
 make_images_data                   222  9.7    0.003    0.003   12.914   15.237
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.349   10.843
 multiply_cannon_sync_h2d           444  9.7    8.851    8.900    8.851    8.900
 arnoldi_extremal                     4  6.8    0.000    0.000    7.546    7.561
 arnoldi_normal_ev                    4  7.8    0.006    0.014    7.546    7.561
 build_subspace                      16  8.4    0.026    0.036    6.968    6.977
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.025    5.572    5.726
 dbcsr_matrix_vector_mult_local     304 10.0    5.109    5.397    5.111    5.400
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.027    5.276
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.811    4.899
 dbcsr_mm_accdrv_process           1814 10.4    0.230    0.317    4.454    4.590
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.156    4.295    4.156    4.295
 ls_scf_post                          1  4.0    0.000    0.000    3.672    3.690
 make_images_sizes                  222  9.7    0.000    0.000    1.422    3.570
 mp_alltoall_i44                    222 10.7    1.422    3.570    1.422    3.570
 ls_scf_store_result                  1  5.0    0.000    0.000    3.414    3.427
 calculate_norms                    792  9.8    3.236    3.272    3.236    3.272
 dbcsr_finalize                     304  7.8    0.082    0.090    3.075    3.124
 mp_allgather_i34                   111  8.7    1.006    3.043    1.006    3.043
 dbcsr_complete_redistribute          5  7.6    1.438    1.481    2.766    2.911
 dbcsr_merge_all                    275  8.9    0.891    0.914    2.860    2.904
 dbcsr_data_release               12724 10.6    2.330    2.860    2.330    2.860
 qs_energies_init_hamiltonians        1  3.0    0.002    0.004    2.849    2.849
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.414    2.579
 dbcsr_sort_data                    325 11.1    2.441    2.502    2.441    2.502
 dbcsr_new_transposed                 4  7.5    0.243    0.251    2.289    2.305
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.255    2.258
 dbcsr_frobenius_norm                74  6.6    2.057    2.127    2.181    2.214
 dbcsr_add_d                        103  6.2    0.000    0.000    2.132    2.206
 dbcsr_add_anytype                  103  7.2    0.860    0.893    2.131    2.206
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.190    2.192
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.190    2.192
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.240000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6959.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 16f0f4032911ae89ed9404c17c23edc8a547187d
Summary: empty
Status: OK