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


Updating f751b4c36..682b821dd
Fast-forward
 src/emd/rt_delta_pulse.F         | 102 +++++++++++++++++++--------------------
 src/emd/rt_make_propagators.F    |  90 ++++++++++++++++------------------
 src/emd/rt_propagation_methods.F |  57 +++++++++++-----------
 src/emd/rt_propagation_output.F  |  61 ++++++++++++-----------
 src/emd/rt_propagation_utils.F   |  55 ++++++++++-----------
 src/emd/rt_propagator_init.F     |   5 +-
 src/matrix_exp.F                 |  72 +++++++++++++--------------
 src/motion/rt_propagation.F      |  11 ++---
 src/qs_mo_io.F                   |  17 +++----
 src/qs_moments.F                 |  19 ++++----
 src/qs_wf_history_methods.F      |  42 ++++++++--------
 src/qs_wf_history_types.F        |   9 ++--
 src/rpa_main.F                   |   1 +
 src/rt_propagation_forces.F      |  27 +++++------
 src/rt_propagation_types.F       |  48 +++++++-----------
 src/rtp_admm_methods.F           |  33 ++++++-------
 src/xas_env_types.F              |  15 +++---
 src/xas_methods.F                |  38 ++++++++-------
 src/xas_tdp_correction.F         |  59 +++++++++++-----------
 src/xas_tdp_methods.F            |   5 +-
 src/xas_tdp_types.F              |   8 ++-
 src/xas_tdp_utils.F              |   4 +-
 22 files changed, 367 insertions(+), 411 deletions(-)
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 GIT Revision: 682b821dde03a8c13c17ad5faba6833238f81c82


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
#              COSMA 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
#              SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (26.10.2022)
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   return

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

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

DFLAGS         := -D__parallel
DFLAGS         += -D__SCALAPACK
DFLAGS         += -D__FFTW3
DFLAGS         += -D__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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/01
 job id: 43332328
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/02
 job id: 43332331
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/03
 job id: 43332333
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/04
 job id: 43332336
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/05
 job id: 43332338
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/06
 job id: 43332339
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/07
 job id: 43332340
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/08
 job id: 43332341
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/09
 job id: 43332344
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/10
 job id: 43332345
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/11
 job id: 43332346
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/12
 job id: 43332347
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/13
 job id: 43332348
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/14
 job id: 43332349
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/15
 job id: 43332350
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/16
 job id: 43332351
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/17
 job id: 43332352
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/18
 job id: 43332353
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/19
 job id: 43332355
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/20
 job id: 43332356
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/21
 job id: 43332358
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/22
 job id: 43332359
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/23
 job id: 43332361
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/24
 job id: 43332362
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/25
 job id: 43332363
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/26
 job id: 43332365
 --- 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/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          344                      9.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.034  135.231  135.234
 farming_run                          1  2.0  134.517  134.520  135.204  135.210
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.466479E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              228                1113141.
 MP_Allreduce          485                2282278.
 MP_Sync                27
 MP_Alltoall            38                9316958.
 MP_SendRecv            30                 829726.
 MP_ISendRecv          135                 235435.
 MP_Wait               281
 MP_comm_split           8
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.036  116.916  116.918
 qs_energies                          1  2.0    0.000    0.000  116.623  116.626
 mp2_main                             1  3.0    0.000    0.000  114.654  114.657
 mp2_gpw_main                         1  4.0    0.333    0.390  113.730  113.733
 mp2_ri_gpw_compute_in                1  5.0    0.188    0.205   94.177   95.096
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   55.545   56.152
 mp2_eri_3c_integrate_gpw           272  7.0    0.154    0.171   41.855   47.398
 get_2c_integrals                     1  6.0    0.001    0.007   37.620   38.470
 integrate_v_rspace                 273  8.0    0.434    0.451   25.219   30.397
 pw_transfer                       6555 10.6    0.376    0.383   27.455   28.151
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.046   26.113   26.779
 grid_integrate_task_list           273  9.0   21.017   26.675   21.017   26.675
 fft_wrap_pw1pw2_100               2178 12.4    1.198    1.435   23.666   24.334
 compute_2c_integrals                 1  7.0    0.018    0.020   19.731   20.060
 compute_2c_integrals_loop_lm         1  8.0    0.004    0.005   18.924   19.371
 mp2_eri_2c_integrate_gpw             1  9.0    2.382    2.430   18.920   19.366
 rpa_ri_compute_en                    1  5.0    0.000    0.000   19.132   19.353
 cp_fm_cholesky_decompose            12  8.2   17.855   18.655   17.855   18.655
 cholesky_decomp                      1  7.0    0.000    0.000   16.744   17.564
 fft3d_s                           5443 13.4   16.200   16.793   16.221   16.814
 ao_to_mo_and_store_B_mult_1        272  7.0   10.851   15.562   10.851   15.562
 calculate_wavefunction             272  8.0    5.403    5.570   12.547   13.129
 rpa_num_int                          1  6.0    0.005    0.085   10.729   10.729
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.545   10.728
 calc_mat_Q                           8  8.0    0.000    0.000    9.388    9.634
 contract_S_to_Q                      8  9.0    0.000    0.000    8.811    9.054
 calc_potential_gpw                 544  9.5    0.005    0.006    8.249    8.671
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.393    8.583
 parallel_gemm_fm_cosma              14 10.1    8.393    8.583    8.393    8.583
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.236    8.549
 potential_pw2rs                    545 10.0    0.107    0.109    7.739    8.321
 collocate_single_gaussian          272 10.0    0.040    0.043    7.485    7.717
 create_integ_mat                     1  6.0    0.022    0.027    7.703    7.703
 array2fm                             1  7.0    0.000    0.000    6.567    7.123
 pw_scatter_s                      2720 13.7    4.424    4.633    4.424    4.633
 pw_gather_s                       2722 13.2    3.913    4.312    3.913    4.312
 array2fm_buffer_send                 1  8.0    2.838    3.088    2.838    3.088
 pw_poisson_solve                   545 10.5    1.123    1.175    2.170    2.395
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.730455, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2738.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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    0.028    0.037  397.501  397.502
 farming_run                          1  2.0  396.325  396.331  397.460  397.462
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827141120       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788822       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.223131E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              703                 408373.
 MP_Allreduce         1821                  23730.
 MP_Sync                38
 MP_Alltoall            77
 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    0.013    0.048  209.722  209.723
 qs_energies                          1  2.0    0.000    0.000  209.492  209.507
 scf_env_do_scf                       1  3.0    0.000    0.000  106.306  106.306
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  105.414  105.425
 rebuild_ks_matrix                    4  6.0    0.000    0.000  105.266  105.274
 qs_ks_build_kohn_sham_matrix         4  7.0    0.057    0.065  105.265  105.274
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.891  104.894
 integrate_four_center                4  9.0    0.144    0.447  104.890  104.894
 mp2_main                             1  3.0    0.000    0.000  102.901  102.916
 mp2_gpw_main                         1  4.0    0.032    0.047  102.037  102.048
 integrate_four_center_main           4 10.0    0.099    0.544   96.948   99.468
 integrate_four_center_bin          263 11.0   96.849   99.449   96.849   99.449
 init_scf_loop                        1  4.0    0.000    0.000   91.963   91.963
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.064   75.084   76.372
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   54.707   55.994
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.159   42.249   47.401
 integrate_v_rspace                  95  8.0    0.397    0.565   28.620   33.803
 pw_transfer                       2240 10.6    0.144    0.161   29.908   30.368
 fft_wrap_pw1pw2                   1868 11.4    0.017    0.019   28.915   29.410
 grid_integrate_task_list            95  9.0   23.908   29.265   23.908   29.265
 mp2_ri_gpw_compute_en                1  5.0    0.057    0.070   26.804   28.736
 ao_to_mo_and_store_B_mult_1         91  7.0   10.775   28.696   10.775   28.696
 fft_wrap_pw1pw2_100                730 12.4    1.289    1.450   26.640   27.074
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.841    1.896   24.879   24.888
 get_2c_integrals                     1  6.0    0.000    0.000   20.275   20.313
 compute_2c_integrals                 1  7.0    0.002    0.003   19.258   19.265
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.885   19.135
 mp2_eri_2c_integrate_gpw             1  9.0    1.738    1.863   18.884   19.134
 fft3d_s                           1823 13.4   18.425   18.725   18.438   18.737
 scf_env_do_scf_inner_loop            4  4.0    0.003    0.150   14.341   14.341
 calculate_wavefunction              91  8.0    2.011    2.054    9.739    9.994
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.556    0.588    8.702    9.234
 potential_pw2rs                    186 10.0    0.034    0.035    8.645    9.158
 local_gemm                         172  8.0    8.145    8.659    8.145    8.659
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.255    8.621
 mp2_ri_gpw_compute_en_comm          22  7.0    0.495    0.519    7.949    8.410
 calc_potential_gpw                 182  9.5    0.002    0.002    7.921    8.187
 collocate_single_gaussian           91 10.0    0.017    0.020    7.884    8.144
 mp_sendrecv_dm3                   2068  8.0    5.994    6.475    5.994    6.475
 mp2_ri_gpw_compute_en_ener         172  7.0    6.342    6.429    6.342    6.429
 pw_gather_s                        912 13.2    4.908    5.347    4.908    5.347
 mp_sync                             38 10.4    2.586    4.761    2.586    4.761
 pw_scatter_s                       910 13.7    3.927    4.265    3.927    4.265
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.043434, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             451.276800E+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
 MP_ISendRecv        45220                   5520.
 MP_Wait             60486
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.045   50.177   50.178
 qs_mol_dyn_low                       1  2.0    0.003    0.004   49.914   49.923
 qs_forces                           11  3.9    0.001    0.002   49.838   49.845
 qs_energies                         11  4.9    0.001    0.001   48.374   48.391
 scf_env_do_scf                      11  5.9    0.000    0.001   42.164   42.165
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   40.076   40.077
 dbcsr_multiply_generic            2286 12.5    0.096    0.103   31.933   32.335
 qs_scf_new_mos                     108  7.5    0.000    0.001   29.941   30.207
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   29.940   30.207
 ot_scf_mini                        108  9.5    0.002    0.002   28.408   28.600
 multiply_cannon                   2286 13.5    0.188    0.199   25.460   26.744
 multiply_cannon_loop              2286 14.5    1.511    1.602   24.680   25.986
 velocity_verlet                     10  3.0    0.001    0.001   24.065   24.065
 ot_mini                            108 10.5    0.001    0.001   17.924   18.174
 qs_ot_get_derivative               108 11.5    0.001    0.001   15.117   15.312
 mp_waitall_1                    267858 16.1    7.691   13.702    7.691   13.702
 multiply_cannon_metrocomm3       54864 15.5    0.070    0.076    5.287   12.171
 multiply_cannon_multrec          54864 15.5    4.325    6.757    8.041   11.663
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.000    8.124
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.012    7.999    8.123
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.064    7.180
 multiply_cannon_sync_h2d         54864 15.5    6.008    6.663    6.008    6.663
 qs_ot_get_p                        119 10.4    0.001    0.001    6.075    6.325
 mp_sum_l                          7207 12.9    4.333    5.996    4.333    5.996
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.257    5.371
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    4.829    5.286
 dbcsr_mm_accdrv_process          76910 16.1    1.149    1.844    3.638    5.095
 init_scf_run                        11  5.9    0.000    0.001    4.946    4.947
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    4.946    4.946
 sum_up_and_integrate               119 10.3    0.012    0.014    4.632    4.639
 integrate_v_rspace                 119 11.3    0.002    0.002    4.620    4.628
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.091    4.172
 calculate_rho_elec                 119  8.7    0.011    0.016    4.090    4.172
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    3.437    3.485
 jit_kernel_multiply                 13 15.8    2.428    3.169    2.428    3.169
 calculate_dm_sparse                119  9.5    0.000    0.000    2.928    3.076
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.883    3.072
 apply_single                       119 13.6    0.000    0.000    2.882    3.071
 rs_pw_transfer                     974 11.9    0.011    0.012    2.910    3.018
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.787    2.790
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.651    2.651
 ot_diis_step                       108 11.5    0.006    0.006    2.634    2.635
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.403    2.404
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.396    2.397
 cp_fm_redistribute_end              50 14.0    2.178    2.377    2.182    2.379
 density_rs2pw                      119  9.7    0.004    0.004    2.278    2.375
 multiply_cannon_metrocomm1       54864 15.5    0.053    0.059    1.372    2.364
 cp_fm_diag_elpa_base                50 14.0    0.194    2.334    0.195    2.343
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.186    2.232
 acc_transpose_blocks             54864 15.5    0.227    0.251    1.741    2.214
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.124    2.173
 grid_integrate_task_list           119 12.3    2.009    2.111    2.009    2.111
 wfi_extrapolate                     11  7.9    0.001    0.001    2.099    2.099
 init_scf_loop                       11  6.9    0.000    0.000    2.066    2.066
 potential_pw2rs                    119 12.3    0.004    0.004    2.009    2.023
 make_m2s                          4572 13.5    0.054    0.056    1.841    1.884
 pw_transfer                       1439 11.6    0.051    0.055    1.789    1.863
 make_images                       4572 14.5    0.132    0.138    1.758    1.801
 fft_wrap_pw1pw2                   1201 12.6    0.006    0.007    1.714    1.789
 mp_sum_d                          4125 12.0    1.100    1.669    1.100    1.669
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.566    1.585
 fft3d_ps                          1201 14.6    0.358    0.459    1.495    1.564
 mp_alltoall_d11v                  2130 13.8    1.296    1.420    1.296    1.420
 fft_wrap_pw1pw2_140                487 13.2    0.079    0.092    1.301    1.375
 grid_collocate_task_list           119  9.7    1.287    1.350    1.287    1.350
 mp_waitany                       12084 13.8    1.235    1.342    1.235    1.342
 acc_transpose_blocks_kernels     54864 16.5    0.249    0.390    0.766    1.045
 prepare_preconditioner              11  7.9    0.000    0.000    1.015    1.045
 make_preconditioner                 11  8.9    0.000    0.000    1.015    1.045
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.178000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             486.674432E+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                 866346.
 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    0.090    0.232   39.605   39.617
 qs_mol_dyn_low                       1  2.0    0.005    0.015   38.726   38.733
 qs_forces                           11  3.9    0.002    0.002   37.981   37.985
 qs_energies                         11  4.9    0.003    0.006   36.295   36.301
 scf_env_do_scf                      11  5.9    0.001    0.002   31.245   31.246
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.016   28.726   28.729
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   21.460   21.819
 qs_scf_new_mos                     108  7.5    0.001    0.001   19.941   20.191
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   19.940   20.190
 ot_scf_mini                        108  9.5    0.003    0.004   19.045   19.221
 velocity_verlet                     10  3.0    0.001    0.001   18.731   18.746
 multiply_cannon                   2286 13.5    0.209    0.218   16.381   17.909
 multiply_cannon_loop              2286 14.5    0.911    0.984   15.241   16.873
 ot_mini                            108 10.5    0.001    0.002   11.958   12.193
 mp_waitall_1                    217478 16.2    5.987   11.113    5.987   11.113
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.481    9.658
 multiply_cannon_metrocomm3       27432 15.5    0.068    0.070    4.210    9.453
 multiply_cannon_multrec          27432 15.5    1.972    4.422    5.864    8.660
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.038    7.174
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.020    7.037    7.173
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.212    6.336
 dbcsr_mm_accdrv_process          47894 16.0    2.996    5.079    3.823    5.972
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.688    4.609
 qs_ot_get_p                        119 10.4    0.001    0.001    4.179    4.403
 mp_sum_l                          7207 12.9    2.277    4.396    2.277    4.396
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.127    4.296
 apply_single                       119 13.6    0.000    0.000    3.127    4.296
 sum_up_and_integrate               119 10.3    0.025    0.028    4.092    4.101
 integrate_v_rspace                 119 11.3    0.002    0.002    4.067    4.077
 init_scf_run                        11  5.9    0.000    0.001    3.804    3.805
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.804    3.805
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.513    3.533
 calculate_rho_elec                 119  8.7    0.021    0.024    3.513    3.532
 multiply_cannon_sync_h2d         27432 15.5    2.179    2.830    2.179    2.830
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.725    2.744
 make_m2s                          4572 13.5    0.053    0.055    2.500    2.730
 make_images                       4572 14.5    0.200    0.238    2.411    2.638
 rs_pw_transfer                     974 11.9    0.010    0.011    2.460    2.582
 init_scf_loop                       11  6.9    0.001    0.003    2.493    2.497
 ot_diis_step                       108 11.5    0.010    0.011    2.423    2.424
 calculate_first_density_matrix       1  7.0    0.002    0.005    2.318    2.320
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.290    2.291
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.155    2.244
 calculate_dm_sparse                119  9.5    0.001    0.001    2.032    2.107
 density_rs2pw                      119  9.7    0.004    0.004    1.866    1.955
 jit_kernel_multiply                 10 16.0    0.775    1.936    0.775    1.936
 grid_integrate_task_list           119 12.3    1.836    1.933    1.836    1.933
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.928    1.930
 cp_fm_redistribute_end              50 14.0    1.588    1.907    1.592    1.908
 cp_fm_diag_elpa_base                50 14.0    0.306    1.850    0.313    1.880
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.872    1.874
 potential_pw2rs                    119 12.3    0.006    0.006    1.840    1.850
 pw_transfer                       1439 11.6    0.063    0.066    1.678    1.708
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.664    1.702
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.008    1.588    1.619
 prepare_preconditioner              11  7.9    0.000    0.000    1.574    1.600
 make_preconditioner                 11  8.9    0.001    0.001    1.574    1.600
 make_images_data                  4572 15.5    0.045    0.052    1.135    1.574
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.468    1.524
 acc_transpose_blocks             27432 15.5    0.110    0.116    1.202    1.502
 hybrid_alltoall_any               4725 16.4    0.051    0.111    0.980    1.456
 wfi_extrapolate                     11  7.9    0.001    0.001    1.439    1.439
 mp_allgather_i34                  2286 14.5    0.582    1.335    0.582    1.335
 fft3d_ps                          1201 14.6    0.494    0.545    1.296    1.325
 mp_alltoall_d11v                  2130 13.8    1.203    1.316    1.203    1.316
 grid_collocate_task_list           119  9.7    1.240    1.296    1.240    1.296
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.247    1.254
 fft_wrap_pw1pw2_140                487 13.2    0.075    0.083    1.224    1.254
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.192    1.239
 mp_sum_d                          4125 12.0    0.609    1.071    0.609    1.071
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    0.957    0.961
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.882    0.894
 acc_transpose_blocks_kernels     27432 16.5    0.184    0.273    0.660    0.872
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.617000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.272727, yerr=1.135454
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             523.513856E+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    0.034    0.081   33.023   33.025
 qs_mol_dyn_low                       1  2.0    0.003    0.004   32.713   32.720
 qs_forces                           11  3.9    0.005    0.017   32.631   32.634
 qs_energies                         11  4.9    0.003    0.017   30.908   30.911
 scf_env_do_scf                      11  5.9    0.001    0.012   25.783   25.783
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   23.141   23.142
 dbcsr_multiply_generic            2286 12.5    0.095    0.099   17.030   17.148
 velocity_verlet                     10  3.0    0.001    0.001   15.298   15.300
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.130   15.142
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.130   15.141
 ot_scf_mini                        108  9.5    0.003    0.004   14.412   14.425
 multiply_cannon                   2286 13.5    0.197    0.205   13.461   14.191
 multiply_cannon_loop              2286 14.5    0.642    0.673   12.672   13.433
 ot_mini                            108 10.5    0.023    0.183    9.102    9.116
 multiply_cannon_multrec          18288 15.5    1.970    2.892    7.170    7.434
 qs_ot_get_derivative               108 11.5    0.001    0.002    7.362    7.377
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.481    6.495
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    6.480    6.495
 dbcsr_mm_accdrv_process          38222 16.0    4.298    5.944    5.115    6.000
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.615    5.628
 sum_up_and_integrate               119 10.3    0.030    0.031    4.082    4.101
 mp_waitall_1                    169478 16.3    2.975    4.095    2.975    4.095
 integrate_v_rspace                 119 11.3    0.002    0.002    4.052    4.074
 init_scf_run                        11  5.9    0.000    0.001    3.834    3.834
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.834    3.834
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.773    3.415
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.269    3.274
 calculate_rho_elec                 119  8.7    0.030    0.031    3.268    3.273
 qs_ot_get_p                        119 10.4    0.001    0.001    3.142    3.159
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.251    2.630
 apply_single                       119 13.6    0.000    0.000    2.251    2.630
 init_scf_loop                       11  6.9    0.001    0.003    2.615    2.619
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.617    2.618
 multiply_cannon_metrocomm3       18288 15.5    0.045    0.047    1.409    2.448
 rs_pw_transfer                     974 11.9    0.009    0.010    2.331    2.395
 calculate_dm_sparse                119  9.5    0.001    0.001    2.092    2.100
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.037    2.042
 make_m2s                          4572 13.5    0.045    0.046    1.874    2.021
 density_rs2pw                      119  9.7    0.004    0.004    1.851    1.950
 make_images                       4572 14.5    0.191    0.203    1.788    1.932
 grid_integrate_task_list           119 12.3    1.803    1.887    1.803    1.887
 potential_pw2rs                    119 12.3    0.007    0.008    1.860    1.883
 pw_transfer                       1439 11.6    0.063    0.066    1.834    1.857
 prepare_preconditioner              11  7.9    0.000    0.000    1.817    1.819
 make_preconditioner                 11  8.9    0.000    0.001    1.817    1.819
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.008    1.743    1.766
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.762    1.763
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.755    1.757
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.661    1.746
 ot_diis_step                       108 11.5    0.018    0.064    1.698    1.721
 mp_sum_l                          7207 12.9    1.327    1.680    1.327    1.680
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.609    1.615
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.588    1.592
 multiply_cannon_sync_h2d         18288 15.5    1.390    1.559    1.390    1.559
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.523    1.524
 cp_fm_redistribute_end              50 14.0    1.128    1.500    1.129    1.501
 cp_fm_diag_elpa_base                50 14.0    0.355    1.442    0.370    1.480
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.469    1.472
 fft3d_ps                          1201 14.6    0.508    0.526    1.429    1.453
 fft_wrap_pw1pw2_140                487 13.2    0.086    0.089    1.397    1.421
 jit_kernel_multiply                  6 15.9    0.766    1.361    0.766    1.361
 acc_transpose_blocks             18288 15.5    0.076    0.078    1.300    1.322
 grid_collocate_task_list           119  9.7    1.205    1.313    1.205    1.313
 wfi_extrapolate                     11  7.9    0.001    0.001    1.171    1.171
 make_images_data                  4572 15.5    0.045    0.050    0.838    1.010
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.967    0.967
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.936    0.938
 hybrid_alltoall_any               4725 16.4    0.055    0.113    0.719    0.917
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.878    0.895
 acc_transpose_blocks_kernels     18288 16.5    0.212    0.220    0.851    0.862
 mp_alltoall_z22v                  1201 16.6    0.764    0.835    0.764    0.835
 mp_alltoall_d11v                  2130 13.8    0.717    0.802    0.717    0.802
 cp_fm_cholesky_invert               11 10.9    0.769    0.774    0.769    0.774
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.655    0.723
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.025000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=2.449490
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             553.529344E+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    0.059    0.085   37.177   37.179
 qs_mol_dyn_low                       1  2.0    0.003    0.004   36.772   36.779
 qs_forces                           11  3.9    0.002    0.007   36.682   36.682
 qs_energies                         11  4.9    0.015    0.032   34.784   34.798
 scf_env_do_scf                      11  5.9    0.001    0.015   28.414   28.416
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   24.832   24.833
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   18.635   18.752
 velocity_verlet                     10  3.0    0.001    0.001   18.258   18.261
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.571   16.634
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.571   16.634
 ot_scf_mini                        108  9.5    0.007    0.019   15.629   15.689
 multiply_cannon                   2286 13.5    0.271    0.308   14.800   15.173
 multiply_cannon_loop              2286 14.5    0.949    0.981   13.758   14.164
 ot_mini                            108 10.5    0.001    0.001    9.646    9.720
 multiply_cannon_multrec          27432 15.5    2.379    3.061    8.748    9.107
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.809    7.878
 dbcsr_mm_accdrv_process          47916 15.9    5.363    7.033    6.276    7.499
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.654    6.710
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.014    6.654    6.710
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.802    5.851
 init_scf_run                        11  5.9    0.000    0.001    4.185    4.186
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    4.185    4.185
 sum_up_and_integrate               119 10.3    0.035    0.037    3.906    3.943
 integrate_v_rspace                 119 11.3    0.002    0.003    3.871    3.909
 init_scf_loop                       11  6.9    0.001    0.003    3.546    3.548
 qs_ot_get_p                        119 10.4    0.001    0.001    3.368    3.443
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.988    3.438
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.357    3.388
 calculate_rho_elec                 119  8.7    0.040    0.046    3.357    3.388
 mp_waitall_1                    145218 16.4    2.354    2.947    2.354    2.947
 rs_pw_transfer                     974 11.9    0.009    0.009    2.618    2.794
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.744    2.745
 prepare_preconditioner              11  7.9    0.000    0.000    2.662    2.671
 make_preconditioner                 11  8.9    0.000    0.001    2.662    2.671
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.265    2.595
 make_m2s                          4572 13.5    0.055    0.057    2.326    2.470
 make_images                       4572 14.5    0.274    0.334    2.218    2.361
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.100    2.230
 apply_single                       119 13.6    0.000    0.000    2.100    2.230
 calculate_dm_sparse                119  9.5    0.000    0.001    2.078    2.130
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.007    2.017
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.990    1.992
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.932    1.963
 density_rs2pw                      119  9.7    0.004    0.004    1.854    1.950
 grid_integrate_task_list           119 12.3    1.830    1.910    1.830    1.910
 pw_transfer                       1439 11.6    0.063    0.066    1.844    1.905
 qs_energies_init_hamiltonians       11  5.9    0.054    0.341    1.851    1.853
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.008    1.754    1.818
 ot_diis_step                       108 11.5    0.012    0.012    1.792    1.793
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.755    1.767
 potential_pw2rs                    119 12.3    0.008    0.010    1.693    1.726
 jit_kernel_multiply                  9 16.1    0.853    1.711    0.853    1.711
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.681    1.681
 acc_transpose_blocks             27432 15.5    0.112    0.114    1.513    1.543
 fft3d_ps                          1201 14.6    0.529    0.581    1.436    1.490
 multiply_cannon_metrocomm3       27432 15.5    0.039    0.040    0.862    1.478
 fft_wrap_pw1pw2_140                487 13.2    0.084    0.092    1.404    1.469
 mp_sum_l                          7207 12.9    1.116    1.446    1.116    1.446
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.412    1.413
 wfi_extrapolate                     11  7.9    0.001    0.001    1.391    1.392
 cp_fm_redistribute_end              50 14.0    0.929    1.388    0.931    1.389
 cp_fm_diag_elpa_base                50 14.0    0.436    1.329    0.456    1.369
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.279    1.367
 grid_collocate_task_list           119  9.7    1.222    1.309    1.222    1.309
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.261    1.270
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.135    1.156
 rs_pw_transfer_RS2PW_140           130 11.5    0.112    0.140    0.958    1.137
 mp_waitany                        7280 13.7    0.956    1.130    0.956    1.130
 dbcsr_complete_redistribute        329 12.2    0.128    0.169    0.847    1.123
 cp_fm_upper_to_full                 72 13.5    0.807    1.120    0.807    1.120
 multiply_cannon_sync_h2d         27432 15.5    0.979    1.048    0.979    1.048
 make_images_data                  4572 15.5    0.045    0.049    0.879    1.034
 hybrid_alltoall_any               4725 16.4    0.061    0.150    0.774    0.971
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.943    0.948
 mp_alltoall_d11v                  2130 13.8    0.790    0.920    0.790    0.920
 acc_transpose_blocks_kernels     27432 16.5    0.270    0.278    0.879    0.905
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.618    0.888
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.804    0.870
 calculate_rho_core                  11  7.9    0.061    0.323    0.790    0.864
 mp_alltoall_z22v                  1201 16.6    0.790    0.850    0.790    0.850
 cp_fm_cholesky_invert               11 10.9    0.831    0.834    0.831    0.834
 mp_sum_d                          4123 12.0    0.657    0.830    0.657    0.830
 mp_alltoall_i22                    627 13.8    0.457    0.750    0.457    0.750
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.179000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.181818, yerr=2.166614
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             599.150592E+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    0.071    0.082   29.882   29.883
 qs_mol_dyn_low                       1  2.0    0.010    0.012   29.171   29.178
 qs_forces                           11  3.9    0.011    0.018   29.072   29.079
 qs_energies                         11  4.9    0.001    0.001   27.374   27.391
 scf_env_do_scf                      11  5.9    0.000    0.001   21.809   21.809
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   19.304   19.305
 velocity_verlet                     10  3.0    0.001    0.001   14.227   14.232
 dbcsr_multiply_generic            2286 12.5    0.093    0.095   13.292   13.372
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.702   11.730
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.701   11.730
 multiply_cannon                   2286 13.5    0.236    0.243   10.726   11.211
 ot_scf_mini                        108  9.5    0.002    0.002   11.028   11.057
 multiply_cannon_loop              2286 14.5    0.334    0.343    9.802    9.990
 multiply_cannon_multrec           9144 15.5    1.926    2.229    6.681    6.949
 ot_mini                            108 10.5    0.001    0.001    6.542    6.577
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.804    5.826
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.803    5.826
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.251    5.278
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.178    5.199
 dbcsr_mm_accdrv_process          12550 15.8    3.284    4.019    4.654    4.807
 init_scf_run                        11  5.9    0.000    0.001    4.071    4.071
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    4.071    4.071
 sum_up_and_integrate               119 10.3    0.037    0.041    3.557    3.563
 integrate_v_rspace                 119 11.3    0.002    0.003    3.520    3.525
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.220    3.227
 calculate_rho_elec                 119  8.7    0.059    0.061    3.219    3.227
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.904    2.905
 qs_ot_get_p                        119 10.4    0.001    0.001    2.693    2.732
 init_scf_loop                       11  6.9    0.000    0.000    2.484    2.486
 mp_waitall_1                    121218 16.5    1.921    2.486    1.921    2.486
 jit_kernel_multiply                 10 15.9    1.333    2.334    1.333    2.334
 make_m2s                          4572 13.5    0.035    0.036    1.787    1.970
 calculate_dm_sparse                119  9.5    0.000    0.000    1.921    1.939
 grid_integrate_task_list           119 12.3    1.842    1.934    1.842    1.934
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.910    1.927
 make_images                       4572 14.5    0.268    0.301    1.697    1.878
 rs_pw_transfer                     974 11.9    0.008    0.008    1.707    1.838
 prepare_preconditioner              11  7.9    0.000    0.000    1.761    1.766
 make_preconditioner                 11  8.9    0.000    0.000    1.761    1.766
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.739    1.742
 density_rs2pw                      119  9.7    0.003    0.004    1.644    1.739
 pw_transfer                       1439 11.6    0.064    0.065    1.726    1.733
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.706    1.707
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.648    1.676
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.635    1.641
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.540    1.541
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.480    1.493
 grid_collocate_task_list           119  9.7    1.272    1.363    1.272    1.363
 potential_pw2rs                    119 12.3    0.010    0.010    1.344    1.346
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.339    1.345
 fft_wrap_pw1pw2_140                487 13.2    0.082    0.085    1.326    1.334
 fft3d_ps                          1201 14.6    0.539    0.552    1.302    1.309
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.277    1.293
 ot_diis_step                       108 11.5    0.012    0.012    1.275    1.276
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.264    1.265
 cp_fm_redistribute_end              50 14.0    0.626    1.242    0.627    1.243
 cp_fm_diag_elpa_base                50 14.0    0.570    1.172    0.614    1.227
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.160    1.174
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.147    1.172
 apply_single                       119 13.6    0.000    0.000    1.146    1.172
 wfi_extrapolate                     11  7.9    0.001    0.001    1.122    1.123
 hybrid_alltoall_any               4725 16.4    0.062    0.175    0.796    1.083
 make_images_data                  4572 15.5    0.039    0.043    0.840    1.076
 acc_transpose_blocks              9144 15.5    0.039    0.040    0.963    0.983
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.867    0.919
 cp_fm_cholesky_invert               11 10.9    0.899    0.902    0.899    0.902
 mp_alltoall_d11v                  2130 13.8    0.788    0.898    0.788    0.898
 parallel_gemm_fm                    81  9.0    0.000    0.000    0.803    0.804
 parallel_gemm_fm_cosma              81 10.0    0.803    0.804    0.803    0.804
 multiply_cannon_sync_h2d          9144 15.5    0.701    0.774    0.701    0.774
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.747    0.750
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.361    0.749
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.701    0.748
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.734    0.742
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.120    0.717    0.736
 make_basis_sm                       11  9.8    0.001    0.001    0.731    0.732
 multiply_cannon_metrocomm1        9144 15.5    0.022    0.022    0.475    0.692
 mp_alltoall_z22v                  1201 16.6    0.637    0.669    0.637    0.669
 mp_allgather_i34                  2286 14.5    0.253    0.667    0.253    0.667
 jit_kernel_transpose                 5 15.6    0.600    0.620    0.600    0.620
 dbcsr_complete_redistribute        329 12.2    0.178    0.215    0.572    0.603
 mp_waitany                        5200 13.7    0.474    0.599    0.474    0.599
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.883000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.727273, yerr=5.344341
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             755.892224E+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    0.022    0.048   43.282   43.283
 qs_mol_dyn_low                       1  2.0    0.003    0.003   42.600   42.607
 qs_forces                           11  3.9    0.002    0.002   42.539   42.540
 qs_energies                         11  4.9    0.001    0.001   40.592   40.595
 scf_env_do_scf                      11  5.9    0.001    0.003   33.385   33.385
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   25.428   25.430
 velocity_verlet                     10  3.0    0.001    0.001   23.226   23.232
 dbcsr_multiply_generic            2286 12.5    0.101    0.102   19.021   19.282
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.408   16.497
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.408   16.496
 multiply_cannon                   2286 13.5    0.302    0.310   14.969   15.921
 ot_scf_mini                        108  9.5    0.002    0.002   15.321   15.413
 multiply_cannon_loop              2286 14.5    0.348    0.352   13.680   14.711
 multiply_cannon_multrec           9144 15.5    3.502    5.262    9.067    9.704
 ot_mini                            108 10.5    0.001    0.001    9.155    9.266
 init_scf_loop                       11  6.9    0.000    0.000    7.926    7.931
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.125    7.218
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.929    7.065
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    6.929    7.064
 dbcsr_mm_accdrv_process          12550 15.8    4.319    5.862    5.441    7.040
 prepare_preconditioner              11  7.9    0.000    0.000    6.982    6.994
 make_preconditioner                 11  8.9    0.000    0.000    6.982    6.994
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.528    6.868
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.263    6.386
 init_scf_run                        11  5.9    0.000    0.001    5.191    5.191
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    5.190    5.190
 cp_fm_upper_to_full                 72 14.2    3.161    4.553    3.161    4.553
 mp_waitall_1                     97218 16.6    3.304    4.121    3.304    4.121
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.754    3.766
 calculate_rho_elec                 119  8.7    0.118    0.121    3.754    3.766
 sum_up_and_integrate               119 10.3    0.064    0.066    3.746    3.752
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.723    3.724
 integrate_v_rspace                 119 11.3    0.003    0.003    3.681    3.689
 qs_ot_get_p                        119 10.4    0.001    0.001    3.367    3.500
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.635    3.052
 calculate_dm_sparse                119  9.5    0.000    0.000    3.008    3.031
 dbcsr_complete_redistribute        329 12.2    0.288    0.293    2.025    2.834
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    1.855    2.687
 make_m2s                          4572 13.5    0.038    0.039    2.428    2.603
 mp_alltoall_i22                    627 13.8    1.472    2.553    1.472    2.553
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.703    2.511
 make_images                       4572 14.5    0.350    0.383    2.306    2.480
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.179    2.417
 apply_single                       119 13.6    0.000    0.000    2.179    2.417
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.277    2.277
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.448    2.247
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    2.070    2.080
 qs_ot_p2m_diag                      50 11.0    0.043    0.043    2.076    2.078
 pw_transfer                       1439 11.6    0.066    0.067    2.048    2.052
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.963    2.046
 grid_integrate_task_list           119 12.3    2.027    2.041    2.027    2.041
 ot_diis_step                       108 11.5    0.014    0.014    2.002    2.002
 jit_kernel_multiply                 10 15.7    1.095    1.977    1.095    1.977
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.952    1.957
 density_rs2pw                      119  9.7    0.003    0.004    1.847    1.880
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.797    1.798
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.744    1.791
 mp_sum_l                          7207 12.9    1.100    1.784    1.100    1.784
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.750    1.752
 fft_wrap_pw1pw2_140                487 13.2    0.087    0.089    1.617    1.622
 fft3d_ps                          1201 14.6    0.565    0.575    1.588    1.592
 cp_fm_cholesky_invert               11 10.9    1.565    1.569    1.565    1.569
 rs_pw_transfer                     974 11.9    0.009    0.009    1.480    1.505
 grid_collocate_task_list           119  9.7    1.464    1.491    1.464    1.491
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.480    1.480
 cp_fm_diag_elpa_base                50 14.0    1.335    1.387    1.478    1.478
 hybrid_alltoall_any               4725 16.4    0.087    0.149    1.217    1.466
 wfi_extrapolate                     11  7.9    0.001    0.001    1.407    1.407
 make_images_data                  4572 15.5    0.042    0.045    1.161    1.376
 potential_pw2rs                    119 12.3    0.014    0.015    1.252    1.254
 acc_transpose_blocks              9144 15.5    0.038    0.039    1.176    1.240
 mp_alltoall_d11v                  2130 13.8    1.208    1.225    1.208    1.225
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.171    1.191
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.092    1.106
 copy_dbcsr_to_fm                   153 11.3    0.002    0.002    0.771    1.061
 multiply_cannon_sync_h2d          9144 15.5    1.032    1.038    1.032    1.038
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.985    1.023
 acc_transpose_blocks_kernels      9144 16.5    0.119    0.120    0.919    0.975
 qs_create_task_list                 11  7.9    0.001    0.001    0.943    0.956
 generate_qs_task_list               11  8.9    0.372    0.392    0.943    0.955
 mp_alltoall_z22v                  1201 16.6    0.888    0.908    0.888    0.908
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.878    0.891
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.283000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=705.727273, yerr=13.129363
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             501.583872E+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                1391902.
 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    0.034    0.063   84.132   84.142
 qs_mol_dyn_low                       1  2.0    0.005    0.019   83.558   83.568
 qs_forces                           11  3.9    0.002    0.002   83.462   83.463
 qs_energies                         11  4.9    0.001    0.006   80.675   80.684
 scf_env_do_scf                      11  5.9    0.000    0.001   71.190   71.193
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   65.617   65.617
 dbcsr_multiply_generic            2055 12.4    0.108    0.112   53.273   53.510
 qs_scf_new_mos                      99  7.5    0.000    0.001   48.770   48.903
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   48.769   48.902
 ot_scf_mini                         99  9.5    0.002    0.002   46.344   46.432
 multiply_cannon                   2055 13.4    0.179    0.187   43.508   44.419
 multiply_cannon_loop              2055 14.4    1.576    1.621   42.525   43.465
 velocity_verlet                     10  3.0    0.001    0.001   41.780   41.780
 ot_mini                             99 10.5    0.001    0.001   28.315   28.429
 qs_ot_get_derivative                99 11.5    0.001    0.001   21.474   21.583
 multiply_cannon_multrec          49320 15.4   12.093   12.737   17.624   18.322
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.341   14.492
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.013   14.341   14.491
 mp_waitall_1                    241148 16.1   12.073   13.657   12.073   13.657
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.611   12.753
 multiply_cannon_sync_h2d         49320 15.4    9.925   10.459    9.925   10.459
 qs_ot_get_p                        110 10.4    0.001    0.001    9.422    9.591
 multiply_cannon_metrocomm3       49320 15.4    0.081    0.085    7.127    8.595
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.421    8.010
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.271    7.752
 apply_single                       110 13.6    0.000    0.000    7.271    7.752
 init_scf_run                        11  5.9    0.000    0.001    7.345    7.345
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    7.344    7.345
 sum_up_and_integrate               110 10.3    0.036    0.043    6.947    6.959
 integrate_v_rspace                 110 11.3    0.002    0.003    6.911    6.931
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.822    6.888
 ot_diis_step                        99 11.5    0.005    0.006    6.531    6.531
 mp_sum_l                          6514 12.8    5.467    6.386    5.467    6.386
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.176    6.305
 calculate_rho_elec                 110  8.6    0.020    0.024    6.176    6.304
 qs_ot_p2m_diag                      48 11.0    0.012    0.018    6.136    6.174
 dbcsr_mm_accdrv_process          87628 16.1    2.098    2.200    5.411    5.857
 init_scf_loop                       11  6.9    0.000    0.000    5.545    5.545
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.085    5.085
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.588    4.589
 cp_fm_redistribute_end              48 14.0    3.992    4.561    3.995    4.563
 cp_fm_diag_elpa_base                48 14.0    0.561    4.494    0.565    4.519
 calculate_dm_sparse                110  9.5    0.001    0.001    4.044    4.144
 multiply_cannon_metrocomm1       49320 15.4    0.060    0.064    2.880    4.061
 make_m2s                          4110 13.4    0.061    0.065    3.925    4.044
 wfi_extrapolate                     11  7.9    0.001    0.001    3.989    3.989
 make_images                       4110 14.4    0.176    0.190    3.830    3.951
 rs_pw_transfer                     902 11.9    0.011    0.013    3.695    3.866
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    3.821    3.825
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.491    3.550
 prepare_preconditioner              11  7.9    0.000    0.000    3.400    3.418
 make_preconditioner                 11  8.9    0.000    0.000    3.400    3.418
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.347    3.404
 density_rs2pw                      110  9.6    0.004    0.004    3.207    3.389
 grid_integrate_task_list           110 12.3    3.244    3.382    3.244    3.382
 jit_kernel_multiply                 13 15.9    3.028    3.290    3.028    3.290
 calculate_first_density_matrix       1  7.0    0.002    0.015    3.269    3.277
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.191    3.229
 pw_transfer                       1331 11.6    0.054    0.064    2.797    2.861
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.710    2.778
 potential_pw2rs                    110 12.3    0.006    0.007    2.549    2.571
 mp_alltoall_d11v                  2046 13.8    2.155    2.569    2.155    2.569
 acc_transpose_blocks             49320 15.4    0.225    0.235    2.314    2.469
 fft_wrap_pw1pw2_140                451 13.1    0.169    0.188    2.284    2.355
 fft3d_ps                          1111 14.6    0.751    0.838    2.248    2.306
 grid_collocate_task_list           110  9.6    2.087    2.211    2.087    2.211
 mp_waitany                       14300 13.8    1.834    2.067    1.834    2.067
 mp_sum_d                          3879 11.9    1.466    2.003    1.466    2.003
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.893    1.921
 make_images_data                  4110 15.4    0.043    0.046    1.788    1.915
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.870    1.887
 hybrid_alltoall_any               4261 16.3    0.083    0.484    1.562    1.852
 cp_fm_cholesky_invert               11 10.9    1.829    1.834    1.829    1.834
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.142000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=2.790184
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             587.190272E+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                2661790.
 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    0.049    0.094   70.713   70.725
 qs_mol_dyn_low                       1  2.0    0.003    0.004   70.111   70.122
 qs_forces                           11  3.9    0.002    0.002   70.041   70.042
 qs_energies                         11  4.9    0.009    0.042   66.485   66.488
 scf_env_do_scf                      11  5.9    0.001    0.002   56.561   56.564
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.008   48.949   48.950
 dbcsr_multiply_generic            2055 12.4    0.115    0.120   39.143   39.346
 velocity_verlet                     10  3.0    0.001    0.001   36.043   36.045
 multiply_cannon                   2055 13.4    0.224    0.242   32.293   33.489
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.137   33.269
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.137   33.268
 multiply_cannon_loop              2055 14.4    0.934    0.959   30.991   31.864
 ot_scf_mini                         99  9.5    0.003    0.005   31.480   31.602
 ot_mini                             99 10.5    0.001    0.001   18.782   18.902
 multiply_cannon_multrec          24660 15.4    7.608    9.457   14.170   16.029
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.871   13.953
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.015   13.870   13.953
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.922   13.044
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.010   12.081
 mp_waitall_1                    186928 16.3    8.325   10.815    8.325   10.815
 multiply_cannon_sync_h2d         24660 15.4    6.998    8.229    6.998    8.229
 multiply_cannon_metrocomm3       24660 15.4    0.069    0.070    5.548    8.164
 init_scf_loop                       11  6.9    0.001    0.004    7.575    7.582
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.703    7.467
 apply_single                       110 13.6    0.000    0.001    6.703    7.467
 init_scf_run                        11  5.9    0.000    0.001    7.332    7.333
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    7.332    7.333
 sum_up_and_integrate               110 10.3    0.053    0.059    6.731    6.775
 integrate_v_rspace                 110 11.3    0.002    0.002    6.678    6.725
 dbcsr_mm_accdrv_process          52282 16.1    5.053    5.970    6.403    6.647
 qs_ot_get_p                        110 10.4    0.001    0.001    6.055    6.204
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.990    5.849
 ot_diis_step                        99 11.5    0.010    0.010    5.807    5.808
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.731    5.747
 calculate_rho_elec                 110  8.6    0.039    0.047    5.731    5.747
 prepare_preconditioner              11  7.9    0.000    0.000    5.552    5.570
 make_preconditioner                 11  8.9    0.000    0.001    5.552    5.570
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.099    5.247
 make_m2s                          4110 13.4    0.057    0.061    4.243    4.700
 make_images                       4110 14.4    0.399    0.442    4.134    4.586
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    4.172    4.174
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.134    4.157
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.752    3.775
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.697    3.698
 pw_transfer                       1331 11.6    0.066    0.071    3.518    3.689
 calculate_first_density_matrix       1  7.0    0.003    0.018    3.628    3.630
 wfi_extrapolate                     11  7.9    0.001    0.001    3.621    3.621
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.411    3.584
 grid_integrate_task_list           110 12.3    3.145    3.339    3.145    3.339
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.200    3.260
 rs_pw_transfer                     902 11.9    0.012    0.013    3.000    3.251
 density_rs2pw                      110  9.6    0.004    0.004    3.017    3.217
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.141    3.142
 cp_fm_redistribute_end              48 14.0    2.338    3.114    2.340    3.115
 fft_wrap_pw1pw2_140                451 13.1    0.201    0.218    2.919    3.091
 cp_fm_diag_elpa_base                48 14.0    0.741    3.005    0.772    3.090
 calculate_dm_sparse                110  9.5    0.001    0.001    3.058    3.084
 fft3d_ps                          1111 14.6    1.073    1.267    2.768    2.926
 make_images_data                  4110 15.4    0.047    0.051    2.416    2.873
 hybrid_alltoall_any               4261 16.3    0.102    0.445    2.135    2.778
 mp_sum_l                          6514 12.8    2.077    2.772    2.077    2.772
 potential_pw2rs                    110 12.3    0.008    0.009    2.596    2.645
 cp_fm_cholesky_invert               11 10.9    2.593    2.600    2.593    2.600
 grid_collocate_task_list           110  9.6    2.117    2.270    2.117    2.270
 mp_alltoall_d11v                  2046 13.8    1.842    2.270    1.842    2.270
 acc_transpose_blocks             24660 15.4    0.111    0.114    2.054    2.217
 jit_kernel_multiply                  9 16.4    1.001    2.191    1.001    2.191
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.028    2.040
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.024    2.025
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.956    1.980
 mp_allgather_i34                  2055 14.4    0.628    1.718    0.628    1.718
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.635    1.645
 multiply_cannon_metrocomm4       22605 15.4    0.076    0.080    0.788    1.609
 acc_transpose_blocks_kernels     24660 16.4    0.313    0.323    1.426    1.584
 mp_alltoall_z22v                  1111 16.6    1.441    1.542    1.441    1.542
 dbcsr_complete_redistribute        325 12.2    0.256    0.330    1.233    1.507
 mp_waitany                       10164 13.8    1.222    1.494    1.222    1.494
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.369    1.482
 mp_irecv_dv                      57340 16.2    0.663    1.446    0.663    1.446
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.725000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.090909, yerr=6.815151
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             662.126592E+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    0.051    0.100   62.599   62.606
 qs_mol_dyn_low                       1  2.0    0.011    0.022   61.419   61.429
 qs_forces                           11  3.9    0.009    0.015   61.344   61.351
 qs_energies                         11  4.9    0.002    0.009   58.191   58.197
 scf_env_do_scf                      11  5.9    0.001    0.001   49.084   49.085
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   40.427   40.427
 velocity_verlet                     10  3.0    0.001    0.001   32.595   32.596
 dbcsr_multiply_generic            2055 12.4    0.116    0.120   29.869   30.171
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.890   25.994
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.889   25.994
 ot_scf_mini                         99  9.5    0.003    0.003   24.638   24.758
 multiply_cannon                   2055 13.4    0.213    0.227   23.177   24.288
 multiply_cannon_loop              2055 14.4    0.621    0.633   21.948   23.066
 ot_mini                             99 10.5    0.001    0.001   14.517   14.643
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.195   12.365
 qs_ks_build_kohn_sham_matrix       110  9.3    0.015    0.026   12.194   12.365
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.759   10.913
 mp_waitall_1                    146766 16.3    7.885   10.899    7.885   10.899
 multiply_cannon_multrec          16440 15.4    3.755    4.625    9.784   10.738
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.948   10.074
 init_scf_loop                       11  6.9    0.001    0.002    8.621    8.622
 multiply_cannon_metrocomm3       16440 15.4    0.043    0.045    5.043    8.184
 prepare_preconditioner              11  7.9    0.000    0.000    6.830    6.850
 make_preconditioner                 11  8.9    0.000    0.001    6.830    6.850
 init_scf_run                        11  5.9    0.000    0.001    6.691    6.691
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    6.691    6.691
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.163    6.514
 sum_up_and_integrate               110 10.3    0.061    0.061    6.398    6.414
 integrate_v_rspace                 110 11.3    0.002    0.003    6.337    6.352
 dbcsr_mm_accdrv_process          34862 16.1    4.784    5.534    5.885    6.202
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.308    5.911
 apply_single                       110 13.6    0.000    0.000    5.307    5.910
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.552    5.564
 calculate_rho_elec                 110  8.6    0.058    0.058    5.551    5.564
 qs_ot_get_p                        110 10.4    0.001    0.001    5.254    5.408
 make_m2s                          4110 13.4    0.050    0.052    4.238    4.610
 ot_diis_step                        99 11.5    0.010    0.011    4.537    4.538
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.618    4.525
 make_images                       4110 14.4    0.392    0.507    4.123    4.496
 multiply_cannon_sync_h2d         16440 15.4    3.599    4.105    3.599    4.105
 calculate_first_density_matrix       1  7.0    0.010    0.076    3.652    3.654
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.645    3.649
 grid_integrate_task_list           110 12.3    3.199    3.465    3.199    3.465
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.306    3.307
 pw_transfer                       1331 11.6    0.065    0.071    3.193    3.200
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.170    3.171
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.087    3.095
 density_rs2pw                      110  9.6    0.004    0.004    2.793    3.027
 wfi_extrapolate                     11  7.9    0.001    0.001    2.950    2.950
 make_images_data                  4110 15.4    0.043    0.047    2.472    2.932
 hybrid_alltoall_any               4261 16.3    0.105    0.374    2.227    2.910
 rs_pw_transfer                     902 11.9    0.010    0.011    2.621    2.866
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.786    2.842
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.786    2.788
 cp_fm_redistribute_end              48 14.0    1.729    2.761    1.731    2.762
 cp_fm_diag_elpa_base                48 14.0    0.969    2.635    1.026    2.740
 cp_fm_cholesky_invert               11 10.9    2.699    2.705    2.699    2.705
 mp_sum_l                          6514 12.8    1.866    2.652    1.866    2.652
 calculate_dm_sparse                110  9.5    0.001    0.001    2.612    2.648
 fft_wrap_pw1pw2_140                451 13.1    0.210    0.214    2.632    2.640
 multiply_cannon_metrocomm4       14385 15.4    0.045    0.048    0.936    2.543
 jit_kernel_multiply                 12 16.3    0.714    2.524    0.714    2.524
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.373    2.445
 mp_irecv_dv                      48980 15.7    0.866    2.418    0.866    2.418
 fft3d_ps                          1111 14.6    1.065    1.077    2.402    2.415
 grid_collocate_task_list           110  9.6    2.180    2.295    2.180    2.295
 potential_pw2rs                    110 12.3    0.010    0.010    2.201    2.210
 mp_alltoall_d11v                  2046 13.8    1.863    2.168    1.863    2.168
 qs_energies_init_hamiltonians       11  5.9    0.002    0.008    1.976    1.979
 dbcsr_complete_redistribute        325 12.2    0.357    0.396    1.484    1.944
 cp_fm_upper_to_full                 70 13.6    1.399    1.860    1.399    1.860
 acc_transpose_blocks             16440 15.4    0.072    0.076    1.470    1.746
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.635    1.651
 mp_allgather_i34                  2055 14.4    0.552    1.634    0.552    1.634
 cp_fm_cholesky_decompose            22 10.9    1.600    1.623    1.600    1.623
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.542    1.553
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.026    1.471
 mp_sum_d                          3877 11.9    1.070    1.458    1.070    1.458
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.349    1.453
 mp_waitany                       17072 13.8    1.141    1.365    1.141    1.365
 dbcsr_dot_sd                      1091 11.9    0.302    0.308    1.033    1.346
 acc_transpose_blocks_kernels     16440 16.4    0.210    0.215    1.040    1.303
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.283    1.299
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.606000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.818182, yerr=9.703028
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             724.598784E+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    0.050    0.176   66.122   66.123
 qs_mol_dyn_low                       1  2.0    0.003    0.003   65.580   65.591
 qs_forces                           11  3.9    0.002    0.003   65.482   65.483
 qs_energies                         11  4.9    0.004    0.019   62.133   62.136
 scf_env_do_scf                      11  5.9    0.001    0.002   52.753   52.756
 scf_env_do_scf_inner_loop           99  6.5    0.015    0.055   40.974   40.975
 velocity_verlet                     10  3.0    0.001    0.001   36.667   36.670
 dbcsr_multiply_generic            2055 12.4    0.116    0.118   30.611   30.842
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.578   26.710
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.578   26.709
 ot_scf_mini                         99  9.5    0.003    0.004   24.940   25.047
 multiply_cannon                   2055 13.4    0.245    0.268   23.632   24.799
 multiply_cannon_loop              2055 14.4    0.893    0.916   22.208   22.845
 ot_mini                             99 10.5    0.001    0.001   14.370   14.503
 multiply_cannon_multrec          24660 15.4    4.216    6.891   13.081   14.266
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.882   11.978
 qs_ks_build_kohn_sham_matrix       110  9.3    0.015    0.027   11.881   11.977
 init_scf_loop                       11  6.9    0.002    0.006   11.738   11.739
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.523   10.606
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.222   10.336
 prepare_preconditioner              11  7.9    0.000    0.000    9.998   10.013
 make_preconditioner                 11  8.9    0.000    0.001    9.998   10.013
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.224    9.658
 dbcsr_mm_accdrv_process          52304 16.0    6.876    8.673    8.719    9.588
 mp_waitall_1                    126806 16.4    4.779    6.732    4.779    6.732
 init_scf_run                        11  5.9    0.000    0.002    6.488    6.488
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.487    6.488
 sum_up_and_integrate               110 10.3    0.068    0.071    6.296    6.310
 integrate_v_rspace                 110 11.3    0.002    0.005    6.228    6.242
 qs_ot_get_p                        110 10.4    0.001    0.001    5.548    5.702
 make_m2s                          4110 13.4    0.060    0.063    5.353    5.684
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.615    5.644
 calculate_rho_elec                 110  8.6    0.077    0.081    5.615    5.644
 make_images                       4110 14.4    0.575    0.696    5.212    5.540
 cp_fm_upper_to_full                 70 13.8    3.268    4.642    3.268    4.642
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.049    4.177
 apply_single                       110 13.6    0.000    0.000    4.049    4.177
 ot_diis_step                        99 11.5    0.011    0.011    4.113    4.113
 dbcsr_complete_redistribute        325 12.2    0.418    0.478    2.701    3.819
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.772    3.797
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.560    3.562
 calculate_first_density_matrix       1  7.0    0.008    0.033    3.461    3.463
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.382    3.455
 multiply_cannon_metrocomm3       24660 15.4    0.036    0.037    1.661    3.431
 grid_integrate_task_list           110 12.3    3.295    3.410    3.295    3.410
 multiply_cannon_sync_h2d         24660 15.4    3.188    3.336    3.188    3.336
 pw_transfer                       1331 11.6    0.065    0.071    3.253    3.278
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.164    3.274
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.254    3.254
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.173    3.204
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.148    3.176
 calculate_dm_sparse                110  9.5    0.001    0.001    3.053    3.082
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.010    3.074
 hybrid_alltoall_any               4261 16.3    0.120    0.456    2.313    3.053
 make_images_data                  4110 15.4    0.046    0.050    2.707    3.015
 density_rs2pw                      110  9.6    0.004    0.004    2.757    2.943
 wfi_extrapolate                     11  7.9    0.001    0.001    2.940    2.940
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.765    2.860
 cp_fm_cholesky_invert               11 10.9    2.823    2.832    2.823    2.832
 mp_alltoall_i22                    605 13.7    1.629    2.782    1.629    2.782
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.717    2.719
 fft_wrap_pw1pw2_140                451 13.1    0.202    0.213    2.674    2.704
 cp_fm_redistribute_end              48 14.0    1.351    2.689    1.352    2.690
 cp_fm_diag_elpa_base                48 14.0    1.256    2.560    1.334    2.671
 jit_kernel_multiply                 12 15.7    1.514    2.626    1.514    2.626
 rs_pw_transfer                     902 11.9    0.010    0.011    2.381    2.572
 fft3d_ps                          1111 14.6    1.064    1.096    2.451    2.471
 grid_collocate_task_list           110  9.6    2.224    2.386    2.224    2.386
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.369    2.370
 potential_pw2rs                    110 12.3    0.013    0.013    2.068    2.077
 acc_transpose_blocks             24660 15.4    0.104    0.106    1.892    2.034
 mp_alltoall_d11v                  2046 13.8    1.812    1.971    1.812    1.971
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.731    1.788
 cp_fm_cholesky_decompose            22 10.9    1.668    1.714    1.668    1.714
 mp_sum_l                          6514 12.8    1.007    1.701    1.007    1.701
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.601    1.701
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.651    1.669
 mp_allgather_i34                  2055 14.4    0.521    1.622    0.521    1.622
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.604    1.616
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.237    1.421
 multiply_cannon_metrocomm4       20550 15.4    0.058    0.062    0.847    1.392
 acc_transpose_blocks_kernels     24660 16.4    0.306    0.311    1.244    1.371
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.123000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.545455, yerr=7.679532
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             827.727872E+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    0.041    0.061   56.626   56.626
 qs_mol_dyn_low                       1  2.0    0.003    0.003   56.003   56.012
 qs_forces                           11  3.9    0.002    0.002   55.850   55.851
 qs_energies                         11  4.9    0.001    0.001   52.254   52.258
 scf_env_do_scf                      11  5.9    0.000    0.001   42.764   42.764
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   34.726   34.727
 velocity_verlet                     10  3.0    0.001    0.001   30.622   30.631
 dbcsr_multiply_generic            2055 12.4    0.107    0.110   23.866   23.976
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.644   20.700
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.644   20.699
 multiply_cannon                   2055 13.4    0.246    0.260   18.408   19.651
 ot_scf_mini                         99  9.5    0.002    0.002   19.400   19.447
 multiply_cannon_loop              2055 14.4    0.325    0.337   17.048   17.276
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.436   11.478
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.435   11.477
 ot_mini                             99 10.5    0.001    0.001   10.568   10.611
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.192   10.229
 multiply_cannon_multrec           8220 15.4    3.284    4.504    8.128    9.243
 init_scf_loop                       11  6.9    0.000    0.000    7.991    7.993
 mp_waitall_1                    106626 16.5    6.285    7.915    6.285    7.915
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.713    6.759
 init_scf_run                        11  5.9    0.000    0.001    6.401    6.402
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    6.401    6.401
 sum_up_and_integrate               110 10.3    0.080    0.081    6.135    6.152
 integrate_v_rspace                 110 11.3    0.003    0.003    6.055    6.072
 prepare_preconditioner              11  7.9    0.000    0.000    6.029    6.037
 make_preconditioner                 11  8.9    0.000    0.000    6.029    6.037
 dbcsr_mm_accdrv_process          17442 15.9    3.223    4.103    4.713    5.760
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.600    5.673
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.607    5.623
 calculate_rho_elec                 110  8.6    0.115    0.115    5.607    5.622
 qs_ot_get_p                        110 10.4    0.001    0.001    5.207    5.258
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    3.178    4.572
 make_m2s                          4110 13.4    0.039    0.041    4.182    4.473
 make_images                       4110 14.4    0.634    0.692    4.052    4.345
 ot_diis_step                        99 11.5    0.012    0.012    3.834    3.834
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.768    3.817
 apply_single                       110 13.6    0.000    0.000    3.767    3.817
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.634    3.635
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.572    3.575
 grid_integrate_task_list           110 12.3    3.360    3.501    3.360    3.501
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.272    3.272
 pw_transfer                       1331 11.6    0.065    0.070    3.257    3.266
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.150    3.163
 calculate_dm_sparse                110  9.5    0.001    0.001    3.027    3.053
 multiply_cannon_sync_h2d          8220 15.4    2.907    3.036    2.907    3.036
 cp_fm_cholesky_invert               11 10.9    2.915    2.918    2.915    2.918
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.862    2.863
 make_images_data                  4110 15.4    0.039    0.043    2.409    2.851
 density_rs2pw                      110  9.6    0.004    0.004    2.652    2.772
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.747    2.748
 cp_fm_redistribute_end              48 14.0    0.693    2.720    0.697    2.720
 fft_wrap_pw1pw2_140                451 13.1    0.213    0.217    2.695    2.704
 hybrid_alltoall_any               4261 16.3    0.200    0.865    2.331    2.703
 cp_fm_diag_elpa_base                48 14.0    1.840    2.537    2.016    2.692
 wfi_extrapolate                     11  7.9    0.001    0.001    2.682    2.682
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.643    2.643
 grid_collocate_task_list           110  9.6    2.329    2.541    2.329    2.541
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.445    2.461
 fft3d_ps                          1111 14.6    1.113    1.143    2.409    2.421
 rs_pw_transfer                     902 11.9    0.010    0.011    2.108    2.259
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.984    1.995
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    1.951    1.992
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.770    1.991
 jit_kernel_multiply                  9 15.9    1.184    1.941    1.184    1.941
 potential_pw2rs                    110 12.3    0.015    0.016    1.883    1.888
 mp_alltoall_d11v                  2046 13.8    1.652    1.865    1.652    1.865
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.770    1.794
 cp_fm_cholesky_decompose            22 10.9    1.668    1.684    1.668    1.684
 mp_allgather_i34                  2055 14.4    0.545    1.666    0.545    1.666
 dbcsr_complete_redistribute        325 12.2    0.594    0.640    1.512    1.605
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.485    1.597
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.574    1.579
 qs_create_task_list                 11  7.9    0.000    0.001    1.220    1.317
 generate_qs_task_list               11  8.9    0.378    0.446    1.220    1.317
 multiply_cannon_metrocomm4        6165 15.4    0.017    0.018    0.476    1.272
 mp_irecv_dv                      24056 15.7    0.452    1.230    0.452    1.230
 mp_waitany                        9240 13.8    1.036    1.202    1.036    1.202
 make_basis_sm                       11  9.8    0.020    0.023    1.172    1.174
 acc_transpose_blocks              8220 15.4    0.036    0.037    1.150    1.169
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.129    1.143
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.626000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=780.000000, yerr=8.090398
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               1.313718E+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    0.027    0.059   88.780   88.781
 qs_mol_dyn_low                       1  2.0    0.003    0.004   87.822   87.830
 qs_forces                           11  3.9    0.002    0.003   87.753   87.754
 qs_energies                         11  4.9    0.001    0.001   83.687   83.688
 scf_env_do_scf                      11  5.9    0.000    0.001   72.728   72.728
 velocity_verlet                     10  3.0    0.001    0.001   55.429   55.435
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   43.965   43.966
 dbcsr_multiply_generic            2055 12.4    0.121    0.124   30.110   30.187
 init_scf_loop                       11  6.9    0.000    0.000   28.685   28.688
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.466   27.526
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.465   27.525
 prepare_preconditioner              11  7.9    0.000    0.000   26.730   26.738
 make_preconditioner                 11  8.9    0.000    0.000   26.730   26.738
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.701   26.207
 ot_scf_mini                         99  9.5    0.002    0.002   25.683   25.725
 multiply_cannon                   2055 13.4    0.348    0.373   22.979   23.803
 multiply_cannon_loop              2055 14.4    0.345    0.348   21.170   21.585
 cp_fm_upper_to_full                 70 14.2   12.740   18.502   12.740   18.502
 ot_mini                             99 10.5    0.001    0.001   14.530   14.572
 rebuild_ks_matrix                  110  8.3    0.001    0.001   13.186   13.225
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.185   13.224
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.990   12.025
 dbcsr_complete_redistribute        325 12.2    1.018    1.042    7.648   10.942
 multiply_cannon_multrec           8220 15.4    4.439    4.625   10.104   10.389
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.954    9.996
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.606    9.901
 mp_waitall_1                     87304 16.6    8.288    9.303    8.288    9.303
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.014    9.287
 mp_alltoall_i22                    605 13.7    5.646    8.927    5.646    8.927
 sum_up_and_integrate               110 10.3    0.151    0.152    6.671    6.685
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.528    6.563
 calculate_rho_elec                 110  8.6    0.227    0.227    6.528    6.563
 init_scf_run                        11  5.9    0.027    0.217    6.540    6.540
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    6.513    6.540
 integrate_v_rspace                 110 11.3    0.003    0.003    6.520    6.533
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    5.258    6.015
 qs_ot_get_p                        110 10.4    0.001    0.001    5.929    5.980
 dbcsr_mm_accdrv_process          11614 15.7    3.639    4.107    5.523    5.908
 make_m2s                          4110 13.4    0.044    0.045    5.254    5.770
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.768    5.648
 apply_single                       110 13.6    0.000    0.000    4.767    5.648
 make_images                       4110 14.4    0.877    0.937    5.066    5.581
 cp_fm_cholesky_invert               11 10.9    5.380    5.385    5.380    5.385
 ot_diis_step                        99 11.5    0.015    0.015    4.548    4.548
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    4.358    4.366
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.590    4.118
 multiply_cannon_sync_h2d          8220 15.4    3.942    3.947    3.942    3.947
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.910    3.910
 pw_transfer                       1331 11.6    0.074    0.074    3.822    3.825
 grid_integrate_task_list           110 12.3    3.661    3.715    3.661    3.715
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    3.705    3.709
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.639    3.639
 hybrid_alltoall_any               4261 16.3    0.256    0.554    2.907    3.574
 make_images_data                  4110 15.4    0.042    0.045    2.850    3.512
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.473    3.477
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.293    3.293
 cp_fm_diag_elpa_base                48 14.0    2.762    2.960    3.291    3.291
 wfi_extrapolate                     11  7.9    0.001    0.001    3.267    3.267
 calculate_dm_sparse                110  9.5    0.001    0.001    3.200    3.226
 fft_wrap_pw1pw2_140                451 13.1    0.214    0.218    3.187    3.192
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.139    3.167
 density_rs2pw                      110  9.6    0.004    0.004    3.025    3.045
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.948    2.959
 fft3d_ps                          1111 14.6    1.269    1.275    2.918    2.921
 grid_collocate_task_list           110  9.6    2.630    2.653    2.630    2.653
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.429    2.456
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.170    2.244
 rs_pw_transfer                     902 11.9    0.010    0.011    2.166    2.219
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.096    2.177
 jit_kernel_multiply                 10 15.2    1.685    2.175    1.685    2.175
 mp_alltoall_d11v                  2046 13.8    2.074    2.121    2.074    2.121
 cp_fm_cholesky_decompose            22 10.9    2.088    2.100    2.088    2.100
 potential_pw2rs                    110 12.3    0.021    0.022    2.096    2.100
 qs_create_task_list                 11  7.9    0.000    0.000    1.900    1.945
 generate_qs_task_list               11  8.9    0.739    0.791    1.899    1.944
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.799    1.803
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.772    1.789
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.781000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1187.909091, yerr=47.227601
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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             632.057856E+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             4093                  56650.
 MP_Allreduce        11273                    784.
 MP_Sync               170
 MP_Alltoall          2226                3406736.
 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    0.547    0.752  206.431  206.436
 qs_mol_dyn_low                       1  2.0    0.005    0.010  204.789  204.919
 qs_forces                           11  3.9    0.005    0.007  204.693  204.695
 qs_energies                         11  4.9    0.001    0.001  199.182  199.204
 scf_env_do_scf                      11  5.9    0.001    0.001  181.130  181.134
 scf_env_do_scf_inner_loop          117  6.6    0.036    0.272  160.170  160.172
 dbcsr_multiply_generic            2507 12.6    0.178    0.182  124.409  125.126
 velocity_verlet                     10  3.0    0.001    0.001  122.028  122.030
 qs_scf_new_mos                     117  7.6    0.001    0.001  121.081  121.317
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  121.080  121.316
 ot_scf_mini                        117  9.6    0.003    0.003  114.522  114.709
 multiply_cannon                   2507 13.6    0.236    0.245  100.952  103.196
 multiply_cannon_loop              2507 14.6    2.147    2.216   98.748  100.925
 ot_mini                            117 10.6    0.001    0.001   65.874   66.129
 multiply_cannon_multrec          60168 15.6   32.975   35.231   41.564   43.222
 qs_ot_get_derivative               117 11.6    0.001    0.001   41.083   41.290
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.244   33.469
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.244   33.468
 mp_waitall_1                    291448 16.2   28.773   32.005   28.773   32.005
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.912   30.104
 multiply_cannon_sync_h2d         60168 15.6   27.281   28.523   27.281   28.523
 qs_ot_get_p                        128 10.4    0.001    0.001   26.990   27.324
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.348   25.100
 apply_single                       128 13.6    0.001    0.001   24.347   25.100
 ot_diis_step                       117 11.6    0.007    0.008   24.465   24.466
 init_scf_loop                       11  6.9    0.000    0.000   20.880   20.882
 qs_ot_p2m_diag                      83 11.4    0.077    0.091   20.128   20.201
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   18.897   19.059
 multiply_cannon_metrocomm3       60168 15.6    0.118    0.124   15.606   18.054
 cp_dbcsr_syevd                      83 12.4    0.004    0.005   17.579   17.580
 prepare_preconditioner              11  7.9    0.000    0.000   16.160   16.210
 make_preconditioner                 11  8.9    0.000    0.000   16.160   16.210
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.392   15.558
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   14.690   14.695
 cp_fm_redistribute_end              83 14.4   11.571   14.610   11.583   14.613
 cp_fm_diag_elpa_base                83 14.4    2.987   14.375    3.017   14.493
 make_m2s                          5014 13.6    0.104    0.112   13.931   14.262
 make_images                       5014 14.6    0.400    0.419   13.750   14.094
 sum_up_and_integrate               128 10.3    0.089    0.107   14.042   14.055
 integrate_v_rspace                 128 11.3    0.003    0.004   13.953   13.971
 init_scf_run                        11  5.9    0.000    0.002   13.316   13.317
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   13.316   13.316
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.967   13.080
 calculate_rho_elec                 128  8.7    0.044    0.063   12.966   13.079
 mp_sum_l                          7870 13.0    8.410    9.573    8.410    9.573
 cp_fm_cholesky_invert               11 10.9    9.261    9.269    9.261    9.269
 wfi_extrapolate                     11  7.9    0.001    0.001    9.026    9.026
 dbcsr_mm_accdrv_process         124484 16.2    3.326    3.471    8.156    8.721
 calculate_dm_sparse                128  9.5    0.001    0.001    8.554    8.686
 multiply_cannon_metrocomm1       60168 15.6    0.088    0.091    6.069    8.441
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.154    8.350
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.812    7.922
 make_images_data                  5014 15.6    0.067    0.072    6.881    7.881
 grid_integrate_task_list           128 12.3    7.109    7.549    7.109    7.549
 hybrid_alltoall_any               5200 16.5    0.293    2.253    6.045    7.251
 pw_transfer                       1547 11.6    0.075    0.106    6.937    7.221
 density_rs2pw                      128  9.7    0.006    0.007    6.521    7.053
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.013    6.732    6.992
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.003    6.795    6.806
 rs_pw_transfer                    1046 11.9    0.016    0.018    6.012    6.743
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.895    6.000
 fft_wrap_pw1pw2_140                523 13.2    0.444    0.510    5.747    5.924
 mp_alltoall_d11v                  2415 14.1    4.496    5.878    4.496    5.878
 fft3d_ps                          1291 14.7    2.092    2.560    5.529    5.723
 grid_collocate_task_list           128  9.7    4.727    5.064    4.727    5.064
 cp_fm_cholesky_decompose            22 10.9    4.698    4.713    4.698    4.713
 mp_sum_d                          4464 12.2    3.792    4.571    3.792    4.571
 potential_pw2rs                    128 12.3    0.009    0.010    4.516    4.543
 calculate_first_density_matrix       1  7.0    0.000    0.001    4.120    4.130
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.436000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.545455, yerr=7.487731
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528896499712       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks               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             825.520128E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834560144
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  57341.
 MP_Allreduce        11227                    947.
 MP_Sync               170
 MP_Alltoall          1969                6274936.
 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    0.085    0.149  194.545  194.593
 qs_mol_dyn_low                       1  2.0    0.004    0.011  193.707  193.722
 qs_forces                           11  3.9    0.004    0.013  193.608  193.610
 qs_energies                         11  4.9    0.013    0.033  186.780  186.806
 scf_env_do_scf                      11  5.9    0.001    0.002  169.007  169.017
 scf_env_do_scf_inner_loop          117  6.6    0.009    0.052  135.875  135.878
 velocity_verlet                     10  3.0    0.001    0.001  119.874  119.876
 dbcsr_multiply_generic            2507 12.6    0.188    0.194   99.634  100.782
 qs_scf_new_mos                     117  7.6    0.001    0.001   96.922   97.238
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   96.921   97.237
 ot_scf_mini                        117  9.6    0.004    0.005   92.118   92.518
 multiply_cannon                   2507 13.6    0.481    0.534   78.946   83.187
 multiply_cannon_loop              2507 14.6    1.258    1.307   75.698   78.480
 ot_mini                            117 10.6    0.001    0.001   51.099   51.445
 mp_waitall_1                    226760 16.4   25.125   38.386   25.125   38.386
 multiply_cannon_multrec          30084 15.6   22.196   26.445   32.752   37.461
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.005   33.470
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.020   33.004   33.469
 init_scf_loop                       11  6.9    0.017    0.035   33.039   33.041
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.711   30.137
 qs_ot_get_derivative               117 11.6    0.001    0.002   29.249   29.637
 prepare_preconditioner              11  7.9    0.000    0.000   28.564   28.622
 make_preconditioner                 11  8.9    0.000    0.002   28.564   28.622
 multiply_cannon_metrocomm3       30084 15.6    0.092    0.097   15.648   27.769
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.234   27.768
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.449   23.886
 apply_single                       128 13.6    0.001    0.001   22.449   23.886
 qs_ot_get_p                        128 10.4    0.001    0.002   22.694   23.125
 ot_diis_step                       117 11.6    0.014    0.015   21.685   21.687
 multiply_cannon_sync_h2d         30084 15.6   19.488   21.328   19.488   21.328
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   17.769   17.804
 cp_fm_cholesky_invert               11 10.9   16.694   16.707   16.694   16.707
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   16.618   16.619
 make_m2s                          5014 13.6    0.090    0.097   14.507   16.027
 make_images                       5014 14.6    1.155    1.347   14.296   15.818
 sum_up_and_integrate               128 10.3    0.116    0.134   14.475   14.519
 integrate_v_rspace                 128 11.3    0.003    0.003   14.358   14.409
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   13.480   13.490
 cp_fm_redistribute_end              83 14.4    7.840   13.415    7.852   13.417
 cp_fm_diag_elpa_base                83 14.4    5.326   12.958    5.546   13.319
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.101   13.130
 calculate_rho_elec                 128  8.7    0.087    0.105   13.100   13.129
 init_scf_run                        11  5.9    0.000    0.001   12.927   12.929
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   12.927   12.929
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.261   11.538
 make_images_data                  5014 15.6    0.064    0.073    8.830   10.667
 dbcsr_mm_accdrv_process          62242 16.2    4.867    6.051   10.017   10.589
 multiply_cannon_metrocomm4       27577 15.6    0.101    0.113    3.708   10.509
 mp_irecv_dv                      69486 16.3    3.511   10.113    3.511   10.113
 hybrid_alltoall_any               5200 16.5    0.344    1.517    7.466    9.929
 wfi_extrapolate                     11  7.9    0.001    0.001    8.370    8.370
 pw_transfer                       1547 11.6    0.085    0.105    7.899    7.965
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.675    7.741
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.528    7.730
 grid_integrate_task_list           128 12.3    7.178    7.557    7.178    7.557
 calculate_dm_sparse                128  9.5    0.002    0.004    7.310    7.444
 density_rs2pw                      128  9.7    0.006    0.006    6.813    7.306
 cp_fm_cholesky_decompose            22 10.9    6.934    7.024    6.934    7.024
 fft_wrap_pw1pw2_140                523 13.2    0.468    0.517    6.684    6.752
 mp_sum_l                          7870 13.0    4.473    6.613    4.473    6.613
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.325    6.334
 rs_pw_transfer                    1046 11.9    0.014    0.016    5.656    6.236
 fft3d_ps                          1291 14.7    2.770    2.908    6.055    6.094
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.457    5.572
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.316    5.380
 grid_collocate_task_list           128  9.7    4.909    5.289    4.909    5.289
 mp_allgather_i34                  2507 14.6    1.814    5.137    1.814    5.137
 mp_alltoall_d11v                  2415 14.1    4.586    5.021    4.586    5.021
 potential_pw2rs                    128 12.3    0.014    0.016    4.905    4.945
 calculate_first_density_matrix       1  7.0    0.001    0.003    4.384    4.392
 dbcsr_complete_redistribute        395 12.7    0.768    0.869    3.244    4.085
 mp_sum_d                          4455 12.2    2.685    4.006    2.685    4.006
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.593000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=786.636364, yerr=3.699453
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/17/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                      2.906045E+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               3951168       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1697.1
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             938.590208E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1033760
 MPI messages size (bytes):
  total size                         2.695213E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.607194E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              279168              36591108096
    131072 < size <=  4194304              654272             987691483136
   4194304 < size <= 16777216               65184             925172769472
  16777216 < size                           28448             745747251200
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4085                  57194.
 MP_Allreduce        11251                    986.
 MP_Sync               168
 MP_Alltoall          1700                9383497.
 MP_ISendRecv        15748                  75008.
 MP_Wait             29528
 MP_comm_split          82
 MP_ISend            11660                 275234.
 MP_IRecv            11660                 275234.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.036  177.241  177.244
 qs_mol_dyn_low                       1  2.0    0.003    0.003  176.609  176.623
 qs_forces                           11  3.9    0.003    0.003  176.509  176.514
 qs_energies                         11  4.9    0.001    0.005  170.023  170.032
 scf_env_do_scf                      11  5.9    0.001    0.001  153.331  153.333
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  118.078  118.080
 velocity_verlet                     10  3.0    0.001    0.001  111.682  111.685
 dbcsr_multiply_generic            2485 12.5    0.182    0.186   82.411   83.539
 qs_scf_new_mos                     116  7.6    0.001    0.001   81.877   82.180
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   81.876   82.179
 ot_scf_mini                        116  9.6    0.003    0.004   77.778   78.136
 multiply_cannon                   2485 13.5    0.497    0.522   62.838   67.120
 multiply_cannon_loop              2485 14.5    0.855    0.889   59.684   62.337
 ot_mini                            116 10.6    0.001    0.001   42.882   43.244
 init_scf_loop                       11  6.9    0.000    0.000   35.151   35.152
 mp_waitall_1                    176908 16.5   25.219   34.588   25.219   34.588
 prepare_preconditioner              11  7.9    0.000    0.000   31.142   31.193
 make_preconditioner                 11  8.9    0.000    0.000   31.142   31.193
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.796   30.252
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.017   29.795   30.251
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.619   30.173
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.895   27.311
 multiply_cannon_multrec          19880 15.5   13.420   16.343   23.031   25.776
 multiply_cannon_metrocomm3       19880 15.5    0.060    0.064   15.122   24.582
 qs_ot_get_derivative               116 11.6    0.001    0.002   23.386   23.759
 qs_ot_get_p                        127 10.4    0.001    0.001   20.386   20.789
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.726   20.697
 apply_single                       127 13.6    0.001    0.001   19.725   20.697
 ot_diis_step                       116 11.6    0.018    0.018   19.388   19.389
 qs_ot_p2m_diag                      82 11.4    0.262    0.269   16.182   16.188
 multiply_cannon_sync_h2d         19880 15.5   14.209   15.834   14.209   15.834
 make_m2s                          4970 13.5    0.081    0.087   14.578   15.700
 make_images                       4970 14.5    1.164    1.268   14.346   15.461
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   15.196   15.197
 cp_fm_cholesky_invert               11 10.9   14.424   14.432   14.424   14.432
 sum_up_and_integrate               127 10.3    0.131    0.144   13.983   14.007
 integrate_v_rspace                 127 11.3    0.003    0.004   13.852   13.879
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.954   12.994
 calculate_rho_elec                 127  8.7    0.131    0.145   12.954   12.993
 cp_fm_diag_elpa                     82 13.4    0.000    0.001   12.086   12.088
 cp_fm_redistribute_end              82 14.4    4.540   12.026    4.553   12.028
 cp_fm_diag_elpa_base                82 14.4    7.046   11.474    7.454   11.939
 init_scf_run                        11  5.9    0.000    0.001   11.631   11.631
 scf_env_initial_rho_setup           11  6.9    0.002    0.016   11.631   11.631
 make_images_data                  4970 15.5    0.060    0.066    8.996   10.486
 hybrid_alltoall_any               5155 16.4    0.427    1.940    7.752    9.818
 dbcsr_mm_accdrv_process          41158 16.2    4.987    6.097    9.067    9.422
 multiply_cannon_metrocomm4       17395 15.5    0.060    0.070    3.390    9.098
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    8.769    9.024
 mp_irecv_dv                      49801 16.2    3.269    8.860    3.269    8.860
 pw_transfer                       1535 11.6    0.084    0.102    7.723    7.825
 grid_integrate_task_list           127 12.3    7.282    7.678    7.282    7.678
 cp_fm_upper_to_full                104 14.5    5.880    7.642    5.880    7.642
 fft_wrap_pw1pw2                   1281 12.7    0.009    0.010    7.502    7.609
 wfi_extrapolate                     11  7.9    0.001    0.001    7.391    7.391
 cp_fm_cholesky_decompose            22 10.9    7.275    7.304    7.275    7.304
 dbcsr_complete_redistribute        393 12.7    1.169    1.195    5.137    7.046
 density_rs2pw                      127  9.7    0.005    0.006    6.425    6.773
 fft_wrap_pw1pw2_140                519 13.2    0.474    0.527    6.594    6.713
 calculate_dm_sparse                127  9.5    0.002    0.011    6.282    6.456
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.017    6.029
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    3.944    5.852
 fft3d_ps                          1281 14.7    2.673    2.884    5.784    5.849
 grid_collocate_task_list           127  9.7    5.043    5.496    5.043    5.496
 rs_pw_transfer                    1038 11.9    0.013    0.014    4.988    5.398
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.596    5.318
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.102    5.220
 mp_alltoall_d11v                  2401 14.1    4.252    4.700    4.252    4.700
 mp_allgather_i34                  2485 14.5    1.686    4.697    1.686    4.697
 mp_sum_l                          7804 13.0    3.185    4.559    3.185    4.559
 potential_pw2rs                    127 12.3    0.020    0.022    4.433    4.448
 mp_alltoall_i22                    712 14.1    2.487    4.443    2.487    4.443
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.503    4.292
 calculate_first_density_matrix       1  7.0    0.050    0.400    4.061    4.067
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.963    4.013
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.804    3.805
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.244000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=890.636364, yerr=10.645295
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               1.149014E+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             4083                  57219.
 MP_Allreduce        11246                   1068.
 MP_Sync               168
 MP_Alltoall          1700               12496371.
 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    0.073    0.120  186.814  186.818
 qs_mol_dyn_low                       1  2.0    0.003    0.003  186.034  186.047
 qs_forces                           11  3.9    0.003    0.003  185.925  185.934
 qs_energies                         11  4.9    0.011    0.077  178.870  178.901
 scf_env_do_scf                      11  5.9    0.003    0.040  161.678  161.690
 velocity_verlet                     10  3.0    0.001    0.001  122.661  122.663
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.016  115.300  115.301
 qs_scf_new_mos                     116  7.6    0.001    0.001   80.171   80.471
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   80.171   80.470
 dbcsr_multiply_generic            2485 12.5    0.189    0.193   79.377   80.069
 ot_scf_mini                        116  9.6    0.004    0.004   75.699   76.055
 multiply_cannon                   2485 13.5    0.558    0.606   54.996   57.854
 multiply_cannon_loop              2485 14.5    1.183    1.213   51.115   52.853
 init_scf_loop                       11  6.9    0.001    0.003   46.214   46.218
 ot_mini                            116 10.6    0.001    0.001   42.245   42.570
 prepare_preconditioner              11  7.9    0.000    0.000   42.132   42.158
 make_preconditioner                 11  8.9    0.000    0.001   42.132   42.158
 make_full_inverse_cholesky          11  9.9    0.000    0.000   35.843   40.807
 multiply_cannon_multrec          29820 15.5   14.108   19.522   26.371   31.131
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.773   29.074
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.019   28.772   29.074
 mp_waitall_1                    152434 16.5   17.413   27.263   17.413   27.263
 qs_ks_update_qs_env                127  7.6    0.001    0.001   25.993   26.268
 qs_ot_get_derivative               116 11.6    0.001    0.002   22.730   23.082
 make_m2s                          4970 13.5    0.095    0.097   20.093   21.227
 make_images                       4970 14.5    1.946    2.260   19.792   20.926
 qs_ot_get_p                        127 10.4    0.001    0.001   19.797   20.121
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   18.902   19.409
 apply_single                       127 13.6    0.001    0.001   18.902   19.408
 ot_diis_step                       116 11.6    0.017    0.019   19.385   19.387
 cp_fm_upper_to_full                104 14.7   10.986   16.260   10.986   16.260
 cp_fm_cholesky_invert               11 10.9   16.161   16.170   16.161   16.170
 qs_ot_p2m_diag                      82 11.4    0.340    0.385   15.702   15.754
 multiply_cannon_metrocomm3       29820 15.5    0.047    0.050    6.359   15.089
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   14.433   14.435
 sum_up_and_integrate               127 10.3    0.139    0.150   13.945   13.970
 integrate_v_rspace                 127 11.3    0.003    0.003   13.806   13.836
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.956   12.991
 calculate_rho_elec                 127  8.7    0.173    0.189   12.955   12.990
 make_images_data                  4970 15.5    0.063    0.067   10.843   12.850
 dbcsr_complete_redistribute        393 12.7    1.500    1.623    8.876   12.598
 dbcsr_mm_accdrv_process          61748 16.2    7.415    8.596   11.843   12.369
 multiply_cannon_sync_h2d         29820 15.5   11.605   12.363   11.605   12.363
 hybrid_alltoall_any               5155 16.4    0.522    2.204    9.718   11.401
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   11.387   11.390
 cp_fm_redistribute_end              82 14.4    1.940   11.315    1.955   11.319
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    7.499   11.215
 cp_fm_diag_elpa_base                82 14.4    8.760   10.725    9.331   11.206
 init_scf_run                        11  5.9    0.001    0.007   11.158   11.159
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.157   11.159
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.266    9.865
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.268    9.533
 mp_alltoall_i22                    712 14.1    5.575    9.211    5.575    9.211
 grid_integrate_task_list           127 12.3    7.464    7.884    7.464    7.884
 pw_transfer                       1535 11.6    0.084    0.099    7.768    7.839
 cp_fm_cholesky_decompose            22 10.9    7.630    7.740    7.630    7.740
 fft_wrap_pw1pw2                   1281 12.7    0.009    0.010    7.544    7.621
 wfi_extrapolate                     11  7.9    0.001    0.001    7.618    7.619
 multiply_cannon_metrocomm4       24850 15.5    0.076    0.086    2.729    7.173
 mp_irecv_dv                      75445 16.2    2.585    6.901    2.585    6.901
 fft_wrap_pw1pw2_140                519 13.2    0.478    0.486    6.678    6.776
 density_rs2pw                      127  9.7    0.005    0.006    6.165    6.647
 calculate_dm_sparse                127  9.5    0.001    0.001    6.229    6.314
 fft3d_ps                          1281 14.7    2.777    2.864    5.791    5.866
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.720    5.772
 grid_collocate_task_list           127  9.7    5.161    5.508    5.161    5.508
 mp_alltoall_d11v                  2401 14.1    4.752    5.395    4.752    5.395
 rs_pw_transfer                    1038 11.9    0.013    0.014    4.534    5.013
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.638    4.714
 qs_energies_init_hamiltonians       11  5.9    0.006    0.020    4.471    4.473
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.379    4.468
 potential_pw2rs                    127 12.3    0.022    0.022    4.203    4.218
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.130    4.195
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.818000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1078.363636, yerr=21.968046
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.909858E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks               1976192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3444.2
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.511834E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242592
 MPI messages size (bytes):
  total size                         1.341705E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.530704E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              114816              60196651008
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726591885696
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9003                     51.
 MP_Alltoall          9708                 795382.
 MP_ISend            40388                2101966.
 MP_IRecv            40388                2101070.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4030                  57813.
 MP_Allreduce        11072                   1172.
 MP_Sync                87
 MP_Alltoall          1724               18848449.
 MP_ISendRecv         7740                 122880.
 MP_Wait             20114
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.048    0.055  174.508  174.509
 qs_mol_dyn_low                       1  2.0    0.003    0.003  173.913  173.925
 qs_forces                           11  3.9    0.003    0.003  173.815  173.819
 qs_energies                         11  4.9    0.001    0.001  166.583  166.592
 scf_env_do_scf                      11  5.9    0.002    0.030  148.205  148.217
 velocity_verlet                     10  3.0    0.001    0.001  112.803  112.807
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  112.634  112.635
 qs_scf_new_mos                     118  7.6    0.001    0.001   76.580   76.708
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   76.580   76.707
 dbcsr_multiply_generic            2527 12.6    0.186    0.192   75.927   76.407
 ot_scf_mini                        118  9.6    0.004    0.004   72.117   72.195
 multiply_cannon                   2527 13.6    0.587    0.613   55.871   60.412
 multiply_cannon_loop              2527 14.6    0.455    0.465   51.156   52.013
 ot_mini                            118 10.6    0.001    0.001   40.259   40.332
 init_scf_loop                       11  6.9    0.000    0.000   35.388   35.389
 mp_waitall_1                    130650 16.6   26.544   34.116   26.544   34.116
 prepare_preconditioner              11  7.9    0.000    0.000   31.509   31.548
 make_preconditioner                 11  8.9    0.000    0.000   31.509   31.548
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.298   29.563
 rebuild_ks_matrix                  129  8.3    0.001    0.001   28.772   28.858
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   28.772   28.857
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.353   26.429
 multiply_cannon_multrec          10108 15.6   10.482   14.628   18.604   21.379
 qs_ot_get_derivative               118 11.6    0.001    0.002   20.107   20.177
 ot_diis_step                       118 11.6    0.020    0.021   20.085   20.086
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.615   19.901
 apply_single                       129 13.6    0.001    0.001   19.615   19.901
 multiply_cannon_metrocomm3       10108 15.6    0.024    0.025   12.385   19.609
 qs_ot_get_p                        129 10.4    0.001    0.001   18.796   18.907
 make_m2s                          5054 13.6    0.068    0.072   16.439   18.520
 make_images                       5054 14.6    2.322    2.697   16.129   18.213
 cp_fm_cholesky_invert               11 10.9   17.869   17.875   17.869   17.875
 qs_ot_p2m_diag                      83 11.4    0.496    0.501   14.972   14.988
 sum_up_and_integrate               129 10.3    0.183    0.193   14.168   14.222
 integrate_v_rspace                 129 11.3    0.003    0.004   13.985   14.049
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   13.820   13.822
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.334   13.372
 calculate_rho_elec                 129  8.7    0.260    0.271   13.333   13.371
 make_images_data                  5054 15.6    0.053    0.061   10.055   12.430
 hybrid_alltoall_any               5240 16.5    0.824    3.858    9.770   12.267
 multiply_cannon_sync_h2d         10108 15.6   11.749   12.201   11.749   12.201
 init_scf_run                        11  5.9    0.000    0.001   11.606   11.606
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.605   11.606
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   10.787   10.789
 cp_fm_diag_elpa_base                83 14.4   10.520   10.608   10.772   10.773
 dbcsr_mm_accdrv_process          20926 16.1    2.749    3.735    7.750    8.502
 grid_integrate_task_list           129 12.3    7.887    8.165    7.887    8.165
 multiply_cannon_metrocomm1       10108 15.6    0.028    0.029    4.552    8.109
 cp_fm_cholesky_decompose            22 10.9    7.911    8.016    7.911    8.016
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    7.940    7.983
 pw_transfer                       1559 11.6    0.084    0.091    7.916    7.947
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.010    7.694    7.721
 mp_allgather_i34                  2527 14.6    2.905    7.532    2.905    7.532
 wfi_extrapolate                     11  7.9    0.001    0.001    7.316    7.316
 calculate_dm_sparse                129  9.5    0.001    0.001    6.889    6.958
 fft_wrap_pw1pw2_140                527 13.2    0.505    0.525    6.754    6.789
 density_rs2pw                      129  9.7    0.005    0.006    6.074    6.280
 fft3d_ps                          1301 14.7    2.745    2.817    5.845    5.880
 dbcsr_complete_redistribute        395 12.7    2.113    2.240    5.380    5.769
 grid_collocate_task_list           129  9.7    5.544    5.765    5.544    5.765
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.274    5.279
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    5.219    5.220
 mp_alltoall_d11v                  2423 14.1    4.800    5.146    4.800    5.146
 rs_pw_transfer                    1054 12.0    0.013    0.013    4.168    4.404
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.181    4.201
 potential_pw2rs                    129 12.3    0.027    0.028    4.156    4.173
 calculate_first_density_matrix       1  7.0    0.000    0.000    4.094    4.097
 multiply_cannon_metrocomm4        7581 15.6    0.023    0.026    1.871    3.933
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.532    3.866
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.554    3.860
 mp_irecv_dv                      29086 15.9    1.835    3.856    1.835    3.856
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.712    3.743
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    3.665    3.711
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.588    3.671
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.509000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1409.454545, yerr=39.199637
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_performance_tests/20/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                     11.696233E+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               1964048       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3439.8
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               2.964177E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  100280
 MPI messages size (bytes):
  total size                         1.136195E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.330227E+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               45208              35089547264
   4194304 < size <= 16777216               44352             379752284160
  16777216 < size                           10104             721350092304
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  59285.
 MP_Allreduce        10977                   1514.
 MP_Sync                87
 MP_Alltoall          1712               36974159.
 MP_ISendRecv         3584                 218624.
 MP_Wait             11594
 MP_ISend             6408                1080322.
 MP_IRecv             6408                1080322.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                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  290.938  290.939
 qs_mol_dyn_low                       1  2.0    0.003    0.004  290.251  290.263
 qs_forces                           11  3.9    0.003    0.004  290.158  290.161
 qs_energies                         11  4.9    0.001    0.001  281.529  281.540
 scf_env_do_scf                      11  5.9    0.001    0.004  258.715  258.733
 velocity_verlet                     10  3.0    0.001    0.001  208.091  208.099
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  134.604  134.606
 init_scf_loop                       11  6.9    0.000    0.000  123.854  123.860
 prepare_preconditioner              11  7.9    0.000    0.000  119.120  119.153
 make_preconditioner                 11  8.9    0.000    0.000  119.120  119.153
 make_full_inverse_cholesky          11  9.9    0.000    0.000   95.218  116.250
 qs_scf_new_mos                     117  7.6    0.001    0.001   92.635   92.765
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   92.634   92.764
 ot_scf_mini                        117  9.6    0.004    0.004   87.832   87.891
 dbcsr_multiply_generic            2507 12.6    0.216    0.224   85.255   85.632
 cp_fm_upper_to_full                105 14.8   52.411   75.233   52.411   75.233
 multiply_cannon                   2507 13.6    0.701    0.774   60.899   61.409
 multiply_cannon_loop              2507 14.6    0.474    0.485   57.209   58.382
 ot_mini                            117 10.6    0.001    0.001   45.390   45.449
 dbcsr_complete_redistribute        395 12.7    3.987    4.026   29.550   42.256
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   26.169   38.860
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   23.857   36.448
 mp_alltoall_i22                    716 14.1   21.691   34.571   21.691   34.571
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.547   33.592
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.018   33.546   33.591
 cp_fm_cholesky_invert               11 10.9   33.529   33.535   33.529   33.535
 mp_waitall_1                    105466 16.7   29.108   32.817   29.108   32.817
 qs_ks_update_qs_env                128  7.6    0.001    0.001   31.303   31.347
 qs_ot_get_p                        128 10.4    0.001    0.001   26.836   26.890
 qs_ot_get_derivative               117 11.6    0.002    0.002   25.086   25.143
 qs_ot_p2m_diag                      83 11.4    0.878    0.883   22.774   22.806
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   21.036   21.039
 multiply_cannon_metrocomm3       10028 15.6    0.024    0.025   19.721   21.013
 make_m2s                          5014 13.6    0.076    0.079   19.723   20.680
 ot_diis_step                       117 11.6    0.022    0.023   20.273   20.273
 make_images                       5014 14.6    3.786    4.016   19.244   20.204
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.512   19.715
 apply_single                       128 13.6    0.001    0.001   19.511   19.715
 multiply_cannon_multrec          10028 15.6   10.547   12.439   18.852   19.356
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   17.819   17.820
 cp_fm_diag_elpa_base                83 14.4   13.499   15.053   17.814   17.814
 sum_up_and_integrate               128 10.3    0.322    0.323   15.692   15.790
 multiply_cannon_sync_h2d         10028 15.6   15.648   15.660   15.648   15.660
 integrate_v_rspace                 128 11.3    0.004    0.004   15.370   15.468
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.949   14.968
 calculate_rho_elec                 128  8.7    0.482    0.483   14.949   14.968
 init_scf_run                        11  5.9    0.000    0.001   12.871   12.871
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   12.870   12.871
 make_images_data                  5014 15.6    0.060    0.063   10.462   12.278
 hybrid_alltoall_any               5200 16.5    1.300    3.024   10.534   12.229
 dbcsr_mm_accdrv_process          20762 16.1    3.870    5.612    8.069   10.055
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.489    9.541
 cp_fm_cholesky_decompose            22 10.9    8.988    9.029    8.988    9.029
 grid_integrate_task_list           128 12.3    8.537    8.731    8.537    8.731
 wfi_extrapolate                     11  7.9    0.001    0.001    8.675    8.675
 pw_transfer                       1547 11.6    0.090    0.091    8.338    8.346
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.011    8.104    8.112
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    7.942    7.943
 calculate_dm_sparse                128  9.5    0.001    0.001    7.492    7.594
 fft_wrap_pw1pw2_140                523 13.2    0.540    0.542    7.185    7.203
 mp_alltoall_d11v                  2415 14.1    6.903    7.051    6.903    7.051
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.517    6.621
 grid_collocate_task_list           128  9.7    6.336    6.389    6.336    6.389
 fft3d_ps                          1291 14.7    2.763    2.785    6.146    6.159
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.039    6.158
 density_rs2pw                      128  9.7    0.005    0.005    6.013    6.052
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.939000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2636.363636, yerr=170.695515
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               1.261474E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3059                   6274.
 MP_Sync                 4
 MP_Alltoall            54
 MP_ISendRecv          570                  19200.
 MP_Wait              1302
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.029    0.073   85.695   85.697
 qs_energies                          1  2.0    0.000    0.000   85.062   85.073
 ls_scf                               1  3.0    0.038    0.304   84.147   84.157
 dbcsr_multiply_generic             111  6.7    0.015    0.015   73.157   73.363
 multiply_cannon                    111  7.7    0.018    0.021   55.947   57.049
 multiply_cannon_loop               111  8.7    0.212    0.227   52.531   53.790
 ls_scf_main                          1  4.0    0.009    0.092   52.453   52.454
 density_matrix_trs4                  2  5.0    0.002    0.003   46.949   47.048
 ls_scf_init_scf                      1  4.0    0.001    0.003   28.328   28.329
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   27.214   27.279
 mp_waitall_1                     11316 10.9   22.740   25.770   22.740   25.770
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   25.088   25.109
 multiply_cannon_multrec           2664  9.7    8.167    8.940   15.488   17.303
 multiply_cannon_sync_h2d          2664  9.7   13.573   14.773   13.573   14.773
 make_m2s                           222  7.7    0.008    0.011   13.207   13.687
 make_images                        222  8.7    0.099    0.109   13.185   13.667
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.010    9.789   12.710
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.483    9.233
 make_images_data                   222  9.7    0.004    0.005    7.788    8.388
 hybrid_alltoall_any                227 10.6    0.216    1.845    6.676    8.148
 dbcsr_mm_accdrv_process           4760 10.4    0.516    0.630    6.939    7.936
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.208    7.102    6.208    7.102
 calculate_norms                   4752  9.8    5.542    6.237    5.542    6.237
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.369    5.540
 mp_sum_l                           807  5.4    3.496    4.757    3.496    4.757
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.016    2.047    3.972
 mp_irecv_dv                       6231 10.9    2.029    3.936    2.029    3.936
 make_images_sizes                  222  9.7    0.000    0.000    0.736    3.556
 mp_alltoall_i44                    222 10.7    0.736    3.555    0.736    3.555
 ls_scf_post                          1  4.0    0.000    0.001    3.328    3.375
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.353    3.362
 arnoldi_extremal                     4  6.8    0.000    0.000    3.212    3.241
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.212    3.241
 ls_scf_store_result                  1  5.0    0.000    0.000    3.145    3.221
 build_subspace                      16  8.4    0.009    0.012    3.111    3.113
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.329    2.800
 dbcsr_merge_single_wm              555 10.7    0.455    0.580    2.321    2.791
 make_images_pack                   222  9.7    2.208    2.629    2.210    2.631
 dbcsr_matrix_vector_mult           304  9.0    0.003    0.010    2.311    2.554
 dbcsr_sort_data                    658 11.4    2.125    2.529    2.125    2.529
 dbcsr_matrix_vector_mult_local     304 10.0    2.068    2.461    2.070    2.463
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.221    2.295
 buffer_matrices_ensure_size        222  8.7    1.745    2.111    1.745    2.111
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.784    1.787
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.774    1.777
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.005    1.774    1.777
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.697000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               2.108568E+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    0.044    0.064   91.660   91.662
 qs_energies                          1  2.0    0.002    0.011   90.996   91.020
 ls_scf                               1  3.0    0.000    0.002   89.680   89.700
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.122   75.509
 multiply_cannon                    111  7.7    0.034    0.058   53.226   56.607
 ls_scf_main                          1  4.0    0.000    0.001   54.659   54.666
 multiply_cannon_loop               111  8.7    0.117    0.122   49.940   53.063
 density_matrix_trs4                  2  5.0    0.007    0.031   49.019   49.170
 ls_scf_init_scf                      1  4.0    0.000    0.002   31.487   31.492
 ls_scf_init_matrix_S                 1  5.0    0.002    0.005   30.145   30.264
 mp_waitall_1                      9246 10.9   21.210   29.977   21.210   29.977
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.681   27.697
 multiply_cannon_multrec           1332  9.7   13.084   16.702   22.300   27.014
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.718   20.602
 make_m2s                           222  7.7    0.006    0.007   15.331   15.924
 make_images                        222  8.7    1.569    1.961   15.301   15.896
 dbcsr_mm_accdrv_process           4041 10.4    0.287    0.490    8.819   10.384
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.389    9.894    8.389    9.894
 make_images_data                   222  9.7    0.004    0.004    8.841    9.705
 hybrid_alltoall_any                227 10.6    0.520    2.476    8.298    9.345
 mp_sum_l                           807  5.4    5.276    8.445    5.276    8.445
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.233    7.958
 mp_irecv_dv                       3311 11.0    3.213    7.905    3.213    7.905
 calculate_norms                   2376  9.8    6.020    6.790    6.020    6.790
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.036    6.632
 multiply_cannon_sync_h2d          1332  9.7    4.801    6.154    4.801    6.154
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.051    5.262
 arnoldi_extremal                     4  6.8    0.000    0.000    5.087    5.130
 arnoldi_normal_ev                    4  7.8    0.048    0.381    5.087    5.130
 build_subspace                      16  8.4    0.014    0.021    4.389    4.393
 ls_scf_post                          1  4.0    0.005    0.020    3.533    3.553
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.017    3.141    3.385
 ls_scf_store_result                  1  5.0    0.000    0.000    3.220    3.349
 dbcsr_matrix_vector_mult_local     304 10.0    2.739    3.217    2.741    3.219
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    1.273    3.083
 ls_scf_dm_to_ks                      2  5.0    0.001    0.015    2.547    2.653
 make_images_pack                   222  9.7    2.027    2.372    2.029    2.374
 mp_allgather_i34                   111  8.7    0.975    2.306    0.975    2.306
 dbcsr_sort_data                    436 11.2    1.808    2.055    1.808    2.055
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.016    2.020
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.002    2.007
 qs_ks_build_kohn_sham_matrix         3  8.3    0.013    0.065    2.002    2.007
 buffer_matrices_ensure_size        222  8.7    1.011    1.862    1.011    1.862
 dbcsr_data_new                    4174 10.1    1.614    1.837    1.614    1.837
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.662000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1781.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               2.714063E+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    0.060    0.077   92.892   92.893
 qs_energies                          1  2.0    0.000    0.000   91.896   91.927
 ls_scf                               1  3.0    0.000    0.000   90.509   90.540
 dbcsr_multiply_generic             111  6.7    0.016    0.020   75.081   75.360
 ls_scf_main                          1  4.0    0.000    0.000   56.217   56.231
 multiply_cannon                    111  7.7    0.039    0.084   51.811   55.982
 multiply_cannon_loop               111  8.7    0.100    0.106   48.190   51.854
 density_matrix_trs4                  2  5.0    0.002    0.003   50.426   50.605
 mp_waitall_1                      7374 11.0   22.098   31.929   22.098   31.929
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.597   30.601
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.363   29.441
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.918   26.926
 multiply_cannon_multrec            888  9.7   12.753   15.375   21.292   24.641
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004    9.962   21.828
 make_m2s                           222  7.7    0.006    0.007   16.640   17.894
 make_images                        222  8.7    1.973    2.298   16.601   17.857
 hybrid_alltoall_any                227 10.6    0.624    2.867    8.801   10.273
 make_images_data                   222  9.7    0.003    0.004    9.175   10.229
 dbcsr_mm_accdrv_process           3754 10.4    0.274    0.511    8.067    9.360
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.675    8.849    7.675    8.849
 mp_sum_l                           807  5.4    5.082    8.427    5.082    8.427
 multiply_cannon_sync_h2d           888  9.7    6.053    7.587    6.053    7.587
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.412    7.077
 mp_irecv_dv                       2335 11.1    2.396    7.015    2.396    7.015
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.893    6.716
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.586    6.656
 arnoldi_extremal                     4  6.8    0.000    0.000    5.121    5.129
 arnoldi_normal_ev                    4  7.8    0.002    0.006    5.121    5.129
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.920    5.073
 build_subspace                      16  8.4    0.014    0.020    4.809    4.816
 calculate_norms                   1584  9.8    4.275    4.644    4.275    4.644
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.016    3.452    3.798
 mp_allgather_i34                   111  8.7    1.453    3.788    1.453    3.788
 ls_scf_post                          1  4.0    0.000    0.000    3.695    3.728
 dbcsr_matrix_vector_mult_local     304 10.0    3.022    3.611    3.024    3.613
 ls_scf_store_result                  1  5.0    0.000    0.000    3.251    3.338
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.708    2.817
 make_images_pack                   222  9.7    1.829    2.137    1.831    2.139
 dbcsr_sort_data                    325 11.1    1.862    2.124    1.862    2.124
 make_images_sizes                  222  9.7    0.000    0.000    1.146    2.088
 mp_alltoall_i44                    222 10.7    1.146    2.088    1.146    2.088
 dbcsr_data_release                9322 10.9    1.312    2.005    1.312    2.005
 dbcsr_finalize                     304  7.8    0.026    0.032    1.609    1.913
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.898    1.901
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.881    1.884
 qs_ks_build_kohn_sham_matrix         3  8.3    0.013    0.015    1.881    1.884
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.893000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2181.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               3.325415E+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    0.053    0.084   99.326   99.334
 qs_energies                          1  2.0    0.000    0.000   98.181   98.199
 ls_scf                               1  3.0    0.010    0.043   96.518   96.537
 dbcsr_multiply_generic             111  6.7    0.024    0.076   79.505   79.809
 ls_scf_main                          1  4.0    0.000    0.000   59.332   59.340
 multiply_cannon                    111  7.7    0.079    0.159   52.192   56.000
 density_matrix_trs4                  2  5.0    0.002    0.003   53.278   53.396
 multiply_cannon_loop               111  8.7    0.115    0.126   47.198   50.881
 ls_scf_init_scf                      1  4.0    0.000    0.002   33.861   33.870
 ls_scf_init_matrix_S                 1  5.0    0.002    0.006   31.868   31.959
 mp_waitall_1                      6438 11.0   23.297   29.525   23.297   29.525
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.388   29.401
 multiply_cannon_multrec           1332  9.7   14.141   17.022   22.099   24.959
 make_m2s                           222  7.7    0.007    0.009   21.325   22.652
 make_images                        222  8.7    3.143    3.602   21.275   22.605
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.734   17.594
 make_images_data                   222  9.7    0.004    0.004   11.803   13.327
 hybrid_alltoall_any                227 10.6    0.798    3.827   11.222   12.859
 dbcsr_mm_accdrv_process           3641 10.4    0.315    0.785    7.589    8.962
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.097    8.544    7.097    8.544
 mp_sum_l                           807  5.4    4.435    8.089    4.435    8.089
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.432    6.374
 multiply_cannon_sync_h2d          1332  9.7    5.556    6.083    5.556    6.083
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.082    6.058
 mp_irecv_dv                       3229 10.9    2.059    5.984    2.059    5.984
 arnoldi_extremal                     4  6.8    0.000    0.000    5.223    5.242
 arnoldi_normal_ev                    4  7.8    0.002    0.006    5.223    5.242
 build_subspace                      16  8.4    0.014    0.021    4.872    4.880
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.575    4.767
 calculate_norms                   2376  9.8    4.194    4.548    4.194    4.548
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.584    4.502
 mp_allgather_i34                   111  8.7    2.093    4.326    2.093    4.326
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.016    3.582    3.880
 dbcsr_matrix_vector_mult_local     304 10.0    3.190    3.691    3.192    3.693
 dbcsr_sort_data                    658 11.4    3.136    3.572    3.136    3.572
 ls_scf_post                          1  4.0    0.008    0.022    3.314    3.333
 dbcsr_special_finalize             555  9.7    0.007    0.029    2.888    3.254
 dbcsr_merge_single_wm              555 10.7    0.542    0.667    2.879    3.246
 ls_scf_store_result                  1  5.0    0.000    0.000    3.016    3.110
 ls_scf_dm_to_ks                      2  5.0    0.010    0.050    2.907    2.950
 dbcsr_data_release               10477 10.7    1.590    2.447    1.590    2.447
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.211    2.221
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.188    2.197
 qs_ks_build_kohn_sham_matrix         3  8.3    0.044    0.060    2.187    2.197
 ls_scf_initial_guess                 1  5.0    0.000    0.000    1.992    2.120
 ls_scf_qs_atomic_guess               1  6.0    0.002    0.019    1.992    2.120
 dbcsr_finalize                     304  7.8    0.049    0.061    1.800    2.054
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.334000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2742.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               4.624282E+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    0.042    0.057   99.449   99.450
 qs_energies                          1  2.0    0.000    0.000   98.692   98.696
 ls_scf                               1  3.0    0.000    0.000   96.472   96.478
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.101   78.273
 ls_scf_main                          1  4.0    0.000    0.000   62.040   62.045
 multiply_cannon                    111  7.7    0.096    0.175   55.471   60.708
 density_matrix_trs4                  2  5.0    0.002    0.003   55.025   55.126
 multiply_cannon_loop               111  8.7    0.069    0.076   51.076   52.347
 mp_waitall_1                      5481 11.0   26.854   31.906   26.854   31.906
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.795   30.818
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.518   29.566
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.288   27.300
 multiply_cannon_multrec            444  9.7   13.972   16.483   21.004   22.882
 make_m2s                           222  7.7    0.004    0.005   17.864   20.258
 make_images                        222  8.7    3.728    4.433   17.802   20.198
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.985   16.652
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.598   13.954
 make_images_data                   222  9.7    0.003    0.004   10.070   12.424
 hybrid_alltoall_any                227 10.6    0.788    3.757    9.966   12.312
 dbcsr_mm_accdrv_process           3003 10.4    0.196    0.383    6.734    7.883
 multiply_cannon_sync_h2d           444  9.7    6.590    7.676    6.590    7.676
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.408    7.502    6.408    7.502
 mp_allgather_i34                   111  8.7    2.628    7.002    2.628    7.002
 arnoldi_extremal                     4  6.8    0.000    0.000    5.803    5.817
 arnoldi_normal_ev                    4  7.8    0.002    0.006    5.803    5.817
 build_subspace                      16  8.4    0.015    0.020    5.407    5.421
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.630    4.758
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.679    4.392
 dbcsr_matrix_vector_mult           304  9.0    0.007    0.017    4.156    4.363
 mp_irecv_dv                       1241 11.2    1.659    4.361    1.659    4.361
 mp_sum_l                           807  5.4    2.798    4.240    2.798    4.240
 dbcsr_matrix_vector_mult_local     304 10.0    3.693    4.168    3.695    4.170
 ls_scf_post                          1  4.0    0.000    0.000    3.637    3.641
 calculate_norms                    792  9.8    3.557    3.636    3.557    3.636
 make_images_sizes                  222  9.7    0.000    0.000    1.143    3.489
 mp_alltoall_i44                    222 10.7    1.142    3.489    1.142    3.489
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.365    3.462
 ls_scf_store_result                  1  5.0    0.000    0.000    3.413    3.460
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.882    3.022
 dbcsr_finalize                     304  7.8    0.062    0.078    2.206    2.330
 qs_energies_init_hamiltonians        1  3.0    0.002    0.003    2.204    2.204
 dbcsr_merge_all                    275  8.9    0.473    0.531    2.056    2.164
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.050    2.073
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.017    2.040
 qs_ks_build_kohn_sham_matrix         3  8.3    0.050    0.073    2.017    2.040
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.450000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3602.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/682b821dde03a8c13c17ad5faba6833238f81c82_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               8.717906E+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    0.081    0.111  106.453  106.454
 qs_energies                          1  2.0    0.000    0.000  104.969  104.984
 ls_scf                               1  3.0    0.000    0.000  102.038  102.052
 dbcsr_multiply_generic             111  6.7    0.023    0.028   76.192   76.371
 ls_scf_main                          1  4.0    0.000    0.000   64.684   64.684
 density_matrix_trs4                  2  5.0    0.002    0.003   55.962   56.018
 multiply_cannon                    111  7.7    0.125    0.168   48.894   51.214
 multiply_cannon_loop               111  8.7    0.068    0.071   45.501   46.233
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.737   33.738
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.356   32.368
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.540   29.547
 make_m2s                           222  7.7    0.005    0.005   23.586   24.475
 make_images                        222  8.7    4.598    5.025   23.480   24.366
 mp_waitall_1                      4569 11.1   21.031   24.255   21.031   24.255
 multiply_cannon_multrec            444  9.7   17.845   18.636   22.433   23.101
 hybrid_alltoall_any                227 10.6    1.664    3.650   12.623   15.309
 make_images_data                   222  9.7    0.003    0.003   12.827   15.149
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    9.634   10.256
 multiply_cannon_sync_h2d           444  9.7    8.850    8.896    8.850    8.896
 arnoldi_extremal                     4  6.8    0.000    0.000    7.433    7.445
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.433    7.445
 build_subspace                      16  8.4    0.026    0.036    6.875    6.884
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.026    5.461    5.625
 dbcsr_matrix_vector_mult_local     304 10.0    5.021    5.328    5.024    5.331
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.948    5.176
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.729    4.822
 dbcsr_mm_accdrv_process           1814 10.4    0.257    0.326    4.418    4.541
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.115    4.246    4.115    4.246
 ls_scf_post                          1  4.0    0.000    0.000    3.617    3.631
 make_images_sizes                  222  9.7    0.000    0.000    1.422    3.569
 mp_alltoall_i44                    222 10.7    1.422    3.569    1.422    3.569
 ls_scf_store_result                  1  5.0    0.000    0.000    3.365    3.380
 calculate_norms                    792  9.8    3.238    3.275    3.238    3.275
 mp_allgather_i34                   111  8.7    1.020    3.173    1.020    3.173
 dbcsr_finalize                     304  7.8    0.082    0.089    3.084    3.146
 dbcsr_merge_all                    275  8.9    0.892    0.917    2.870    2.923
 qs_energies_init_hamiltonians        1  3.0    0.002    0.002    2.901    2.901
 dbcsr_complete_redistribute          5  7.6    1.431    1.470    2.755    2.858
 dbcsr_data_release               12724 10.6    2.330    2.854    2.330    2.854
 dbcsr_sort_data                    325 11.1    2.443    2.518    2.443    2.518
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.393    2.499
 dbcsr_new_transposed                 4  7.5    0.243    0.252    2.301    2.325
 dbcsr_frobenius_norm                74  6.6    2.056    2.133    2.191    2.243
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.234    2.236
 dbcsr_add_d                        103  6.2    0.000    0.000    2.133    2.203
 dbcsr_add_anytype                  103  7.2    0.860    0.891    2.133    2.203
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.168    2.170
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    2.168    2.170
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.454000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6823.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 682b821dde03a8c13c17ad5faba6833238f81c82
Summary: empty
Status: OK