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


Updating 6a4002a30..5e06bd5b4
Fast-forward
 src/emd/rt_make_propagators.F    | 18 ++++++++----------
 src/emd/rt_propagation_methods.F | 10 +++++-----
 src/emd/rt_propagation_utils.F   |  6 +++---
 src/emd/rt_propagator_init.F     |  2 +-
 src/motion/rt_propagation.F      | 10 ++++------
 5 files changed, 21 insertions(+), 25 deletions(-)
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 GIT Revision: 5e06bd5b400cb74c2f9aca977c7c2ab82af71875


################# 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 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
#              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 (12.01.2023)
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${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       := 2022.11.001
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.1.0
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.1
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.3.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.4
HDF5_VER       := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/01
 job id: 44386567
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/02
 job id: 44386568
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/03
 job id: 44386569
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/04
 job id: 44386570
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/05
 job id: 44386571
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/06
 job id: 44386573
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/07
 job id: 44386574
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/08
 job id: 44386575
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/09
 job id: 44386576
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/10
 job id: 44386577
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/11
 job id: 44386579
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/12
 job id: 44386581
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/13
 job id: 44386582
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/14
 job id: 44386585
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/15
 job id: 44386587
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/16
 job id: 44386590
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/17
 job id: 44386592
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/18
 job id: 44386593
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/19
 job id: 44386594
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/20
 job id: 44386595
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/21
 job id: 44386596
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/22
 job id: 44386597
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/23
 job id: 44386598
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/24
 job id: 44386599
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/25
 job id: 44386600
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/26
 job id: 44386601
 --- 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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    0.037    0.052  134.705  134.706
 farming_run                          1  2.0  133.926  133.931  134.659  134.677
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.458180E+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           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split           8
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.025  115.926  115.927
 qs_energies                          1  2.0    0.000    0.000  115.657  115.659
 mp2_main                             1  3.0    0.000    0.000  113.694  113.697
 mp2_gpw_main                         1  4.0    0.021    0.030  112.841  112.844
 mp2_ri_gpw_compute_in                1  5.0    0.174    0.185   93.866   94.305
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   55.590   56.032
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.167   41.895   47.299
 get_2c_integrals                     1  6.0    0.000    0.001   37.474   38.098
 integrate_v_rspace                 273  8.0    0.439    0.451   25.236   30.449
 pw_transfer                       6555 10.6    0.374    0.384   27.482   28.234
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.048   26.129   26.758
 grid_integrate_task_list           273  9.0   21.022   26.741   21.022   26.741
 fft_wrap_pw1pw2_100               2178 12.4    1.191    1.384   23.643   24.259
 compute_2c_integrals                 1  7.0    0.002    0.003   19.560   19.566
 compute_2c_integrals_loop_lm         1  8.0    0.004    0.008   18.899   19.248
 mp2_eri_2c_integrate_gpw             1  9.0    2.369    2.430   18.895   19.246
 rpa_ri_compute_en                    1  5.0    0.002    0.012   18.867   19.148
 cp_fm_cholesky_decompose            12  8.2   17.884   18.553   17.884   18.553
 cholesky_decomp                      1  7.0    0.000    0.000   16.761   17.435
 fft3d_s                           5443 13.4   16.212   16.645   16.235   16.668
 ao_to_mo_and_store_B_mult_1        272  7.0   10.862   15.588   10.862   15.588
 calculate_wavefunction             272  8.0    5.415    5.586   12.572   13.176
 rpa_num_int                          1  6.0    0.000    0.001   10.605   10.615
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.545   10.615
 calc_mat_Q                           8  8.0    0.000    0.000    9.370    9.504
 contract_S_to_Q                      8  9.0    0.000    0.000    8.793    8.926
 calc_potential_gpw                 544  9.5    0.005    0.006    8.276    8.633
 potential_pw2rs                    545 10.0    0.107    0.109    7.718    8.495
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.230    8.490
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.370    8.464
 parallel_gemm_fm_cosma              14 10.1    8.370    8.464    8.370    8.464
 create_integ_mat                     1  6.0    0.014    0.028    7.719    7.728
 collocate_single_gaussian          272 10.0    0.039    0.042    7.475    7.676
 array2fm                             1  7.0    0.000    0.000    6.575    7.134
 pw_scatter_s                      2720 13.7    4.422    4.619    4.422    4.619
 pw_gather_s                       2722 13.2    3.889    4.220    3.889    4.220
 array2fm_buffer_send                 1  8.0    2.918    3.150    2.918    3.150
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.841322, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2729.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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  395.771  395.773
 farming_run                          1  2.0  394.812  394.817  395.729  395.733
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.224143E+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                2368424.
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.045  209.510  209.511
 qs_energies                          1  2.0    0.000    0.000  209.248  209.262
 scf_env_do_scf                       1  3.0    0.000    0.000  105.922  105.922
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  104.980  104.988
 rebuild_ks_matrix                    4  6.0    0.000    0.000  104.978  104.986
 qs_ks_build_kohn_sham_matrix         4  7.0    0.057    0.066  104.978  104.986
 hfx_ks_matrix                        4  8.0    0.001    0.001  104.584  104.588
 integrate_four_center                4  9.0    0.144    0.463  104.583  104.587
 mp2_main                             1  3.0    0.000    0.000  103.032  103.047
 mp2_gpw_main                         1  4.0    0.034    0.053  102.168  102.185
 integrate_four_center_main           4 10.0    0.120    0.509   96.583   99.029
 integrate_four_center_bin          266 11.0   96.463   98.903   96.463   98.903
 init_scf_loop                        1  4.0    0.000    0.000   91.745   91.746
 mp2_ri_gpw_compute_in                1  5.0    0.065    0.090   74.949   76.123
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   54.526   55.707
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.162   42.070   47.077
 integrate_v_rspace                  95  8.0    0.401    0.578   28.447   33.262
 pw_transfer                       2240 10.6    0.144    0.172   29.959   30.397
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.023   28.955   29.346
 mp2_ri_gpw_compute_en                1  5.0    0.059    0.077   27.068   29.020
 grid_integrate_task_list            95  9.0   23.734   28.681   23.734   28.681
 ao_to_mo_and_store_B_mult_1         91  7.0   10.770   28.205   10.770   28.205
 fft_wrap_pw1pw2_100                730 12.4    1.289    1.498   26.657   27.022
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.832    1.895   25.234   25.243
 get_2c_integrals                     1  6.0    0.002    0.008   20.311   20.360
 compute_2c_integrals                 1  7.0    0.003    0.006   19.287   19.296
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.008   18.923   19.152
 mp2_eri_2c_integrate_gpw             1  9.0    1.728    1.872   18.920   19.151
 fft3d_s                           1823 13.4   18.446   18.764   18.459   18.777
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.176   14.176
 calculate_wavefunction              91  8.0    2.020    2.052    9.744    9.969
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.559    0.583    8.800    9.573
 potential_pw2rs                    186 10.0    0.033    0.036    8.640    9.198
 local_gemm                         172  8.0    8.241    8.991    8.241    8.991
 mp2_ri_gpw_compute_en_comm          22  7.0    0.498    0.523    8.215    8.747
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.277    8.564
 calc_potential_gpw                 182  9.5    0.002    0.002    7.945    8.237
 collocate_single_gaussian           91 10.0    0.016    0.019    7.913    8.094
 mp_sendrecv_dm3                   2068  8.0    6.248    6.765    6.248    6.765
 mp2_ri_gpw_compute_en_ener         172  7.0    6.343    6.416    6.343    6.416
 pw_gather_s                        912 13.2    4.889    5.386    4.889    5.386
 mp_sync                             38 10.4    2.705    5.192    2.705    5.192
 pw_scatter_s                       910 13.7    3.929    4.250    3.929    4.250
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.177142, 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/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             451.940352E+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                 589622.
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.026    0.082   52.564   52.567
 qs_mol_dyn_low                       1  2.0    0.003    0.005   52.135   52.143
 qs_forces                           11  3.9    0.005    0.029   52.052   52.059
 qs_energies                         11  4.9    0.003    0.019   50.520   50.533
 scf_env_do_scf                      11  5.9    0.001    0.001   44.369   44.369
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   42.346   42.346
 dbcsr_multiply_generic            2286 12.5    0.092    0.096   33.501   33.984
 qs_scf_new_mos                     108  7.5    0.000    0.001   32.043   32.332
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   32.043   32.331
 ot_scf_mini                        108  9.5    0.002    0.003   30.399   30.578
 multiply_cannon                   2286 13.5    0.186    0.194   26.029   27.861
 multiply_cannon_loop              2286 14.5    1.497    1.562   25.325   27.127
 velocity_verlet                     10  3.0    0.001    0.002   25.244   25.246
 ot_mini                            108 10.5    0.001    0.002   19.258   19.489
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.321   16.482
 mp_waitall_1                    245248 16.5    8.315   15.165    8.315   15.165
 multiply_cannon_metrocomm3       54864 15.5    0.068    0.074    5.909   13.211
 multiply_cannon_multrec          54864 15.5    4.222    6.484    7.753   11.220
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.965    8.092
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.012    7.965    8.091
 multiply_cannon_sync_h2d         54864 15.5    5.926    7.734    5.926    7.734
 mp_sum_l                          7207 12.9    5.525    7.325    5.525    7.325
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.025    7.141
 qs_ot_get_p                        119 10.4    0.001    0.001    6.509    6.844
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.338    5.809
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.626    5.728
 init_scf_run                        11  5.9    0.000    0.001    4.829    4.830
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.829    4.830
 dbcsr_mm_accdrv_process          76910 16.1    1.184    1.830    3.452    4.779
 sum_up_and_integrate               119 10.3    0.012    0.014    4.545    4.553
 integrate_v_rspace                 119 11.3    0.002    0.002    4.532    4.542
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.299    4.402
 calculate_rho_elec                 119  8.7    0.011    0.017    4.299    4.401
 qs_ot_p2m_diag                      50 11.0    0.005    0.017    3.758    3.833
 multiply_cannon_metrocomm1       54864 15.5    0.052    0.057    1.723    3.169
 calculate_dm_sparse                119  9.5    0.000    0.000    2.976    3.097
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.884    3.066
 apply_single                       119 13.6    0.000    0.000    2.883    3.066
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.879    2.880
 jit_kernel_multiply                 13 15.8    2.205    2.873    2.205    2.873
 rs_pw_transfer                     974 11.9    0.011    0.013    2.766    2.856
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.702    2.705
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.675    2.676
 ot_diis_step                       108 11.5    0.006    0.008    2.669    2.670
 cp_fm_redistribute_end              50 14.0    2.436    2.654    2.441    2.656
 cp_fm_diag_elpa_base                50 14.0    0.213    2.562    0.214    2.573
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.443    2.499
 density_rs2pw                      119  9.7    0.004    0.005    2.299    2.406
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.338    2.340
 acc_transpose_blocks             54864 15.5    0.235    0.253    1.818    2.271
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.090    2.155
 grid_integrate_task_list           119 12.3    2.035    2.142    2.035    2.142
 wfi_extrapolate                     11  7.9    0.001    0.001    2.067    2.067
 mp_sum_d                          4125 12.0    1.369    2.006    1.369    2.006
 init_scf_loop                       11  6.9    0.000    0.004    2.004    2.004
 pw_transfer                       1439 11.6    0.053    0.059    1.861    1.931
 potential_pw2rs                    119 12.3    0.004    0.004    1.881    1.890
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.785    1.858
 make_m2s                          4572 13.5    0.054    0.056    1.654    1.702
 fft3d_ps                          1201 14.6    0.372    0.477    1.555    1.622
 make_images                       4572 14.5    0.132    0.138    1.572    1.621
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.493    1.510
 fft_wrap_pw1pw2_140                487 13.2    0.082    0.096    1.375    1.452
 mp_waitany                       12084 13.8    1.264    1.443    1.264    1.443
 mp_alltoall_d11v                  2130 13.8    1.288    1.432    1.288    1.432
 grid_collocate_task_list           119  9.7    1.296    1.377    1.296    1.377
 dbcsr_dot_sd                      1205 11.9    0.051    0.062    0.734    1.126
 acc_transpose_blocks_kernels     54864 16.5    0.253    0.385    0.826    1.122
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.567000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             488.423424E+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                1031290.
 MP_SendRecv         16779                  37093.
 MP_ISendRecv        16779                  37093.
 MP_Wait             23539
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.029   38.898   38.899
 qs_mol_dyn_low                       1  2.0    0.003    0.005   38.662   38.669
 qs_forces                           11  3.9    0.002    0.005   38.325   38.327
 qs_energies                         11  4.9    0.004    0.024   36.637   36.641
 scf_env_do_scf                      11  5.9    0.000    0.001   31.419   31.419
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   28.962   28.962
 dbcsr_multiply_generic            2286 12.5    0.113    0.117   21.195   21.570
 qs_scf_new_mos                     108  7.5    0.001    0.001   19.781   20.030
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   19.781   20.030
 ot_scf_mini                        108  9.5    0.002    0.003   18.903   19.079
 velocity_verlet                     10  3.0    0.001    0.001   18.430   18.437
 multiply_cannon                   2286 13.5    0.209    0.216   16.238   17.844
 multiply_cannon_loop              2286 14.5    0.903    0.974   15.139   16.533
 ot_mini                            108 10.5    0.001    0.001   11.691   11.927
 mp_waitall_1                    200699 16.5    5.624   10.884    5.624   10.884
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.244    9.423
 multiply_cannon_metrocomm3       27432 15.5    0.068    0.070    4.129    9.369
 multiply_cannon_multrec          27432 15.5    1.966    4.250    5.862    8.739
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.211    7.350
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    7.211    7.349
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.372    6.497
 dbcsr_mm_accdrv_process          47894 16.0    3.094    5.383    3.827    5.667
 qs_ot_get_p                        119 10.4    0.001    0.001    4.337    4.571
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.583    4.437
 sum_up_and_integrate               119 10.3    0.024    0.026    4.200    4.205
 integrate_v_rspace                 119 11.3    0.002    0.002    4.176    4.183
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.048    4.150
 apply_single                       119 13.6    0.000    0.000    3.047    4.150
 mp_sum_l                          7207 12.9    2.027    3.974    2.027    3.974
 init_scf_run                        11  5.9    0.000    0.001    3.960    3.961
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.960    3.960
 qs_rho_update_rho_low              119  7.7    0.001    0.002    3.781    3.808
 calculate_rho_elec                 119  8.7    0.021    0.024    3.780    3.808
 rs_pw_transfer                     974 11.9    0.010    0.011    2.574    2.945
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.916    2.935
 multiply_cannon_sync_h2d         27432 15.5    2.184    2.869    2.184    2.869
 make_m2s                          4572 13.5    0.052    0.053    2.469    2.687
 make_images                       4572 14.5    0.201    0.238    2.380    2.595
 density_rs2pw                      119  9.7    0.004    0.004    2.105    2.492
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.486    2.487
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.450    2.452
 init_scf_loop                       11  6.9    0.000    0.002    2.434    2.435
 ot_diis_step                       108 11.5    0.011    0.011    2.397    2.398
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.115    2.208
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.161    2.161
 cp_fm_redistribute_end              50 14.0    1.789    2.138    1.793    2.139
 calculate_dm_sparse                119  9.5    0.000    0.000    2.021    2.095
 cp_fm_diag_elpa_base                50 14.0    0.331    2.031    0.344    2.082
 pw_transfer                       1439 11.6    0.065    0.074    1.980    2.019
 jit_kernel_multiply                 10 16.1    0.681    1.970    0.681    1.970
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.956    1.958
 grid_integrate_task_list           119 12.3    1.836    1.941    1.836    1.941
 potential_pw2rs                    119 12.3    0.006    0.006    1.931    1.941
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.888    1.930
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.729    1.769
 fft3d_ps                          1201 14.6    0.512    0.562    1.586    1.626
 prepare_preconditioner              11  7.9    0.000    0.000    1.532    1.559
 make_preconditioner                 11  8.9    0.000    0.000    1.532    1.559
 make_images_data                  4572 15.5    0.045    0.051    1.138    1.559
 fft_wrap_pw1pw2_140                487 13.2    0.079    0.085    1.489    1.530
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.430    1.486
 acc_transpose_blocks             27432 15.5    0.110    0.115    1.186    1.485
 wfi_extrapolate                     11  7.9    0.001    0.001    1.458    1.458
 hybrid_alltoall_any               4725 16.4    0.051    0.112    1.000    1.429
 grid_collocate_task_list           119  9.7    1.232    1.359    1.232    1.359
 mp_allgather_i34                  2286 14.5    0.530    1.285    0.530    1.285
 mp_alltoall_d11v                  2130 13.8    1.176    1.282    1.176    1.282
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.253    1.261
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.155    1.203
 mp_sum_d                          4125 12.0    0.607    1.076    0.607    1.076
 qs_energies_init_hamiltonians       11  5.9    0.008    0.019    0.968    0.981
 rs_pw_transfer_RS2PW_140           130 11.5    0.139    0.147    0.557    0.934
 mp_waitany                        5720 13.7    0.533    0.925    0.533    0.925
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.897    0.910
 acc_transpose_blocks_kernels     27432 16.5    0.182    0.273    0.651    0.859
 rs_pw_transfer_PW2RS_50            119 14.3    0.588    0.607    0.754    0.814
 mp_alltoall_z22v                  1201 16.6    0.685    0.786    0.685    0.786
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.899000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.181818, yerr=1.113404
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             522.022912E+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_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_comm_split          50
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.031   32.373   32.375
 qs_mol_dyn_low                       1  2.0    0.003    0.004   32.008   32.016
 qs_forces                           11  3.9    0.002    0.002   31.947   31.948
 qs_energies                         11  4.9    0.002    0.002   30.368   30.371
 scf_env_do_scf                      11  5.9    0.000    0.001   25.613   25.613
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   23.028   23.028
 dbcsr_multiply_generic            2286 12.5    0.102    0.111   16.385   16.476
 velocity_verlet                     10  3.0    0.001    0.001   15.328   15.330
 qs_scf_new_mos                     108  7.5    0.001    0.001   14.747   14.766
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   14.747   14.765
 ot_scf_mini                        108  9.5    0.002    0.002   14.026   14.046
 multiply_cannon                   2286 13.5    0.196    0.201   13.114   13.910
 multiply_cannon_loop              2286 14.5    0.638    0.669   12.337   13.160
 ot_mini                            108 10.5    0.001    0.001    8.677    8.693
 multiply_cannon_multrec          18288 15.5    1.962    2.914    6.934    7.221
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.175    7.195
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.419    6.438
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.014    6.419    6.437
 dbcsr_mm_accdrv_process          38222 16.0    4.065    5.516    4.887    5.855
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.669    5.686
 sum_up_and_integrate               119 10.3    0.031    0.032    3.994    3.998
 integrate_v_rspace                 119 11.3    0.002    0.003    3.963    3.972
 init_scf_run                        11  5.9    0.000    0.001    3.574    3.574
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.573    3.573
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.507    3.518
 calculate_rho_elec                 119  8.7    0.030    0.031    3.507    3.518
 mp_waitall_1                    158411 16.6    2.524    3.384    2.524    3.384
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.666    3.306
 qs_ot_get_p                        119 10.4    0.001    0.001    3.209    3.234
 init_scf_loop                       11  6.9    0.000    0.000    2.568    2.568
 rs_pw_transfer                     974 11.9    0.009    0.010    2.284    2.536
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.054    2.360
 apply_single                       119 13.6    0.000    0.000    2.054    2.360
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.347    2.348
 density_rs2pw                      119  9.7    0.004    0.004    2.024    2.285
 multiply_cannon_metrocomm3       18288 15.5    0.045    0.046    1.416    2.153
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    2.128    2.134
 jit_kernel_multiply                 11 16.1    0.771    2.130    0.771    2.130
 pw_transfer                       1439 11.6    0.066    0.071    1.989    2.002
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.895    1.913
 make_m2s                          4572 13.5    0.044    0.045    1.784    1.906
 calculate_dm_sparse                119  9.5    0.000    0.000    1.880    1.894
 grid_integrate_task_list           119 12.3    1.799    1.885    1.799    1.885
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.866    1.867
 make_images                       4572 14.5    0.190    0.202    1.699    1.820
 potential_pw2rs                    119 12.3    0.007    0.008    1.764    1.770
 prepare_preconditioner              11  7.9    0.000    0.000    1.753    1.756
 make_preconditioner                 11  8.9    0.000    0.000    1.753    1.756
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.739    1.741
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.607    1.690
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.645    1.646
 cp_fm_redistribute_end              50 14.0    1.226    1.625    1.227    1.625
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.597    1.603
 cp_fm_diag_elpa_base                50 14.0    0.382    1.547    0.396    1.594
 fft3d_ps                          1201 14.6    0.524    0.542    1.575    1.594
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.548    1.560
 fft_wrap_pw1pw2_140                487 13.2    0.090    0.094    1.514    1.528
 multiply_cannon_sync_h2d         18288 15.5    1.372    1.519    1.372    1.519
 ot_diis_step                       108 11.5    0.011    0.011    1.484    1.484
 mp_sum_l                          7207 12.9    1.094    1.402    1.094    1.402
 grid_collocate_task_list           119  9.7    1.215    1.385    1.215    1.385
 acc_transpose_blocks             18288 15.5    0.076    0.077    1.284    1.305
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.250    1.255
 wfi_extrapolate                     11  7.9    0.001    0.001    1.181    1.181
 make_images_data                  4572 15.5    0.045    0.049    0.808    0.946
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.933    0.935
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.881    0.904
 hybrid_alltoall_any               4725 16.4    0.055    0.114    0.690    0.866
 acc_transpose_blocks_kernels     18288 16.5    0.210    0.219    0.843    0.857
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.821    0.822
 mp_alltoall_z22v                  1201 16.6    0.653    0.762    0.653    0.762
 mp_waitany                        9880 13.7    0.501    0.761    0.501    0.761
 rs_pw_transfer_RS2PW_140           130 11.5    0.119    0.122    0.495    0.741
 cp_fm_cholesky_invert               11 10.9    0.736    0.740    0.736    0.740
 mp_alltoall_d11v                  2130 13.8    0.660    0.733    0.660    0.733
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.653    0.727
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.375000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.705606
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             554.098688E+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_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 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    0.070    0.125   35.534   35.538
 qs_mol_dyn_low                       1  2.0    0.003    0.004   35.189   35.197
 qs_forces                           11  3.9    0.002    0.006   35.130   35.132
 qs_energies                         11  4.9    0.003    0.007   33.399   33.405
 scf_env_do_scf                      11  5.9    0.001    0.003   28.216   28.218
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   24.726   24.727
 dbcsr_multiply_generic            2286 12.5    0.099    0.103   18.124   18.257
 velocity_verlet                     10  3.0    0.001    0.001   18.017   18.019
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.076   16.131
 qs_scf_loop_do_ot                  108  8.5    0.002    0.009   16.076   16.130
 ot_scf_mini                        108  9.5    0.009    0.023   15.145   15.202
 multiply_cannon                   2286 13.5    0.230    0.268   14.413   14.835
 multiply_cannon_loop              2286 14.5    0.942    0.977   13.451   13.913
 ot_mini                            108 10.5    0.001    0.001    9.224    9.293
 multiply_cannon_multrec          27432 15.5    2.327    2.972    8.630    8.953
 dbcsr_mm_accdrv_process          47916 15.9    5.374    7.181    6.207    7.475
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.411    7.469
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.707    6.751
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.015    6.706    6.750
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.963    6.001
 sum_up_and_integrate               119 10.3    0.036    0.039    3.897    3.904
 integrate_v_rspace                 119 11.3    0.002    0.002    3.861    3.869
 init_scf_run                        11  5.9    0.000    0.002    3.802    3.802
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.801    3.802
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.631    3.666
 calculate_rho_elec                 119  8.7    0.040    0.046    3.631    3.666
 init_scf_loop                       11  6.9    0.001    0.003    3.468    3.469
 qs_ot_get_p                        119 10.4    0.001    0.001    3.293    3.373
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.702    3.181
 prepare_preconditioner              11  7.9    0.000    0.000    2.610    2.617
 make_preconditioner                 11  8.9    0.000    0.001    2.610    2.617
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.111    2.565
 apply_single                       119 13.6    0.000    0.000    2.111    2.565
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.215    2.541
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.414    2.415
 mp_waitall_1                    137007 16.6    1.824    2.402    1.824    2.402
 make_m2s                          4572 13.5    0.054    0.055    2.224    2.328
 rs_pw_transfer                     974 11.9    0.009    0.009    2.095    2.289
 density_rs2pw                      119  9.7    0.004    0.004    2.047    2.232
 make_images                       4572 14.5    0.271    0.333    2.117    2.220
 pw_transfer                       1439 11.6    0.066    0.071    2.152    2.190
 calculate_dm_sparse                119  9.5    0.000    0.000    2.128    2.178
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.058    2.102
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.019    2.029
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.940    1.970
 grid_integrate_task_list           119 12.3    1.821    1.902    1.821    1.902
 jit_kernel_multiply                 10 16.0    0.773    1.847    0.773    1.847
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.835    1.836
 fft3d_ps                          1201 14.6    0.560    0.613    1.732    1.774
 ot_diis_step                       108 11.5    0.012    0.012    1.773    1.774
 fft_wrap_pw1pw2_140                487 13.2    0.088    0.096    1.690    1.737
 mp_sum_l                          7207 12.9    1.102    1.699    1.102    1.699
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.695    1.696
 potential_pw2rs                    119 12.3    0.008    0.010    1.651    1.655
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.620    1.631
 acc_transpose_blocks             27432 15.5    0.113    0.116    1.446    1.462
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.446    1.447
 cp_fm_redistribute_end              50 14.0    0.957    1.422    0.959    1.422
 cp_fm_diag_elpa_base                50 14.0    0.442    1.356    0.461    1.395
 grid_collocate_task_list           119  9.7    1.222    1.343    1.222    1.343
 wfi_extrapolate                     11  7.9    0.001    0.001    1.337    1.337
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.001    1.318    1.327
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.722    1.268
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.110    1.131
 dbcsr_complete_redistribute        329 12.2    0.130    0.167    0.842    1.116
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.112    1.114
 cp_fm_upper_to_full                 72 13.5    0.800    1.111    0.800    1.111
 multiply_cannon_sync_h2d         27432 15.5    0.985    1.082    0.985    1.082
 make_images_data                  4572 15.5    0.045    0.048    0.870    0.985
 mp_alltoall_d11v                  2130 13.8    0.750    0.963    0.750    0.963
 hybrid_alltoall_any               4725 16.4    0.062    0.152    0.752    0.927
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.610    0.878
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.793    0.875
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.835    0.839
 acc_transpose_blocks_kernels     27432 16.5    0.268    0.276    0.819    0.828
 mp_alltoall_z22v                  1201 16.6    0.756    0.797    0.756    0.797
 cp_fm_cholesky_invert               11 10.9    0.793    0.796    0.793    0.796
 mp_alltoall_i22                    627 13.8    0.430    0.728    0.430    0.728
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.538000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.454545, yerr=3.701686
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             606.355456E+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_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_comm_split          50
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.031   29.280   29.281
 qs_mol_dyn_low                       1  2.0    0.003    0.003   29.050   29.059
 qs_forces                           11  3.9    0.002    0.002   28.469   28.470
 qs_energies                         11  4.9    0.001    0.001   26.751   26.753
 scf_env_do_scf                      11  5.9    0.000    0.001   21.653   21.654
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   19.118   19.119
 velocity_verlet                     10  3.0    0.001    0.001   15.087   15.122
 dbcsr_multiply_generic            2286 12.5    0.092    0.094   12.522   12.592
 qs_scf_new_mos                     108  7.5    0.001    0.001   10.988   11.011
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   10.988   11.010
 multiply_cannon                   2286 13.5    0.231    0.240    9.925   10.402
 ot_scf_mini                        108  9.5    0.002    0.002   10.314   10.338
 multiply_cannon_loop              2286 14.5    0.331    0.343    9.009    9.201
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.080    6.098
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.014    6.080    6.098
 multiply_cannon_multrec           9144 15.5    1.598    1.852    5.769    6.002
 ot_mini                            108 10.5    0.001    0.001    5.721    5.749
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.424    5.439
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.423    4.448
 dbcsr_mm_accdrv_process          12550 15.8    3.207    3.918    4.069    4.139
 sum_up_and_integrate               119 10.3    0.038    0.042    3.732    3.737
 integrate_v_rspace                 119 11.3    0.002    0.003    3.694    3.699
 init_scf_run                        11  5.9    0.000    0.001    3.632    3.632
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.632    3.632
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.595    3.602
 calculate_rho_elec                 119  8.7    0.060    0.061    3.595    3.602
 qs_ot_get_p                        119 10.4    0.001    0.001    2.800    2.841
 init_scf_loop                       11  6.9    0.000    0.000    2.515    2.515
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.462    2.462
 pw_transfer                       1439 11.6    0.066    0.069    2.206    2.216
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.112    2.124
 density_rs2pw                      119  9.7    0.004    0.004    1.939    2.080
 mp_waitall_1                    115863 16.7    1.487    2.030    1.487    2.030
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.936    1.938
 grid_integrate_task_list           119 12.3    1.853    1.924    1.853    1.924
 make_m2s                          4572 13.5    0.034    0.035    1.772    1.920
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.871    1.873
 rs_pw_transfer                     974 11.9    0.008    0.008    1.701    1.842
 make_images                       4572 14.5    0.268    0.302    1.683    1.830
 fft3d_ps                          1201 14.6    0.564    0.575    1.772    1.785
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.771    1.779
 jit_kernel_multiply                 10 15.8    0.823    1.764    0.823    1.764
 prepare_preconditioner              11  7.9    0.000    0.000    1.760    1.763
 make_preconditioner                 11  8.9    0.000    0.000    1.760    1.763
 fft_wrap_pw1pw2_140                487 13.2    0.087    0.089    1.732    1.743
 calculate_dm_sparse                119  9.5    0.000    0.000    1.694    1.714
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.648    1.673
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.669    1.669
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.521    1.534
 potential_pw2rs                    119 12.3    0.010    0.010    1.455    1.459
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.394    1.395
 grid_collocate_task_list           119  9.7    1.271    1.387    1.271    1.387
 cp_fm_redistribute_end              50 14.0    0.695    1.370    0.696    1.371
 cp_fm_diag_elpa_base                50 14.0    0.629    1.296    0.673    1.353
 ot_diis_step                       108 11.5    0.012    0.013    1.285    1.285
 acc_transpose_blocks              9144 15.5    0.038    0.039    1.277    1.285
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.221    1.222
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.163    1.180
 apply_single                       119 13.6    0.000    0.000    1.162    1.180
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.149    1.160
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.115    1.121
 wfi_extrapolate                     11  7.9    0.001    0.001    1.120    1.120
 acc_transpose_blocks_kernels      9144 16.5    0.117    0.120    1.036    1.041
 hybrid_alltoall_any               4725 16.4    0.062    0.175    0.797    1.028
 make_images_data                  4572 15.5    0.039    0.042    0.836    1.010
 jit_kernel_transpose                 5 15.6    0.920    0.922    0.920    0.922
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.866    0.917
 cp_fm_cholesky_invert               11 10.9    0.900    0.903    0.900    0.903
 mp_alltoall_d11v                  2130 13.8    0.751    0.868    0.751    0.868
 multiply_cannon_sync_h2d          9144 15.5    0.716    0.787    0.716    0.787
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.780    0.782
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.726    0.738
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.675    0.727
 mp_alltoall_z22v                  1201 16.6    0.655    0.715    0.655    0.715
 mp_allgather_i34                  2286 14.5    0.251    0.689    0.251    0.689
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.358    0.670
 yz_to_x                            606 15.1    0.265    0.277    0.606    0.626
 mp_sum_l                          7207 12.9    0.400    0.616    0.400    0.616
 x_to_yz                            595 16.2    0.276    0.288    0.589    0.598
 mp_sum_dm                          438  4.9    0.549    0.589    0.549    0.589
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.281000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=575.545455, yerr=3.525585
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             742.555648E+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_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.075   43.003   43.005
 qs_mol_dyn_low                       1  2.0    0.003    0.004   42.741   42.748
 qs_forces                           11  3.9    0.002    0.002   42.677   42.678
 qs_energies                         11  4.9    0.001    0.001   40.654   40.657
 scf_env_do_scf                      11  5.9    0.001    0.001   34.871   34.871
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   26.685   26.687
 velocity_verlet                     10  3.0    0.001    0.001   24.262   24.267
 dbcsr_multiply_generic            2286 12.5    0.100    0.100   17.869   18.050
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.502   16.584
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.501   16.583
 ot_scf_mini                        108  9.5    0.002    0.002   15.398   15.494
 multiply_cannon                   2286 13.5    0.303    0.313   13.795   14.702
 multiply_cannon_loop              2286 14.5    0.344    0.349   12.464   13.389
 ot_mini                            108 10.5    0.001    0.001    9.135    9.249
 multiply_cannon_multrec           9144 15.5    3.408    4.718    8.610    8.709
 init_scf_loop                       11  6.9    0.000    0.000    8.156    8.160
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.614    7.748
 qs_ks_build_kohn_sham_matrix       119  9.3    0.048    0.050    7.614    7.747
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.073    7.166
 prepare_preconditioner              11  7.9    0.000    0.000    7.112    7.129
 make_preconditioner                 11  8.9    0.000    0.000    7.112    7.129
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.893    7.013
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.632    7.002
 dbcsr_mm_accdrv_process          12550 15.8    4.218    5.933    5.075    6.360
 cp_fm_upper_to_full                 72 14.2    3.204    4.621    3.204    4.621
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.437    4.446
 calculate_rho_elec                 119  8.7    0.118    0.121    4.436    4.445
 sum_up_and_integrate               119 10.3    0.065    0.067    4.185    4.191
 integrate_v_rspace                 119 11.3    0.003    0.003    4.119    4.124
 init_scf_run                        11  5.9    0.000    0.001    3.729    3.730
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.729    3.729
 qs_ot_get_p                        119 10.4    0.001    0.001    3.472    3.602
 mp_waitall_1                     94719 16.7    2.622    3.557    2.622    3.557
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.596    2.995
 pw_transfer                       1439 11.6    0.068    0.069    2.957    2.965
 dbcsr_complete_redistribute        329 12.2    0.286    0.291    2.064    2.914
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.858    2.866
 make_m2s                          4572 13.5    0.038    0.038    2.452    2.680
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.730    2.582
 make_images                       4572 14.5    0.353    0.386    2.332    2.559
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.202    2.520
 apply_single                       119 13.6    0.000    0.000    2.202    2.520
 fft3d_ps                          1201 14.6    0.595    0.604    2.484    2.492
 fft_wrap_pw1pw2_140                487 13.2    0.094    0.097    2.383    2.391
 density_rs2pw                      119  9.7    0.004    0.004    2.339    2.362
 mp_alltoall_i22                    627 13.8    1.515    2.347    1.515    2.347
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.475    2.320
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    1.418    2.245
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.198    2.202
 calculate_dm_sparse                119  9.5    0.000    0.000    2.169    2.191
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.148    2.149
 grid_integrate_task_list           119 12.3    2.061    2.077    2.061    2.077
 ot_diis_step                       108 11.5    0.014    0.014    2.033    2.033
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.960    1.960
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.859    1.859
 mp_sum_l                          7207 12.9    1.097    1.817    1.097    1.817
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.765    1.811
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.771    1.772
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.619    1.649
 cp_fm_cholesky_invert               11 10.9    1.624    1.628    1.624    1.628
 rs_pw_transfer                     974 11.9    0.009    0.009    1.582    1.610
 potential_pw2rs                    119 12.3    0.014    0.015    1.559    1.563
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.535    1.536
 cp_fm_diag_elpa_base                50 14.0    1.387    1.442    1.533    1.534
 grid_collocate_task_list           119  9.7    1.492    1.505    1.492    1.505
 make_images_data                  4572 15.5    0.043    0.046    1.176    1.480
 hybrid_alltoall_any               4725 16.4    0.087    0.147    1.193    1.477
 wfi_extrapolate                     11  7.9    0.001    0.001    1.461    1.461
 jit_kernel_multiply                  8 15.6    0.830    1.399    0.830    1.399
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.221    1.230
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.172    1.194
 mp_alltoall_d11v                  2130 13.8    1.170    1.190    1.170    1.190
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.109    1.123
 multiply_cannon_sync_h2d          9144 15.5    1.043    1.047    1.043    1.047
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.993    1.038
 yz_to_x                            606 15.1    0.459    0.470    1.014    1.030
 mp_alltoall_z22v                  1201 16.6    0.937    0.986    0.937    0.986
 qs_create_task_list                 11  7.9    0.001    0.001    0.945    0.955
 generate_qs_task_list               11  8.9    0.371    0.389    0.944    0.955
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.937    0.950
 acc_transpose_blocks              9144 15.5    0.038    0.038    0.894    0.899
 x_to_yz                            595 16.2    0.479    0.490    0.861    0.867
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.005000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.272727, yerr=14.359608
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             502.112256E+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                1379060.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 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    0.023    0.059   84.559   84.568
 qs_mol_dyn_low                       1  2.0    0.003    0.004   84.238   84.248
 qs_forces                           11  3.9    0.002    0.002   83.502   83.502
 qs_energies                         11  4.9    0.001    0.001   80.629   80.643
 scf_env_do_scf                      11  5.9    0.000    0.001   71.767   71.770
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   66.108   66.109
 dbcsr_multiply_generic            2055 12.4    0.106    0.110   52.282   52.516
 qs_scf_new_mos                      99  7.5    0.000    0.001   48.563   48.679
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   48.562   48.679
 ot_scf_mini                         99  9.5    0.002    0.002   46.166   46.258
 multiply_cannon                   2055 13.4    0.179    0.185   42.664   43.738
 velocity_verlet                     10  3.0    0.001    0.001   43.209   43.216
 multiply_cannon_loop              2055 14.4    1.544    1.604   41.698   42.814
 ot_mini                             99 10.5    0.001    0.001   27.929   28.070
 qs_ot_get_derivative                99 11.5    0.001    0.001   21.036   21.177
 multiply_cannon_multrec          49320 15.4   12.097   12.836   17.119   17.898
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.714   14.849
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   14.713   14.849
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.903   13.025
 mp_waitall_1                    220248 16.4   11.762   12.831   11.762   12.831
 multiply_cannon_sync_h2d         49320 15.4    9.909   10.641    9.909   10.641
 qs_ot_get_p                        110 10.4    0.001    0.001    9.731    9.908
 multiply_cannon_metrocomm3       49320 15.4    0.080    0.084    7.143    8.569
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.209    7.706
 apply_single                       110 13.6    0.000    0.001    7.209    7.706
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.119    7.684
 sum_up_and_integrate               110 10.3    0.036    0.043    7.196    7.211
 integrate_v_rspace                 110 11.3    0.002    0.003    7.159    7.182
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.757    6.837
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.667    6.816
 calculate_rho_elec                 110  8.6    0.021    0.026    6.667    6.815
 init_scf_run                        11  5.9    0.000    0.001    6.811    6.811
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.811    6.811
 ot_diis_step                        99 11.5    0.005    0.006    6.555    6.555
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.434    6.462
 mp_sum_l                          6514 12.8    5.337    6.285    5.337    6.285
 init_scf_loop                       11  6.9    0.000    0.000    5.631    5.632
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.401    5.401
 dbcsr_mm_accdrv_process          87628 16.1    2.079    2.182    4.902    5.194
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.907    4.908
 cp_fm_redistribute_end              48 14.0    4.283    4.882    4.287    4.883
 cp_fm_diag_elpa_base                48 14.0    0.590    4.744    0.594    4.776
 rs_pw_transfer                     902 11.9    0.011    0.013    3.742    4.350
 density_rs2pw                      110  9.6    0.004    0.005    3.468    4.026
 wfi_extrapolate                     11  7.9    0.001    0.001    4.020    4.020
 make_m2s                          4110 13.4    0.060    0.065    3.838    3.951
 calculate_dm_sparse                110  9.5    0.000    0.001    3.771    3.874
 multiply_cannon_metrocomm1       49320 15.4    0.060    0.063    2.738    3.865
 make_images                       4110 14.4    0.177    0.189    3.743    3.860
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.505    3.509
 prepare_preconditioner              11  7.9    0.000    0.000    3.427    3.448
 make_preconditioner                 11  8.9    0.000    0.000    3.427    3.448
 grid_integrate_task_list           110 12.3    3.232    3.396    3.232    3.396
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.287    3.385
 pw_transfer                       1331 11.6    0.055    0.066    3.296    3.361
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    3.208    3.276
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.217    3.265
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.195    3.242
 fft_wrap_pw1pw2_140                451 13.1    0.171    0.192    2.724    2.799
 fft3d_ps                          1111 14.6    0.783    0.883    2.736    2.799
 potential_pw2rs                    110 12.3    0.006    0.007    2.722    2.745
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.696    2.706
 jit_kernel_multiply                 13 15.9    2.538    2.557    2.538    2.557
 mp_alltoall_d11v                  2046 13.8    2.099    2.529    2.099    2.529
 mp_waitany                       14300 13.8    1.815    2.306    1.815    2.306
 grid_collocate_task_list           110  9.6    2.084    2.302    2.084    2.302
 acc_transpose_blocks             49320 15.4    0.226    0.235    2.179    2.258
 mp_sum_d                          3879 11.9    1.514    2.049    1.514    2.049
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.951    1.969
 make_images_data                  4110 15.4    0.043    0.045    1.750    1.894
 cp_fm_cholesky_invert               11 10.9    1.856    1.860    1.856    1.860
 hybrid_alltoall_any               4261 16.3    0.082    0.484    1.537    1.841
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.568000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.818182, yerr=2.622219
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             585.076736E+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                3309696.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 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    0.017    0.032   70.200   70.202
 qs_mol_dyn_low                       1  2.0    0.003    0.005   69.898   69.908
 qs_forces                           11  3.9    0.003    0.009   69.512   69.514
 qs_energies                         11  4.9    0.002    0.006   66.150   66.154
 scf_env_do_scf                      11  5.9    0.001    0.006   57.360   57.364
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.012   49.560   49.561
 dbcsr_multiply_generic            2055 12.4    0.122    0.132   37.855   38.016
 velocity_verlet                     10  3.0    0.001    0.001   36.963   36.971
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.987   33.118
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.987   33.117
 multiply_cannon                   2055 13.4    0.222    0.244   31.056   32.170
 ot_scf_mini                         99  9.5    0.003    0.003   31.312   31.435
 multiply_cannon_loop              2055 14.4    0.928    0.952   29.728   30.771
 ot_mini                             99 10.5    0.001    0.001   18.387   18.511
 multiply_cannon_multrec          24660 15.4    7.594    9.565   13.784   15.951
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.990   14.128
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.016   13.990   14.128
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.536   12.662
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.327   12.446
 mp_waitall_1                    176588 16.5    7.791   10.832    7.791   10.832
 multiply_cannon_sync_h2d         24660 15.4    7.021    8.177    7.021    8.177
 multiply_cannon_metrocomm3       24660 15.4    0.070    0.072    5.224    7.944
 init_scf_loop                       11  6.9    0.001    0.003    7.764    7.764
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.552    7.267
 apply_single                       110 13.6    0.000    0.001    6.552    7.267
 sum_up_and_integrate               110 10.3    0.052    0.059    6.755    6.764
 integrate_v_rspace                 110 11.3    0.002    0.002    6.703    6.715
 qs_ot_get_p                        110 10.4    0.001    0.001    6.279    6.434
 init_scf_run                        11  5.9    0.000    0.001    6.371    6.372
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.371    6.372
 qs_rho_update_rho_low              110  7.6    0.006    0.049    6.349    6.362
 calculate_rho_elec                 110  8.6    0.040    0.049    6.343    6.361
 dbcsr_mm_accdrv_process          52282 16.1    4.678    5.825    6.031    6.297
 ot_diis_step                        99 11.5    0.010    0.010    5.796    5.797
 prepare_preconditioner              11  7.9    0.000    0.000    5.663    5.687
 make_preconditioner                 11  8.9    0.000    0.000    5.663    5.687
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.740    5.474
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.252    5.406
 make_m2s                          4110 13.4    0.057    0.059    4.288    4.771
 make_images                       4110 14.4    0.401    0.445    4.179    4.659
 qs_ot_p2m_diag                      48 11.0    0.028    0.044    4.311    4.331
 pw_transfer                       1331 11.6    0.066    0.075    3.847    3.996
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.740    3.890
 density_rs2pw                      110  9.6    0.004    0.005    3.430    3.876
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.868    3.868
 rs_pw_transfer                     902 11.9    0.012    0.014    3.090    3.580
 wfi_extrapolate                     11  7.9    0.001    0.001    3.556    3.556
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.390    3.392
 grid_integrate_task_list           110 12.3    3.143    3.354    3.143    3.354
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.225    3.300
 fft_wrap_pw1pw2_140                451 13.1    0.202    0.220    3.138    3.298
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.281    3.283
 cp_fm_redistribute_end              48 14.0    2.452    3.249    2.455    3.251
 fft3d_ps                          1111 14.6    1.102    1.339    3.089    3.228
 cp_fm_diag_elpa_base                48 14.0    0.761    3.096    0.792    3.179
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.975    3.019
 calculate_dm_sparse                110  9.5    0.001    0.001    2.975    3.008
 make_images_data                  4110 15.4    0.047    0.050    2.380    2.860
 hybrid_alltoall_any               4261 16.3    0.103    0.442    2.072    2.839
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.666    2.670
 cp_fm_cholesky_invert               11 10.9    2.637    2.644    2.637    2.644
 mp_sum_l                          6514 12.8    1.885    2.583    1.885    2.583
 potential_pw2rs                    110 12.3    0.008    0.009    2.561    2.572
 grid_collocate_task_list           110  9.6    2.048    2.483    2.048    2.483
 jit_kernel_multiply                 12 16.2    0.999    2.304    0.999    2.304
 mp_alltoall_d11v                  2046 13.8    1.807    2.108    1.807    2.108
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.970    1.989
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.893    1.895
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.830    1.846
 mp_waitany                       10164 13.8    1.225    1.739    1.225    1.739
 multiply_cannon_metrocomm4       22605 15.4    0.072    0.075    0.798    1.713
 mp_allgather_i34                  2055 14.4    0.657    1.675    0.657    1.675
 mp_irecv_dv                      57340 16.2    0.675    1.597    0.675    1.597
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.533    1.548
 acc_transpose_blocks             24660 15.4    0.111    0.115    1.522    1.544
 dbcsr_complete_redistribute        325 12.2    0.288    0.366    1.236    1.503
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.369    1.479
 rs_pw_transfer_RS2PW_140           121 11.5    0.206    0.215    0.970    1.452
 mp_alltoall_z22v                  1111 16.6    1.298    1.415    1.298    1.415
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.202000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=553.909091, yerr=6.171114
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             658.698240E+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_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 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    0.070    0.128   61.531   61.533
 qs_mol_dyn_low                       1  2.0    0.004    0.005   61.004   61.015
 qs_forces                           11  3.9    0.004    0.012   60.937   60.939
 qs_energies                         11  4.9    0.003    0.007   57.610   57.614
 scf_env_do_scf                      11  5.9    0.001    0.001   49.162   49.162
 scf_env_do_scf_inner_loop           99  6.5    0.009    0.018   40.487   40.488
 velocity_verlet                     10  3.0    0.001    0.002   32.900   32.902
 dbcsr_multiply_generic            2055 12.4    0.109    0.111   28.767   29.052
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.170   25.289
 qs_scf_loop_do_ot                   99  8.5    0.002    0.010   25.169   25.288
 ot_scf_mini                         99  9.5    0.007    0.032   23.940   24.075
 multiply_cannon                   2055 13.4    0.212    0.225   22.412   23.622
 multiply_cannon_loop              2055 14.4    0.616    0.633   21.261   22.440
 ot_mini                             99 10.5    0.001    0.001   13.622   13.760
 rebuild_ks_matrix                  110  8.3    0.000    0.001   12.728   12.891
 qs_ks_build_kohn_sham_matrix       110  9.3    0.016    0.045   12.728   12.890
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.180   11.328
 mp_waitall_1                    139946 16.5    7.339   10.698    7.339   10.698
 multiply_cannon_multrec          16440 15.4    3.725    4.746    9.721   10.657
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.113    9.252
 init_scf_loop                       11  6.9    0.003    0.010    8.640    8.644
 multiply_cannon_metrocomm3       16440 15.4    0.044    0.045    4.648    7.901
 prepare_preconditioner              11  7.9    0.000    0.000    6.757    6.778
 make_preconditioner                 11  8.9    0.000    0.001    6.757    6.778
 sum_up_and_integrate               110 10.3    0.060    0.061    6.731    6.773
 integrate_v_rspace                 110 11.3    0.002    0.003    6.671    6.713
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.111    6.469
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.108    6.123
 calculate_rho_elec                 110  8.6    0.058    0.059    6.107    6.123
 dbcsr_mm_accdrv_process          34862 16.1    4.919    5.486    5.850    6.033
 init_scf_run                        11  5.9    0.000    0.001    5.918    5.919
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.918    5.918
 qs_ot_get_p                        110 10.4    0.001    0.002    5.498    5.689
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.022    5.452
 apply_single                       110 13.6    0.000    0.000    5.022    5.452
 make_m2s                          4110 13.4    0.049    0.051    4.206    4.532
 ot_diis_step                        99 11.5    0.010    0.011    4.480    4.480
 make_images                       4110 14.4    0.395    0.513    4.092    4.417
 density_rs2pw                      110  9.6    0.004    0.005    3.187    4.404
 multiply_cannon_sync_h2d         16440 15.4    3.622    4.146    3.622    4.146
 rs_pw_transfer                     902 11.9    0.010    0.011    2.790    3.982
 pw_transfer                       1331 11.6    0.066    0.074    3.837    3.878
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.871    3.876
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.166    3.808
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.730    3.773
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.531    3.532
 grid_integrate_task_list           110 12.3    3.169    3.451    3.169    3.451
 fft_wrap_pw1pw2_140                451 13.1    0.213    0.217    3.220    3.265
 fft3d_ps                          1111 14.6    1.087    1.097    3.029    3.072
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.008    3.010
 wfi_extrapolate                     11  7.9    0.001    0.001    2.992    2.993
 cp_fm_redistribute_end              48 14.0    1.877    2.981    1.880    2.982
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.965    2.970
 cp_fm_diag_elpa_base                48 14.0    1.038    2.826    1.097    2.938
 make_images_data                  4110 15.4    0.043    0.046    2.459    2.885
 calculate_first_density_matrix       1  7.0    0.001    0.002    2.807    2.808
 hybrid_alltoall_any               4261 16.3    0.106    0.376    2.189    2.759
 cp_fm_cholesky_invert               11 10.9    2.681    2.687    2.681    2.687
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.613    2.677
 calculate_dm_sparse                110  9.5    0.001    0.001    2.616    2.646
 multiply_cannon_metrocomm4       14385 15.4    0.045    0.049    0.920    2.530
 potential_pw2rs                    110 12.3    0.010    0.010    2.457    2.494
 mp_waitany                       17072 13.8    1.255    2.484    1.255    2.484
 grid_collocate_task_list           110  9.6    2.093    2.473    2.093    2.473
 mp_irecv_dv                      48980 15.7    0.850    2.404    0.850    2.404
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.328    2.403
 mp_alltoall_d11v                  2046 13.8    1.776    2.278    1.776    2.278
 mp_sum_l                          6514 12.8    1.589    2.256    1.589    2.256
 rs_pw_transfer_RS2PW_140           121 11.5    0.175    0.179    0.926    2.120
 qs_energies_init_hamiltonians       11  5.9    0.013    0.025    2.036    2.038
 dbcsr_complete_redistribute        325 12.2    0.337    0.382    1.425    1.890
 cp_fm_upper_to_full                 70 13.6    1.393    1.859    1.393    1.859
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.748    1.764
 jit_kernel_multiply                  8 16.8    0.538    1.607    0.538    1.607
 cp_fm_cholesky_decompose            22 10.9    1.585    1.605    1.585    1.605
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.570    1.584
 mp_allgather_i34                  2055 14.4    0.477    1.582    0.477    1.582
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.371    1.498
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.973    1.426
 rs_gather_matrices                 110 12.3    0.234    0.260    0.966    1.374
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.263    1.270
 acc_transpose_blocks             16440 15.4    0.072    0.073    1.259    1.267
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.533000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.454545, yerr=8.783907
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             741.543936E+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_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 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    0.057    0.130   65.895   65.916
 qs_mol_dyn_low                       1  2.0    0.003    0.004   65.497   65.507
 qs_forces                           11  3.9    0.006    0.030   65.307   65.309
 qs_energies                         11  4.9    0.002    0.005   61.863   61.867
 scf_env_do_scf                      11  5.9    0.002    0.016   53.169   53.172
 scf_env_do_scf_inner_loop           99  6.5    0.005    0.023   41.488   41.491
 velocity_verlet                     10  3.0    0.001    0.001   37.109   37.116
 dbcsr_multiply_generic            2055 12.4    0.119    0.150   29.521   29.708
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.251   26.354
 qs_scf_loop_do_ot                   99  8.5    0.001    0.002   26.250   26.353
 ot_scf_mini                         99  9.5    0.003    0.004   24.629   24.719
 multiply_cannon                   2055 13.4    0.259    0.287   22.374   23.458
 multiply_cannon_loop              2055 14.4    0.889    0.909   21.006   21.645
 ot_mini                             99 10.5    0.001    0.001   13.987   14.106
 multiply_cannon_multrec          24660 15.4    4.242    6.965   12.689   13.823
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.286   12.382
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.015   12.285   12.382
 init_scf_loop                       11  6.9    0.003    0.026   11.638   11.638
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.859   10.946
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.824    9.921
 prepare_preconditioner              11  7.9    0.000    0.000    9.879    9.895
 make_preconditioner                 11  8.9    0.000    0.001    9.879    9.895
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.120    9.551
 dbcsr_mm_accdrv_process          52304 16.0    6.905    8.726    8.300    9.272
 sum_up_and_integrate               110 10.3    0.068    0.071    6.592    6.607
 integrate_v_rspace                 110 11.3    0.003    0.003    6.524    6.538
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.238    6.248
 calculate_rho_elec                 110  8.6    0.077    0.081    6.238    6.247
 mp_waitall_1                    121746 16.5    4.219    6.183    4.219    6.183
 qs_ot_get_p                        110 10.4    0.001    0.001    5.697    5.847
 init_scf_run                        11  5.9    0.000    0.001    5.839    5.839
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.838    5.839
 make_m2s                          4110 13.4    0.065    0.111    5.492    5.755
 make_images                       4110 14.4    0.583    0.747    5.346    5.614
 cp_fm_upper_to_full                 70 13.8    3.251    4.612    3.251    4.612
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.048    4.145
 apply_single                       110 13.6    0.000    0.000    4.048    4.145
 ot_diis_step                        99 11.5    0.011    0.011    4.127    4.127
 pw_transfer                       1331 11.6    0.065    0.074    3.947    3.975
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.922    3.936
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.841    3.872
 dbcsr_complete_redistribute        325 12.2    0.434    0.492    2.682    3.810
 density_rs2pw                      110  9.6    0.004    0.005    3.136    3.647
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.449    3.450
 grid_integrate_task_list           110 12.3    3.258    3.432    3.258    3.432
 fft_wrap_pw1pw2_140                451 13.1    0.202    0.212    3.298    3.334
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.255    3.308
 multiply_cannon_sync_h2d         24660 15.4    3.161    3.288    3.161    3.288
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.148    3.254
 multiply_cannon_metrocomm3       24660 15.4    0.036    0.037    1.383    3.243
 fft3d_ps                          1111 14.6    1.091    1.125    3.131    3.156
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.148    3.150
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.004    3.057
 wfi_extrapolate                     11  7.9    0.001    0.001    2.977    2.977
 make_images_data                  4110 15.4    0.047    0.051    2.654    2.958
 rs_pw_transfer                     902 11.9    0.010    0.011    2.435    2.956
 calculate_dm_sparse                110  9.5    0.001    0.001    2.910    2.936
 hybrid_alltoall_any               4261 16.3    0.120    0.460    2.357    2.921
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.749    2.847
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.839    2.842
 cp_fm_redistribute_end              48 14.0    1.420    2.812    1.422    2.813
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.757    2.797
 cp_fm_diag_elpa_base                48 14.0    1.310    2.677    1.388    2.788
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.766    2.770
 mp_alltoall_i22                    605 13.7    1.631    2.763    1.631    2.763
 cp_fm_cholesky_invert               11 10.9    2.728    2.738    2.728    2.738
 grid_collocate_task_list           110  9.6    2.184    2.437    2.184    2.437
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.284    2.285
 potential_pw2rs                    110 12.3    0.013    0.013    2.244    2.254
 mp_alltoall_d11v                  2046 13.8    1.835    2.228    1.835    2.228
 jit_kernel_multiply                 12 15.9    1.062    2.201    1.062    2.201
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.699    1.737
 cp_fm_cholesky_decompose            22 10.9    1.659    1.710    1.659    1.710
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.600    1.700
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.673    1.683
 mp_sum_l                          6514 12.8    1.013    1.624    1.013    1.624
 mp_waitany                       13376 13.8    1.080    1.589    1.080    1.589
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.523    1.539
 acc_transpose_blocks             24660 15.4    0.108    0.110    1.502    1.523
 multiply_cannon_metrocomm4       20550 15.4    0.057    0.060    0.841    1.484
 mp_allgather_i34                  2055 14.4    0.446    1.477    0.446    1.477
 mp_irecv_dv                      62702 16.1    0.742    1.409    0.742    1.409
 rs_pw_transfer_RS2PW_140           121 11.5    0.168    0.174    0.830    1.353
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.916000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=699.818182, yerr=14.211507
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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             834.183168E+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_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 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    0.012    0.027   56.186   56.186
 qs_mol_dyn_low                       1  2.0    0.003    0.003   55.961   55.971
 qs_forces                           11  3.9    0.002    0.002   55.897   55.898
 qs_energies                         11  4.9    0.001    0.001   52.183   52.188
 scf_env_do_scf                      11  5.9    0.000    0.001   43.894   43.894
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   35.972   35.973
 velocity_verlet                     10  3.0    0.001    0.001   31.518   31.521
 dbcsr_multiply_generic            2055 12.4    0.106    0.108   22.841   23.004
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.626   20.667
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.625   20.666
 ot_scf_mini                         99  9.5    0.002    0.002   19.387   19.418
 multiply_cannon                   2055 13.4    0.243    0.257   17.395   18.668
 multiply_cannon_loop              2055 14.4    0.322    0.333   16.043   16.378
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.144   12.193
 qs_ks_build_kohn_sham_matrix       110  9.3    0.040    0.059   12.143   12.193
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.793   10.838
 ot_mini                             99 10.5    0.001    0.001   10.485   10.514
 multiply_cannon_multrec           8220 15.4    3.206    4.724    7.421    8.729
 mp_waitall_1                    103326 16.6    6.164    7.882    6.164    7.882
 init_scf_loop                       11  6.9    0.000    0.000    7.874    7.875
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.631    6.663
 sum_up_and_integrate               110 10.3    0.079    0.081    6.630    6.643
 integrate_v_rspace                 110 11.3    0.003    0.003    6.550    6.563
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.435    6.449
 calculate_rho_elec                 110  8.6    0.115    0.116    6.434    6.449
 prepare_preconditioner              11  7.9    0.000    0.000    6.169    6.196
 make_preconditioner                 11  8.9    0.000    0.000    6.169    6.196
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.755    5.827
 init_scf_run                        11  5.9    0.000    0.001    5.131    5.131
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.131    5.131
 qs_ot_get_p                        110 10.4    0.001    0.001    4.985    5.020
 dbcsr_mm_accdrv_process          17442 15.9    2.764    3.447    4.085    5.006
 multiply_cannon_metrocomm3        8220 15.4    0.017    0.018    3.175    4.674
 make_m2s                          4110 13.4    0.038    0.040    4.161    4.400
 make_images                       4110 14.4    0.639    0.696    4.031    4.270
 pw_transfer                       1331 11.6    0.066    0.072    4.210    4.223
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.102    4.120
 ot_diis_step                        99 11.5    0.012    0.012    3.832    3.833
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.753    3.801
 apply_single                       110 13.6    0.000    0.000    3.753    3.801
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.638    3.642
 grid_integrate_task_list           110 12.3    3.346    3.570    3.346    3.570
 fft_wrap_pw1pw2_140                451 13.1    0.216    0.218    3.545    3.563
 density_rs2pw                      110  9.6    0.004    0.004    3.174    3.552
 fft3d_ps                          1111 14.6    1.148    1.171    3.345    3.359
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.333    3.334
 multiply_cannon_sync_h2d          8220 15.4    2.902    3.056    2.902    3.056
 cp_fm_cholesky_invert               11 10.9    2.999    3.002    2.999    3.002
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.815    2.816
 cp_fm_redistribute_end              48 14.0    0.718    2.789    0.722    2.789
 wfi_extrapolate                     11  7.9    0.001    0.001    2.770    2.770
 make_images_data                  4110 15.4    0.038    0.043    2.370    2.762
 cp_fm_diag_elpa_base                48 14.0    1.883    2.589    2.060    2.755
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.708    2.708
 hybrid_alltoall_any               4261 16.3    0.200    0.864    2.323    2.674
 rs_pw_transfer                     902 11.9    0.010    0.010    2.202    2.608
 grid_collocate_task_list           110  9.6    2.278    2.538    2.278    2.538
 calculate_dm_sparse                110  9.5    0.001    0.001    2.462    2.500
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.487    2.489
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.262    2.264
 potential_pw2rs                    110 12.3    0.015    0.016    2.161    2.168
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.144    2.162
 mp_alltoall_d11v                  2046 13.8    1.690    2.121    1.690    2.121
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.771    1.992
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    1.891    1.910
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.810    1.822
 cp_fm_cholesky_decompose            22 10.9    1.683    1.705    1.683    1.705
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.688    1.692
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.543    1.669
 mp_allgather_i34                  2055 14.4    0.540    1.620    0.540    1.620
 jit_kernel_multiply                  9 15.9    1.007    1.551    1.007    1.551
 dbcsr_complete_redistribute        325 12.2    0.555    0.583    1.434    1.524
 mp_waitany                        9240 13.8    1.060    1.485    1.060    1.485
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.425    1.436
 rs_gather_matrices                 110 12.3    0.326    0.364    0.953    1.361
 qs_create_task_list                 11  7.9    0.004    0.031    1.252    1.357
 generate_qs_task_list               11  8.9    0.379    0.446    1.247    1.357
 multiply_cannon_metrocomm4        6165 15.4    0.018    0.019    0.482    1.337
 mp_irecv_dv                      24056 15.7    0.457    1.297    0.457    1.297
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.170    1.208
 rs_pw_transfer_RS2PW_140           121 11.5    0.162    0.167    0.794    1.193
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.186000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=782.545455, yerr=11.324660
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               1.366065E+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_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.061    0.106   88.643   88.647
 qs_mol_dyn_low                       1  2.0    0.003    0.003   88.249   88.258
 qs_forces                           11  3.9    0.002    0.002   88.181   88.182
 qs_energies                         11  4.9    0.007    0.008   83.974   83.976
 scf_env_do_scf                      11  5.9    0.001    0.001   73.809   73.809
 velocity_verlet                     10  3.0    0.001    0.001   56.422   56.428
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   45.166   45.168
 dbcsr_multiply_generic            2055 12.4    0.125    0.127   28.703   28.734
 init_scf_loop                       11  6.9    0.000    0.000   28.569   28.572
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.484   26.520
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.483   26.519
 prepare_preconditioner              11  7.9    0.000    0.000   26.468   26.475
 make_preconditioner                 11  8.9    0.000    0.000   26.468   26.475
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.547   25.945
 ot_scf_mini                         99  9.5    0.002    0.002   24.716   24.745
 multiply_cannon                   2055 13.4    0.346    0.375   21.492   22.222
 multiply_cannon_loop              2055 14.4    0.341    0.342   19.689   20.096
 cp_fm_upper_to_full                 70 14.2   12.647   18.296   12.647   18.296
 rebuild_ks_matrix                  110  8.3    0.001    0.001   14.465   14.507
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.014   14.464   14.507
 ot_mini                             99 10.5    0.001    0.001   13.611   13.637
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.113   13.153
 dbcsr_complete_redistribute        325 12.2    1.034    1.055    7.544   10.757
 multiply_cannon_multrec           8220 15.4    4.374    4.589    9.603    9.712
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.491    9.705
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.905    9.099
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.010    9.041
 mp_alltoall_i22                    605 13.7    5.527    8.738    5.527    8.738
 mp_waitall_1                     84994 16.7    7.685    8.496    7.685    8.496
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.903    7.941
 calculate_rho_elec                 110  8.6    0.227    0.227    7.902    7.940
 sum_up_and_integrate               110 10.3    0.150    0.152    7.516    7.534
 integrate_v_rspace                 110 11.3    0.003    0.004    7.366    7.382
 make_m2s                          4110 13.4    0.043    0.043    5.452    5.969
 qs_ot_get_p                        110 10.4    0.001    0.001    5.877    5.897
 init_scf_run                        11  5.9    0.000    0.001    5.849    5.849
 scf_env_initial_rho_setup           11  6.9    0.012    0.013    5.849    5.849
 make_images                       4110 14.4    0.878    0.919    5.264    5.780
 pw_transfer                       1331 11.6    0.075    0.075    5.418    5.420
 cp_fm_cholesky_invert               11 10.9    5.345    5.350    5.345    5.350
 dbcsr_mm_accdrv_process          11614 15.7    3.222    3.597    5.087    5.339
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.301    5.303
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.725    5.180
 apply_single                       110 13.6    0.000    0.000    4.725    5.180
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    4.735    5.143
 fft_wrap_pw1pw2_140                451 13.1    0.222    0.223    4.601    4.605
 ot_diis_step                        99 11.5    0.015    0.015    4.578    4.578
 fft3d_ps                          1111 14.6    1.296    1.307    4.493    4.497
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    4.301    4.308
 multiply_cannon_sync_h2d          8220 15.4    3.948    3.955    3.948    3.955
 density_rs2pw                      110  9.6    0.004    0.004    3.916    3.937
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.855    3.856
 hybrid_alltoall_any               4261 16.3    0.258    0.560    3.032    3.809
 make_images_data                  4110 15.4    0.042    0.045    3.043    3.717
 grid_integrate_task_list           110 12.3    3.684    3.716    3.684    3.716
 qs_energies_init_hamiltonians       11  5.9    0.013    0.024    3.703    3.704
 wfi_extrapolate                     11  7.9    0.001    0.001    3.330    3.330
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.858    3.314
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.242    3.242
 cp_fm_diag_elpa_base                48 14.0    2.701    2.894    3.240    3.241
 calculate_dm_sparse                110  9.5    0.001    0.001    3.129    3.147
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.975    2.979
 grid_collocate_task_list           110  9.6    2.651    2.690    2.651    2.690
 potential_pw2rs                    110 12.3    0.021    0.022    2.575    2.582
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.471    2.484
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.399    2.413
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.384    2.385
 rs_pw_transfer                     902 11.9    0.011    0.011    2.331    2.364
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.210    2.262
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.089    2.175
 mp_alltoall_d11v                  2046 13.8    1.985    2.106    1.985    2.106
 cp_fm_cholesky_decompose            22 10.9    2.013    2.032    2.013    2.032
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.958    1.961
 qs_create_task_list                 11  7.9    0.007    0.014    1.908    1.955
 generate_qs_task_list               11  8.9    0.734    0.787    1.901    1.941
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.780    1.809
 jit_kernel_multiply                 10 15.4    1.661    1.800    1.661    1.800
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.647000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1214.363636, yerr=65.637119
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/15/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                      1.094965E+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              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             627.830784E+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            3175954870160
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  56898.
 MP_Allreduce        11228                    786.
 MP_Sync               170
 MP_Alltoall          2226                2533274.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 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    0.012    0.029  204.644  204.645
 qs_mol_dyn_low                       1  2.0    0.003    0.003  204.284  204.297
 qs_forces                           11  3.9    0.003    0.003  204.197  204.198
 qs_energies                         11  4.9    0.001    0.002  198.601  198.625
 scf_env_do_scf                      11  5.9    0.001    0.001  181.939  181.944
 scf_env_do_scf_inner_loop          117  6.6    0.002    0.008  161.148  161.150
 dbcsr_multiply_generic            2507 12.6    0.176    0.182  123.436  123.758
 velocity_verlet                     10  3.0    0.001    0.001  123.310  123.311
 qs_scf_new_mos                     117  7.6    0.001    0.001  120.737  120.940
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  120.736  120.940
 ot_scf_mini                        117  9.6    0.003    0.003  114.171  114.356
 multiply_cannon                   2507 13.6    0.235    0.243  100.359  101.935
 multiply_cannon_loop              2507 14.6    2.123    2.182   98.179   99.944
 ot_mini                            117 10.6    0.001    0.001   65.255   65.459
 multiply_cannon_multrec          60168 15.6   32.983   34.640   41.366   43.010
 qs_ot_get_derivative               117 11.6    0.001    0.001   40.561   40.744
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.941   34.195
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.940   34.194
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.530   30.788
 mp_waitall_1                    267128 16.5   28.076   30.512   28.076   30.512
 multiply_cannon_sync_h2d         60168 15.6   27.272   28.471   27.272   28.471
 qs_ot_get_p                        128 10.4    0.001    0.001   27.077   27.291
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.224   24.771
 apply_single                       128 13.6    0.001    0.001   24.224   24.770
 ot_diis_step                       117 11.6    0.007    0.008   24.295   24.296
 init_scf_loop                       11  6.9    0.000    0.000   20.714   20.715
 qs_ot_p2m_diag                      83 11.4    0.077    0.091   20.487   20.577
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   18.688   18.886
 cp_dbcsr_syevd                      83 12.4    0.004    0.005   17.945   17.946
 multiply_cannon_metrocomm3       60168 15.6    0.119    0.123   15.424   17.738
 prepare_preconditioner              11  7.9    0.000    0.000   16.065   16.119
 make_preconditioner                 11  8.9    0.000    0.000   16.065   16.119
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.271   15.455
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   15.076   15.082
 cp_fm_redistribute_end              83 14.4   11.914   14.997   11.927   15.003
 cp_fm_diag_elpa_base                83 14.4    3.028   14.616    3.061   14.734
 sum_up_and_integrate               128 10.3    0.089    0.107   14.446   14.463
 integrate_v_rspace                 128 11.3    0.003    0.004   14.356   14.379
 make_m2s                          5014 13.6    0.104    0.112   13.869   14.260
 make_images                       5014 14.6    0.401    0.420   13.687   14.084
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.909   14.028
 calculate_rho_elec                 128  8.7    0.045    0.064   13.909   14.027
 init_scf_run                        11  5.9    0.000    0.001   12.500   12.500
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.499   12.500
 density_rs2pw                      128  9.7    0.006    0.007    7.309   10.544
 cp_fm_cholesky_invert               11 10.9    9.218    9.226    9.218    9.226
 wfi_extrapolate                     11  7.9    0.001    0.001    9.195    9.195
 rs_pw_transfer                    1046 11.9    0.016    0.018    5.900    9.151
 mp_sum_l                          7870 13.0    7.941    9.024    7.941    9.024
 calculate_dm_sparse                128  9.5    0.001    0.001    8.364    8.526
 dbcsr_mm_accdrv_process         124484 16.2    3.321    3.462    7.947    8.470
 pw_transfer                       1547 11.6    0.077    0.101    8.075    8.320
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.013    7.869    8.118
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    7.955    8.089
 multiply_cannon_metrocomm1       60168 15.6    0.090    0.093    6.047    8.084
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.815    7.929
 make_images_data                  5014 15.6    0.068    0.074    6.798    7.702
 grid_integrate_task_list           128 12.3    7.103    7.567    7.103    7.567
 hybrid_alltoall_any               5200 16.5    0.291    2.257    5.954    7.472
 fft_wrap_pw1pw2_140                523 13.2    0.443    0.510    6.779    7.079
 fft3d_ps                          1291 14.7    2.105    2.879    6.658    6.832
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.634    6.641
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.804    5.909
 mp_waitany                       16020 13.9    2.676    5.908    2.676    5.908
 grid_collocate_task_list           128  9.7    4.554    5.789    4.554    5.789
 rs_pw_transfer_RS2PW_140           139 11.5    0.278    0.297    2.105    5.376
 mp_alltoall_d11v                  2415 14.1    4.149    5.308    4.149    5.308
 potential_pw2rs                    128 12.3    0.009    0.011    4.833    4.856
 cp_fm_cholesky_decompose            22 10.9    4.634    4.646    4.634    4.646
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.645000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.636364, yerr=6.414086
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410023282688       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444707676160       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796579E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.166472E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705500928       0.0%      0.0%    100.0%
 number of processed stacks               5925696       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1131.6
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             828.440576E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2385600
 MPI messages size (bytes):
  total size                         4.069300E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.705776E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70188               2295595008
     32768 < size <=   131072              716032              54973693952
    131072 < size <=  4194304             1363760            1386318135296
   4194304 < size <= 16777216              153648            1453843137296
  16777216 < size                           67056            1171888537600
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4083                  57228.
 MP_Allreduce        11247                    947.
 MP_Sync               168
 MP_Alltoall          1955                5620301.
 MP_SendRecv         11938                  47072.
 MP_ISendRecv        11938                  47072.
 MP_Wait             25718
 MP_comm_split          82
 MP_ISend            11660                 212488.
 MP_IRecv            11660                 212488.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.039  191.846  191.849
 qs_mol_dyn_low                       1  2.0    0.003    0.005  191.392  191.405
 qs_forces                           11  3.9    0.003    0.005  190.961  190.963
 qs_energies                         11  4.9    0.002    0.007  184.140  184.152
 scf_env_do_scf                      11  5.9    0.001    0.001  167.636  167.646
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  134.421  134.424
 velocity_verlet                     10  3.0    0.001    0.001  120.151  120.161
 dbcsr_multiply_generic            2485 12.5    0.182    0.188   96.339   97.595
 qs_scf_new_mos                     116  7.6    0.001    0.001   94.323   94.974
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   94.323   94.973
 ot_scf_mini                        116  9.6    0.004    0.004   89.555   90.234
 multiply_cannon                   2485 13.5    0.474    0.526   76.589   80.841
 multiply_cannon_loop              2485 14.5    1.243    1.297   73.607   76.376
 ot_mini                            116 10.6    0.001    0.001   49.500   50.126
 mp_waitall_1                    212858 16.6   24.328   37.363   24.328   37.363
 multiply_cannon_multrec          29820 15.5   21.774   25.782   31.388   35.672
 rebuild_ks_matrix                  127  8.3    0.001    0.001   33.224   33.628
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.019   33.224   33.627
 init_scf_loop                       11  6.9    0.006    0.028   33.127   33.129
 qs_ks_update_qs_env                127  7.6    0.001    0.001   29.888   30.256
 prepare_preconditioner              11  7.9    0.000    0.000   28.661   28.744
 make_preconditioner                 11  8.9    0.000    0.000   28.661   28.744
 multiply_cannon_metrocomm3       29820 15.5    0.094    0.098   15.674   28.503
 qs_ot_get_derivative               116 11.6    0.001    0.001   27.699   28.370
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.339   27.872
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   21.887   22.957
 apply_single                       127 13.6    0.001    0.001   21.886   22.957
 qs_ot_get_p                        127 10.4    0.001    0.001   22.056   22.892
 ot_diis_step                       116 11.6    0.014    0.015   21.636   21.638
 multiply_cannon_sync_h2d         29820 15.5   19.107   21.366   19.107   21.366
 qs_ot_p2m_diag                      82 11.4    0.185    0.212   17.333   17.372
 cp_fm_cholesky_invert               11 10.9   16.855   16.868   16.855   16.868
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   16.184   16.185
 make_m2s                          4970 13.5    0.088    0.093   14.124   15.382
 make_images                       4970 14.5    1.156    1.353   13.915   15.174
 sum_up_and_integrate               127 10.3    0.115    0.130   14.804   14.838
 integrate_v_rspace                 127 11.3    0.003    0.003   14.689   14.724
 qs_rho_update_rho_low              127  7.7    0.001    0.001   14.242   14.275
 calculate_rho_elec                 127  8.7    0.087    0.105   14.241   14.275
 cp_fm_diag_elpa                     82 13.4    0.000    0.001   13.023   13.033
 cp_fm_redistribute_end              82 14.4    7.602   12.956    7.615   12.961
 cp_fm_diag_elpa_base                82 14.4    5.110   12.453    5.325   12.806
 init_scf_run                        11  5.9    0.000    0.001   11.566   11.568
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   11.566   11.567
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   10.868   11.388
 multiply_cannon_metrocomm4       27335 15.5    0.093    0.107    3.766   10.516
 mp_irecv_dv                      68888 16.3    3.575   10.131    3.575   10.131
 density_rs2pw                      127  9.7    0.006    0.007    7.572   10.119
 make_images_data                  4970 15.5    0.064    0.072    8.548   10.060
 dbcsr_mm_accdrv_process          61726 16.2    4.571    5.414    9.076    9.699
 hybrid_alltoall_any               5155 16.4    0.340    1.505    7.450    9.398
 pw_transfer                       1535 11.6    0.087    0.111    9.047    9.129
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.822    8.909
 wfi_extrapolate                     11  7.9    0.001    0.001    8.396    8.396
 rs_pw_transfer                    1038 11.9    0.014    0.016    5.759    8.318
 fft_wrap_pw1pw2_140                519 13.2    0.469    0.518    7.771    7.861
 grid_integrate_task_list           127 12.3    7.094    7.732    7.094    7.732
 fft3d_ps                          1281 14.7    2.734    2.899    7.199    7.247
 cp_fm_cholesky_decompose            22 10.9    6.919    7.002    6.919    7.002
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.177    6.880
 calculate_dm_sparse                127  9.5    0.001    0.001    6.489    6.618
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.098    6.111
 mp_sum_l                          7804 13.0    3.867    5.900    3.867    5.900
 grid_collocate_task_list           127  9.7    4.666    5.822    4.666    5.822
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    5.328    5.396
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.219    5.380
 mp_alltoall_d11v                  2401 14.1    4.453    5.216    4.453    5.216
 potential_pw2rs                    127 12.3    0.014    0.016    5.109    5.133
 mp_waitany                       11660 13.9    2.485    5.083    2.485    5.083
 rs_pw_transfer_RS2PW_140           138 11.5    0.347    0.375    2.083    4.639
 mp_allgather_i34                  2485 14.5    1.562    4.501    1.562    4.501
 mp_sum_d                          4441 12.1    2.705    4.097    2.705    4.097
 dbcsr_complete_redistribute        393 12.7    0.785    0.888    3.159    3.984
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.849000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.727273, yerr=1.285649
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+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               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             929.955840E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931530938576
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  57335.
 MP_Allreduce        11226                    986.
 MP_Sync               170
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_comm_split          83
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.030  179.500  179.501
 qs_mol_dyn_low                       1  2.0    0.003    0.004  178.997  179.122
 qs_forces                           11  3.9    0.003    0.003  178.893  178.898
 qs_energies                         11  4.9    0.001    0.002  172.277  172.286
 scf_env_do_scf                      11  5.9    0.001    0.001  156.702  156.703
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  121.306  121.307
 velocity_verlet                     10  3.0    0.001    0.001  114.319  114.321
 dbcsr_multiply_generic            2507 12.6    0.183    0.189   82.296   83.342
 qs_scf_new_mos                     117  7.6    0.001    0.001   82.501   82.858
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   82.501   82.857
 ot_scf_mini                        117  9.6    0.003    0.004   78.357   78.755
 multiply_cannon                   2507 13.6    0.501    0.520   62.417   66.940
 multiply_cannon_loop              2507 14.6    0.855    0.882   59.378   61.897
 ot_mini                            117 10.6    0.001    0.001   43.236   43.608
 init_scf_loop                       11  6.9    0.000    0.000   35.295   35.297
 mp_waitall_1                    170520 16.6   25.248   34.729   25.248   34.729
 rebuild_ks_matrix                  128  8.3    0.001    0.001   31.131   31.549
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.017   31.130   31.548
 prepare_preconditioner              11  7.9    0.000    0.000   31.166   31.221
 make_preconditioner                 11  8.9    0.000    0.000   31.166   31.221
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.811   30.237
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.071   28.453
 multiply_cannon_multrec          20056 15.6   13.415   16.482   22.849   26.021
 multiply_cannon_metrocomm3       20056 15.6    0.061    0.065   15.302   24.377
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.394   23.780
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.973   21.031
 apply_single                       128 13.6    0.001    0.001   19.972   21.031
 qs_ot_get_p                        128 10.4    0.001    0.001   20.505   20.933
 ot_diis_step                       117 11.6    0.018    0.018   19.735   19.736
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   16.214   16.227
 make_m2s                          5014 13.6    0.080    0.085   14.848   15.873
 multiply_cannon_sync_h2d         20056 15.6   14.242   15.838   14.242   15.838
 make_images                       5014 14.6    1.180    1.256   14.614   15.639
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   15.187   15.188
 sum_up_and_integrate               128 10.3    0.134    0.145   14.903   14.931
 integrate_v_rspace                 128 11.3    0.003    0.004   14.769   14.797
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.626   14.654
 calculate_rho_elec                 128  8.7    0.132    0.147   14.626   14.653
 cp_fm_cholesky_invert               11 10.9   14.480   14.489   14.480   14.489
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   11.935   11.936
 cp_fm_redistribute_end              83 14.4    4.511   11.863    4.525   11.866
 cp_fm_diag_elpa_base                83 14.4    6.905   11.270    7.317   11.734
 make_images_data                  5014 15.6    0.061    0.068    9.216   10.696
 init_scf_run                        11  5.9    0.000    0.001   10.574   10.574
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.574   10.574
 hybrid_alltoall_any               5200 16.5    0.433    1.990    7.846    9.660
 density_rs2pw                      128  9.7    0.006    0.006    7.474    9.465
 pw_transfer                       1547 11.6    0.087    0.109    9.235    9.352
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    8.935    9.211
 multiply_cannon_metrocomm4       17549 15.6    0.061    0.071    3.478    9.137
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    9.009    9.135
 dbcsr_mm_accdrv_process          41502 16.2    4.705    5.978    8.892    9.065
 mp_irecv_dv                      50230 16.2    3.356    8.878    3.356    8.878
 fft_wrap_pw1pw2_140                523 13.2    0.476    0.521    7.922    8.058
 grid_integrate_task_list           128 12.3    7.279    7.941    7.279    7.941
 cp_fm_upper_to_full                105 14.5    5.834    7.552    5.834    7.552
 cp_fm_cholesky_decompose            22 10.9    7.453    7.483    7.453    7.483
 wfi_extrapolate                     11  7.9    0.001    0.001    7.435    7.435
 rs_pw_transfer                    1046 11.9    0.014    0.014    5.395    7.409
 fft3d_ps                          1291 14.7    2.666    2.901    7.274    7.356
 dbcsr_complete_redistribute        395 12.7    1.170    1.196    4.607    6.410
 calculate_dm_sparse                128  9.5    0.001    0.001    5.852    5.952
 grid_collocate_task_list           128  9.7    4.906    5.819    4.906    5.819
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.489    5.496
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.562    5.223
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.412    5.211
 mp_alltoall_d11v                  2415 14.1    4.378    5.014    4.378    5.014
 potential_pw2rs                    128 12.3    0.020    0.023    4.991    5.006
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.592    4.714
 mp_sum_l                          7870 13.0    3.208    4.658    3.208    4.658
 mp_allgather_i34                  2507 14.6    1.561    4.572    1.561    4.572
 mp_waitany                       11748 13.9    2.384    4.504    2.384    4.504
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.335    4.116
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.059    4.105
 rs_pw_transfer_RS2PW_140           139 11.5    0.332    0.362    1.948    3.956
 mp_alltoall_i22                    716 14.1    1.936    3.880    1.936    3.880
 qs_energies_init_hamiltonians       11  5.9    0.002    0.004    3.768    3.770
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.574    3.615
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.501000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=882.000000, yerr=9.184968
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430456039424       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1962800054272       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986255912960       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992003932160       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753958699008       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613072052224       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239176077312       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239176077312       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911132921856       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.233020E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.387242E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806383904       0.0%      0.0%    100.0%
 number of processed stacks               6026880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1129.3
 marketing flops                   145.651870E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.158300E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1153224
 MPI messages size (bytes):
  total size                         2.039489E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.768511E+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              322096              36390305792
    131072 < size <=  4194304              721976             792118951936
   4194304 < size <= 16777216               70800             669922227920
  16777216 < size                           30960             541065216000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4127                  56626.
 MP_Allreduce        11356                   1063.
 MP_Sync               172
 MP_Alltoall          1724               12509575.
 MP_SendRecv          5934                  75008.
 MP_ISendRecv         5934                  75008.
 MP_Wait             22612
 MP_comm_split          84
 MP_ISend            15064                 244788.
 MP_IRecv            15064                 244788.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.046    0.088  191.399  191.403
 qs_mol_dyn_low                       1  2.0    0.003    0.005  190.952  190.966
 qs_forces                           11  3.9    0.003    0.011  190.849  190.854
 qs_energies                         11  4.9    0.002    0.008  183.629  183.641
 scf_env_do_scf                      11  5.9    0.002    0.014  166.715  166.724
 velocity_verlet                     10  3.0    0.001    0.001  126.521  126.524
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  119.877  119.878
 qs_scf_new_mos                     118  7.6    0.001    0.001   81.539   81.865
 qs_scf_loop_do_ot                  118  8.6    0.001    0.002   81.538   81.865
 dbcsr_multiply_generic            2529 12.6    0.191    0.196   80.833   81.667
 ot_scf_mini                        118  9.6    0.003    0.004   77.026   77.316
 multiply_cannon                   2529 13.6    0.561    0.584   55.926   58.694
 multiply_cannon_loop              2529 14.6    1.193    1.221   52.212   54.011
 init_scf_loop                       11  6.9    0.001    0.005   46.704   46.705
 ot_mini                            118 10.6    0.001    0.001   43.492   43.780
 prepare_preconditioner              11  7.9    0.000    0.000   42.437   42.480
 make_preconditioner                 11  8.9    0.000    0.000   42.436   42.480
 make_full_inverse_cholesky          11  9.9    0.000    0.000   35.905   40.916
 multiply_cannon_multrec          30348 15.6   14.180   18.995   26.471   31.680
 rebuild_ks_matrix                  129  8.3    0.001    0.001   30.483   30.729
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.019   30.483   30.728
 mp_waitall_1                    149172 16.7   18.154   28.662   18.154   28.662
 qs_ks_update_qs_env                129  7.6    0.001    0.001   27.500   27.722
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.553   23.833
 make_m2s                          5058 13.6    0.095    0.101   20.490   21.488
 make_images                       5058 14.6    1.971    2.285   20.182   21.178
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   19.371   20.045
 apply_single                       129 13.6    0.001    0.001   19.371   20.045
 qs_ot_get_p                        129 10.4    0.001    0.001   19.631   19.967
 ot_diis_step                       118 11.6    0.018    0.019   19.813   19.815
 cp_fm_upper_to_full                106 14.7   11.001   16.324   11.001   16.324
 cp_fm_cholesky_invert               11 10.9   16.241   16.249   16.241   16.249
 multiply_cannon_metrocomm3       30348 15.6    0.047    0.050    7.042   15.837
 qs_ot_p2m_diag                      84 11.4    0.346    0.394   15.568   15.620
 sum_up_and_integrate               129 10.3    0.143    0.155   15.040   15.062
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.927   14.960
 calculate_rho_elec                 129  8.7    0.176    0.192   14.927   14.959
 integrate_v_rspace                 129 11.3    0.004    0.004   14.897   14.925
 cp_dbcsr_syevd                      84 12.4    0.005    0.006   14.267   14.268
 dbcsr_complete_redistribute        397 12.7    1.508    1.625    9.142   12.958
 make_images_data                  5058 15.6    0.065    0.070   11.082   12.791
 dbcsr_mm_accdrv_process          62780 16.2    7.469    9.144   11.860   12.668
 multiply_cannon_sync_h2d         30348 15.6   11.845   12.589   11.845   12.589
 copy_fm_to_dbcsr                   210 11.7    0.002    0.002    7.763   11.571
 hybrid_alltoall_any               5245 16.5    0.532    2.227    9.881   11.523
 cp_fm_diag_elpa                     84 13.4    0.000    0.001   11.122   11.125
 cp_fm_redistribute_end              84 14.4    1.923   11.044    1.938   11.050
 init_scf_run                        11  5.9    0.000    0.001   10.926   10.927
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.925   10.927
 cp_fm_diag_elpa_base                84 14.4    8.492   10.419    9.077   10.910
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.508   10.206
 pw_transfer                       1559 11.6    0.089    0.108    9.669    9.743
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.437    9.647
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    9.440    9.518
 mp_alltoall_i22                    720 14.1    5.610    9.466    5.610    9.466
 density_rs2pw                      129  9.7    0.006    0.006    7.292    8.543
 fft_wrap_pw1pw2_140                527 13.2    0.486    0.497    8.368    8.451
 grid_integrate_task_list           129 12.3    7.569    7.994    7.569    7.994
 multiply_cannon_metrocomm4       25290 15.6    0.076    0.088    2.817    7.818
 wfi_extrapolate                     11  7.9    0.001    0.001    7.754    7.754
 fft3d_ps                          1301 14.7    2.798    2.871    7.652    7.713
 cp_fm_cholesky_decompose            22 10.9    7.596    7.677    7.596    7.677
 mp_irecv_dv                      76751 16.2    2.669    7.540    2.669    7.540
 calculate_dm_sparse                129  9.5    0.001    0.001    6.235    6.312
 rs_pw_transfer                    1054 12.0    0.013    0.014    4.796    6.108
 mp_alltoall_d11v                  2429 14.1    5.020    6.067    5.020    6.067
 grid_collocate_task_list           129  9.7    5.125    5.862    5.125    5.862
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.433    5.481
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    5.165    5.277
 potential_pw2rs                    129 12.3    0.022    0.023    4.772    4.793
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.482    4.484
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.367    4.422
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.232    4.281
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.403000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.727273, yerr=25.251790
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963542011904       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019182452736       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019182452736       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796564E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.820057E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499488       0.0%      0.0%    100.0%
 number of processed stacks               1944496       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3448.5
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.531785E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  238560
 MPI messages size (bytes):
  total size                         1.321104E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.537828E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              112800              59139686400
   4194304 < size <= 16777216              104112             545846722560
  16777216 < size                           20064             716108490000
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8852                     52.
 MP_Alltoall          9584                 804353.
 MP_ISend            39716                2104723.
 MP_IRecv            39716                2103824.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3995                  58308.
 MP_Allreduce        10985                   1176.
 MP_Sync                86
 MP_Alltoall          1700               18828162.
 MP_SendRecv          3810                 122880.
 MP_ISendRecv         3810                 122880.
 MP_Wait             16000
 MP_ISend            10600                 423612.
 MP_IRecv            10600                 423612.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.067    0.098  174.969  174.975
 qs_mol_dyn_low                       1  2.0    0.003    0.004  174.470  174.493
 qs_forces                           11  3.9    0.012    0.043  174.344  174.354
 qs_energies                         11  4.9    0.009    0.010  166.788  166.806
 scf_env_do_scf                      11  5.9    0.001    0.001  149.278  149.283
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  113.453  113.456
 velocity_verlet                     10  3.0    0.001    0.001  113.435  113.440
 qs_scf_new_mos                     116  7.6    0.001    0.001   74.653   74.753
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   74.652   74.752
 dbcsr_multiply_generic            2485 12.5    0.180    0.186   74.059   74.631
 ot_scf_mini                        116  9.6    0.003    0.004   70.261   70.383
 multiply_cannon                   2485 13.5    0.579    0.620   54.739   58.686
 multiply_cannon_loop              2485 14.5    0.444    0.458   50.100   51.220
 ot_mini                            116 10.6    0.001    0.001   39.484   39.604
 init_scf_loop                       11  6.9    0.000    0.000   35.673   35.679
 mp_waitall_1                    124680 16.7   25.796   33.250   25.796   33.250
 prepare_preconditioner              11  7.9    0.000    0.000   31.695   31.740
 make_preconditioner                 11  8.9    0.000    0.000   31.695   31.740
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.953   30.091
 qs_ks_build_kohn_sham_matrix       127  9.3    0.018    0.019   29.953   30.090
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.516   29.781
 qs_ks_update_qs_env                127  7.6    0.001    0.001   27.206   27.331
 multiply_cannon_multrec           9940 15.5   10.362   15.780   17.967   21.810
 qs_ot_get_derivative               116 11.6    0.001    0.002   19.663   19.777
 ot_diis_step                       116 11.6    0.019    0.020   19.751   19.752
 multiply_cannon_metrocomm3        9940 15.5    0.023    0.025   12.705   19.702
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.313   19.668
 apply_single                       127 13.6    0.001    0.001   19.313   19.668
 cp_fm_cholesky_invert               11 10.9   18.110   18.116   18.110   18.116
 qs_ot_get_p                        127 10.4    0.001    0.001   17.954   18.103
 make_m2s                          4970 13.5    0.065    0.070   15.705   17.887
 make_images                       4970 14.5    2.259    2.787   15.402   17.584
 qs_rho_update_rho_low              127  7.7    0.001    0.001   15.514   15.554
 calculate_rho_elec                 127  8.7    0.257    0.267   15.513   15.553
 sum_up_and_integrate               127 10.3    0.179    0.188   15.083   15.130
 integrate_v_rspace                 127 11.3    0.004    0.004   14.904   14.961
 qs_ot_p2m_diag                      82 11.4    0.489    0.494   14.197   14.214
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   13.081   13.083
 make_images_data                  4970 15.5    0.052    0.059    9.524   12.129
 multiply_cannon_sync_h2d          9940 15.5   11.436   11.875   11.436   11.875
 hybrid_alltoall_any               5155 16.4    0.797    3.472    9.411   11.840
 init_scf_run                        11  5.9    0.000    0.001   10.645   10.645
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.645   10.645
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   10.070   10.081
 cp_fm_diag_elpa_base                82 14.4    9.830    9.897   10.063   10.074
 pw_transfer                       1535 11.6    0.085    0.093    9.925    9.959
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    9.702    9.744
 fft_wrap_pw1pw2_140                519 13.2    0.492    0.515    8.570    8.622
 grid_integrate_task_list           127 12.3    7.739    8.160    7.739    8.160
 cp_fm_cholesky_decompose            22 10.9    7.886    7.967    7.886    7.967
 density_rs2pw                      127  9.7    0.005    0.006    7.067    7.928
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    7.831    7.923
 fft3d_ps                          1281 14.7    2.685    2.772    7.872    7.895
 dbcsr_mm_accdrv_process          20590 16.1    2.636    3.492    7.237    7.890
 wfi_extrapolate                     11  7.9    0.001    0.001    7.385    7.385
 multiply_cannon_metrocomm1        9940 15.5    0.029    0.030    4.286    7.296
 mp_allgather_i34                  2485 14.5    2.857    6.908    2.857    6.908
 calculate_dm_sparse                127  9.5    0.001    0.001    6.212    6.289
 grid_collocate_task_list           127  9.7    5.353    6.012    5.353    6.012
 mp_alltoall_d11v                  2401 14.1    5.175    5.825    5.175    5.825
 dbcsr_complete_redistribute        393 12.7    2.114    2.167    5.245    5.574
 multiply_cannon_metrocomm4        7455 15.5    0.024    0.026    1.869    5.346
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    5.326    5.336
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.281    5.292
 mp_irecv_dv                      28618 15.9    1.831    5.257    1.831    5.257
 rs_pw_transfer                    1038 11.9    0.012    0.013    4.121    5.037
 potential_pw2rs                    127 12.3    0.026    0.027    4.578    4.595
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.222    4.262
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.562    3.853
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.718    3.754
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    3.432    3.715
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.650    3.662
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.566    3.628
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.499    3.535
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.975000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1417.090909, yerr=54.875818
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430456868864       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1960652570624       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986252263424       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992007581696       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753954734080       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       11613074706432       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239176888320       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239176888320       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911117062144       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.230858E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.785799E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806351296       0.0%      0.0%    100.0%
 number of processed stacks               1979920       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3437.7
 marketing flops                   145.648783E+12
 -------------------------------------------------------------------------------
 # multiplications                           2528
 max memory usage/rank               3.057750E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101120
 MPI messages size (bytes):
  total size                         1.144936E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.322546E+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               45608              35399925760
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592330608
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4069                  58204.
 MP_Allreduce        11170                   1510.
 MP_Sync                86
 MP_Alltoall          1724               36993574.
 MP_SendRecv          1806                 218624.
 MP_ISendRecv         1806                 218624.
 MP_Wait              9876
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.035    0.080  300.408  300.412
 qs_mol_dyn_low                       1  2.0    0.003    0.004  299.776  299.788
 qs_forces                           11  3.9    0.003    0.003  299.542  299.543
 qs_energies                         11  4.9    0.002    0.002  290.242  290.251
 scf_env_do_scf                      11  5.9    0.001    0.001  267.786  267.800
 velocity_verlet                     10  3.0    0.001    0.002  215.489  215.516
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  143.842  143.844
 init_scf_loop                       11  6.9    0.000    0.000  123.686  123.689
 prepare_preconditioner              11  7.9    0.000    0.000  118.484  118.514
 make_preconditioner                 11  8.9    0.000    0.000  118.483  118.514
 make_full_inverse_cholesky          11  9.9    0.000    0.000   95.247  115.589
 qs_scf_new_mos                     118  7.6    0.001    0.001   91.993   92.075
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   91.992   92.074
 ot_scf_mini                        118  9.6    0.004    0.004   87.167   87.203
 dbcsr_multiply_generic            2528 12.6    0.215    0.221   84.602   85.236
 cp_fm_upper_to_full                104 14.8   52.521   74.638   52.521   74.638
 multiply_cannon                   2528 13.6    0.711    0.739   59.337   59.880
 multiply_cannon_loop              2528 14.6    0.479    0.501   55.578   57.150
 ot_mini                            118 10.6    0.001    0.001   45.274   45.317
 dbcsr_complete_redistribute        393 12.7    3.973    4.022   28.874   41.202
 rebuild_ks_matrix                  129  8.3    0.001    0.001   39.111   39.194
 qs_ks_build_kohn_sham_matrix       129  9.3    0.018    0.018   39.110   39.193
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   25.496   37.767
 qs_ks_update_qs_env                129  7.6    0.001    0.001   36.075   36.159
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   23.193   35.294
 cp_fm_cholesky_invert               11 10.9   33.547   33.553   33.547   33.553
 mp_alltoall_i22                    716 14.1   21.011   33.503   21.011   33.503
 mp_waitall_1                    104540 16.8   28.963   32.797   28.963   32.797
 qs_ot_get_p                        129 10.4    0.001    0.001   26.142   26.222
 qs_ot_get_derivative               118 11.6    0.002    0.002   24.611   24.644
 qs_ot_p2m_diag                      82 11.4    0.867    0.872   22.021   22.047
 make_m2s                          5056 13.6    0.076    0.078   20.571   21.626
 make_images                       5056 14.6    3.817    3.943   20.089   21.148
 qs_rho_update_rho_low              129  7.7    0.001    0.001   21.026   21.039
 calculate_rho_elec                 129  8.7    0.487    0.487   21.025   21.039
 ot_diis_step                       118 11.6    0.022    0.023   20.624   20.624
 multiply_cannon_metrocomm3       10112 15.6    0.024    0.025   19.022   20.348
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   20.310   20.314
 sum_up_and_integrate               129 10.3    0.323    0.326   20.092   20.161
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.819   20.047
 apply_single                       129 13.6    0.001    0.001   19.818   20.046
 integrate_v_rspace                 129 11.3    0.004    0.004   19.768   19.835
 multiply_cannon_multrec          10112 15.6   10.597   12.421   18.193   18.265
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   17.118   17.119
 cp_fm_diag_elpa_base                82 14.4   12.814   14.354   17.113   17.113
 multiply_cannon_sync_h2d         10112 15.6   15.770   15.788   15.770   15.788
 hybrid_alltoall_any               5241 16.5    1.311    3.061   11.291   13.210
 make_images_data                  5056 15.6    0.061    0.065   11.186   13.157
 pw_transfer                       1559 11.6    0.094    0.095   12.485   12.493
 init_scf_run                        11  5.9    0.000    0.001   12.419   12.419
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.418   12.419
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011   12.248   12.257
 fft_wrap_pw1pw2_140                527 13.2    0.546    0.549   10.871   10.884
 fft3d_ps                          1301 14.7    2.762    2.771   10.270   10.276
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.441    9.469
 dbcsr_mm_accdrv_process          20930 16.1    3.895    5.842    7.355    9.174
 mp_alltoall_d11v                  2417 14.1    8.351    9.168    8.351    9.168
 wfi_extrapolate                     11  7.9    0.001    0.001    9.148    9.148
 cp_fm_cholesky_decompose            22 10.9    8.901    8.934    8.901    8.934
 grid_integrate_task_list           129 12.3    8.635    8.815    8.635    8.815
 density_rs2pw                      129  9.7    0.005    0.005    8.490    8.636
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    8.085    8.086
 calculate_dm_sparse                129  9.5    0.001    0.001    6.747    6.807
 grid_collocate_task_list           129  9.7    6.409    6.445    6.409    6.445
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.331    6.389
 rs_scatter_matrices                140  9.7    3.690    4.566    6.094    6.337
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.061    6.135
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.412000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2713.000000, yerr=172.184362
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               1.262232E+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                6805335.
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.064   85.198   85.199
 qs_energies                          1  2.0    0.000    0.000   84.669   84.681
 ls_scf                               1  3.0    0.000    0.000   83.755   83.767
 dbcsr_multiply_generic             111  6.7    0.015    0.015   72.738   72.931
 multiply_cannon                    111  7.7    0.018    0.022   55.947   57.082
 multiply_cannon_loop               111  8.7    0.210    0.226   52.550   53.901
 ls_scf_main                          1  4.0    0.000    0.000   52.449   52.450
 density_matrix_trs4                  2  5.0    0.002    0.003   46.899   46.961
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.253   28.254
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   27.128   27.186
 mp_waitall_1                     11031 10.9   22.491   25.244   22.491   25.244
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.019   25.037
 multiply_cannon_multrec           2664  9.7    8.165    8.941   15.593   17.450
 multiply_cannon_sync_h2d          2664  9.7   13.688   15.580   13.688   15.580
 make_m2s                           222  7.7    0.008    0.010   13.144   13.642
 make_images                        222  8.7    0.099    0.110   13.122   13.621
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.010    9.632   12.397
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.431    8.419
 make_images_data                   222  9.7    0.004    0.005    7.754    8.273
 dbcsr_mm_accdrv_process           4760 10.4    0.516    0.634    7.049    8.079
 hybrid_alltoall_any                227 10.6    0.214    1.836    6.625    7.861
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.329    7.243    6.329    7.243
 calculate_norms                   4752  9.8    5.544    6.201    5.544    6.201
 apply_matrix_preconditioner          6  5.3    0.001    0.001    5.039    5.189
 mp_sum_l                           807  5.4    3.130    4.883    3.130    4.883
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.060    3.689
 mp_irecv_dv                       6231 10.9    2.042    3.664    2.042    3.664
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.307    3.528
 make_images_sizes                  222  9.7    0.000    0.000    0.737    3.432
 mp_alltoall_i44                    222 10.7    0.737    3.431    0.737    3.431
 arnoldi_extremal                     4  6.8    0.000    0.000    3.243    3.272
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.242    3.271
 build_subspace                      16  8.4    0.009    0.012    3.147    3.149
 ls_scf_post                          1  4.0    0.000    0.000    3.054    3.065
 ls_scf_store_result                  1  5.0    0.000    0.000    2.843    2.884
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.298    2.775
 dbcsr_merge_single_wm              555 10.7    0.457    0.596    2.290    2.767
 make_images_pack                   222  9.7    2.209    2.625    2.211    2.626
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.338    2.580
 dbcsr_sort_data                    658 11.4    2.090    2.495    2.090    2.495
 dbcsr_matrix_vector_mult_local     304 10.0    2.067    2.464    2.069    2.466
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.307    2.418
 buffer_matrices_ensure_size        222  8.7    1.753    2.070    1.753    2.070
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.796    1.797
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.786    1.787
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.786    1.787
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.199000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               2.105033E+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_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.047    0.072   91.652   91.652
 qs_energies                          1  2.0    0.000    0.000   90.976   90.982
 ls_scf                               1  3.0    0.000    0.000   89.655   89.660
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.681   75.999
 multiply_cannon                    111  7.7    0.030    0.040   53.288   57.574
 ls_scf_main                          1  4.0    0.000    0.000   55.530   55.540
 multiply_cannon_loop               111  8.7    0.115    0.122   50.016   53.351
 density_matrix_trs4                  2  5.0    0.002    0.003   49.770   49.979
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.560   30.562
 mp_waitall_1                      9105 10.9   21.278   30.061   21.278   30.061
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.342   29.457
 multiply_cannon_multrec           1332  9.7   13.220   16.747   22.553   27.192
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.946   26.957
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.695   20.620
 make_m2s                           222  7.7    0.006    0.007   15.590   16.307
 make_images                        222  8.7    1.580    1.966   15.560   16.278
 dbcsr_mm_accdrv_process           4041 10.4    0.291    0.450    8.927   10.551
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.522   10.101    8.522   10.101
 make_images_data                   222  9.7    0.004    0.004    9.019    9.944
 hybrid_alltoall_any                227 10.6    0.521    2.483    8.414    9.525
 mp_sum_l                           807  5.4    5.504    8.894    5.504    8.894
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.215    7.356
 mp_irecv_dv                       3311 11.0    3.194    7.303    3.194    7.303
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.286    7.051
 calculate_norms                   2376  9.8    5.992    6.706    5.992    6.706
 multiply_cannon_sync_h2d          1332  9.7    4.800    5.840    4.800    5.840
 apply_matrix_preconditioner          6  5.3    0.001    0.002    5.052    5.245
 arnoldi_extremal                     4  6.8    0.000    0.000    4.605    4.623
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.605    4.623
 build_subspace                      16  8.4    0.014    0.021    4.352    4.355
 ls_scf_post                          1  4.0    0.000    0.000    3.565    3.572
 ls_scf_store_result                  1  5.0    0.000    0.000    3.266    3.382
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.021    3.125    3.357
 dbcsr_matrix_vector_mult_local     304 10.0    2.734    3.215    2.736    3.217
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.647    2.730
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    1.192    2.693
 mp_allgather_i34                   111  8.7    0.970    2.504    0.970    2.504
 make_images_pack                   222  9.7    2.026    2.411    2.028    2.413
 dbcsr_sort_data                    436 11.2    1.835    2.045    1.835    2.045
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.919    1.920
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.906    1.908
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.906    1.907
 dbcsr_data_new                    4174 10.1    1.610    1.846    1.610    1.846
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.652000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               2.749637E+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_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.071    0.138   95.288   95.289
 qs_energies                          1  2.0    0.000    0.000   94.397   94.409
 ls_scf                               1  3.0    0.002    0.007   92.880   92.891
 dbcsr_multiply_generic             111  6.7    0.016    0.017   77.303   77.612
 ls_scf_main                          1  4.0    0.000    0.000   58.386   58.393
 multiply_cannon                    111  7.7    0.040    0.100   53.058   57.134
 multiply_cannon_loop               111  8.7    0.099    0.106   49.477   53.556
 density_matrix_trs4                  2  5.0    0.002    0.003   52.404   52.569
 mp_waitall_1                      7281 11.0   24.283   34.404   24.283   34.404
 ls_scf_init_scf                      1  4.0    0.003    0.013   30.993   30.995
 ls_scf_init_matrix_S                 1  5.0    0.001    0.004   29.579   29.651
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.188   27.197
 multiply_cannon_multrec            888  9.7   12.571   15.136   21.198   24.273
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.319   23.305
 make_m2s                           222  7.7    0.006    0.007   17.289   18.567
 make_images                        222  8.7    1.971    2.278   17.250   18.526
 hybrid_alltoall_any                227 10.6    0.620    2.850    9.568   10.985
 make_images_data                   222  9.7    0.003    0.004   10.000   10.934
 dbcsr_mm_accdrv_process           3754 10.4    0.240    0.415    8.163    9.410
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.793    8.996    7.793    8.996
 mp_sum_l                           807  5.4    5.422    8.948    5.422    8.948
 multiply_cannon_sync_h2d           888  9.7    6.021    7.336    6.021    7.336
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.473    7.034
 mp_irecv_dv                       2335 11.1    2.457    6.967    2.457    6.967
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.259    6.961
 multiply_cannon_metrocomm1         888  9.7    0.002    0.003    3.588    6.667
 arnoldi_extremal                     4  6.8    0.000    0.000    5.105    5.117
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.105    5.117
 apply_matrix_preconditioner          6  5.3    0.001    0.001    4.865    5.075
 build_subspace                      16  8.4    0.014    0.020    4.799    4.803
 calculate_norms                   1584  9.8    4.263    4.581    4.263    4.581
 mp_allgather_i34                   111  8.7    1.414    3.927    1.414    3.927
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.020    3.469    3.786
 dbcsr_matrix_vector_mult_local     304 10.0    3.010    3.576    3.012    3.578
 ls_scf_post                          1  4.0    0.003    0.013    3.499    3.513
 ls_scf_store_result                  1  5.0    0.000    0.000    3.240    3.323
 ls_scf_dm_to_ks                      2  5.0    0.000    0.007    2.866    2.972
 dbcsr_sort_data                    325 11.1    1.907    2.215    1.907    2.215
 make_images_pack                   222  9.7    1.813    2.139    1.816    2.142
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.138    2.140
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.119    2.121
 qs_ks_build_kohn_sham_matrix         3  8.3    0.003    0.015    2.119    2.121
 make_images_sizes                  222  9.7    0.000    0.000    0.946    2.097
 mp_alltoall_i44                    222 10.7    0.946    2.097    0.946    2.097
 dbcsr_data_release                9322 10.9    1.303    1.926    1.303    1.926
 dbcsr_finalize                     304  7.8    0.026    0.032    1.612    1.920
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.289000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2198.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               3.329081E+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_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.081    0.118   97.508   97.510
 qs_energies                          1  2.0    0.000    0.000   96.718   96.724
 ls_scf                               1  3.0    0.007    0.029   95.029   95.038
 dbcsr_multiply_generic             111  6.7    0.017    0.023   78.659   78.915
 ls_scf_main                          1  4.0    0.000    0.000   59.086   59.097
 multiply_cannon                    111  7.7    0.049    0.120   51.695   56.073
 density_matrix_trs4                  2  5.0    0.002    0.003   52.884   53.044
 multiply_cannon_loop               111  8.7    0.115    0.126   46.680   50.035
 ls_scf_init_scf                      1  4.0    0.000    0.001   32.652   32.654
 ls_scf_init_matrix_S                 1  5.0    0.000    0.002   31.369   31.431
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   28.889   28.904
 mp_waitall_1                      6369 11.0   22.783   28.645   22.783   28.645
 multiply_cannon_multrec           1332  9.7   14.196   17.300   22.157   25.527
 make_m2s                           222  7.7    0.007    0.009   21.188   22.589
 make_images                        222  8.7    3.138    3.593   21.138   22.539
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    9.241   17.267
 make_images_data                   222  9.7    0.004    0.005   11.836   13.362
 hybrid_alltoall_any                227 10.6    0.799    3.810   11.275   12.950
 dbcsr_mm_accdrv_process           3641 10.4    0.205    0.408    7.597    9.145
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.220    8.729    7.220    8.729
 mp_sum_l                           807  5.4    4.227    8.373    4.227    8.373
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.167    6.586
 multiply_cannon_sync_h2d          1332  9.7    5.546    6.128    5.546    6.128
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.065    6.027
 mp_irecv_dv                       3229 10.9    2.043    5.952    2.043    5.952
 arnoldi_extremal                     4  6.8    0.000    0.000    5.232    5.249
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.232    5.249
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.538    5.057
 build_subspace                      16  8.4    0.014    0.021    4.895    4.904
 apply_matrix_preconditioner          6  5.3    0.002    0.002    4.603    4.821
 calculate_norms                   2376  9.8    4.191    4.544    4.191    4.544
 mp_allgather_i34                   111  8.7    2.139    4.469    2.139    4.469
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.020    3.585    3.872
 dbcsr_matrix_vector_mult_local     304 10.0    3.177    3.668    3.179    3.669
 dbcsr_sort_data                    658 11.4    3.144    3.386    3.144    3.386
 ls_scf_post                          1  4.0    0.001    0.006    3.284    3.292
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.888    3.176
 dbcsr_merge_single_wm              555 10.7    0.538    0.656    2.879    3.168
 ls_scf_dm_to_ks                      2  5.0    0.002    0.024    3.044    3.097
 ls_scf_store_result                  1  5.0    0.000    0.000    2.999    3.074
 dbcsr_data_release               10477 10.7    1.587    2.455    1.587    2.455
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.030    2.031
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.007    2.008
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.006    2.007    2.008
 dbcsr_finalize                     304  7.8    0.049    0.062    1.805    1.986
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.510000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2703.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               4.630790E+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_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.042    0.078  100.159  100.160
 qs_energies                          1  2.0    0.000    0.000   99.360   99.367
 ls_scf                               1  3.0    0.000    0.000   97.412   97.424
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.707   78.952
 ls_scf_main                          1  4.0    0.000    0.000   62.768   62.769
 multiply_cannon                    111  7.7    0.076    0.203   55.743   60.236
 density_matrix_trs4                  2  5.0    0.002    0.003   55.573   55.628
 multiply_cannon_loop               111  8.7    0.070    0.078   51.298   53.626
 mp_waitall_1                      5436 11.0   27.112   32.112   27.112   32.112
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.965   30.970
 ls_scf_init_matrix_S                 1  5.0    0.000    0.002   29.634   29.672
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.447   27.455
 multiply_cannon_multrec            444  9.7   14.140   16.512   21.269   24.093
 make_m2s                           222  7.7    0.004    0.005   17.888   20.328
 make_images                        222  8.7    3.719    4.419   17.826   20.268
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.600   16.613
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.079   15.081
 make_images_data                   222  9.7    0.003    0.004   10.234   12.494
 hybrid_alltoall_any                227 10.6    0.788    3.762    9.985   12.312
 multiply_cannon_sync_h2d           444  9.7    6.551    7.983    6.551    7.983
 dbcsr_mm_accdrv_process           3003 10.4    0.175    0.338    6.838    7.959
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.524    7.617    6.524    7.617
 mp_allgather_i34                   111  8.7    2.670    7.033    2.670    7.033
 arnoldi_extremal                     4  6.8    0.000    0.000    5.809    5.826
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.808    5.826
 build_subspace                      16  8.4    0.015    0.020    5.419    5.429
 mp_sum_l                           807  5.4    3.130    4.748    3.130    4.748
 apply_matrix_preconditioner          6  5.3    0.000    0.001    4.585    4.727
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.020    4.151    4.361
 dbcsr_matrix_vector_mult_local     304 10.0    3.664    4.145    3.666    4.147
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.618    3.894
 mp_irecv_dv                       1241 11.2    1.600    3.872    1.600    3.872
 calculate_norms                    792  9.8    3.548    3.731    3.548    3.731
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.603    3.691
 ls_scf_post                          1  4.0    0.000    0.000    3.679    3.686
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.202    3.648
 make_images_sizes                  222  9.7    0.000    0.000    1.011    3.610
 mp_alltoall_i44                    222 10.7    1.010    3.609    1.010    3.609
 ls_scf_store_result                  1  5.0    0.000    0.000    3.439    3.484
 dbcsr_finalize                     304  7.8    0.062    0.078    2.197    2.271
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.185    2.187
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.152    2.154
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.152    2.154
 dbcsr_merge_all                    275  8.9    0.473    0.522    2.045    2.109
 dbcsr_data_release               10123 10.8    1.330    2.022    1.330    2.022
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.160000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3633.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e06bd5b400cb74c2f9aca977c7c2ab82af71875_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               8.749638E+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_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.078    0.098  108.590  108.591
 qs_energies                          1  2.0    0.000    0.000  107.176  107.197
 ls_scf                               1  3.0    0.000    0.000  104.204  104.224
 dbcsr_multiply_generic             111  6.7    0.023    0.026   77.721   77.825
 ls_scf_main                          1  4.0    0.000    0.000   66.420   66.421
 density_matrix_trs4                  2  5.0    0.002    0.003   57.106   57.155
 multiply_cannon                    111  7.7    0.117    0.149   50.284   52.328
 multiply_cannon_loop               111  8.7    0.067    0.070   46.811   47.580
 ls_scf_init_scf                      1  4.0    0.000    0.000   34.123   34.125
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   32.432   32.442
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.613   29.623
 mp_waitall_1                      4527 11.1   22.535   26.173   22.535   26.173
 make_m2s                           222  7.7    0.005    0.005   23.882   24.887
 make_images                        222  8.7    4.576    4.959   23.776   24.779
 multiply_cannon_multrec            444  9.7   17.891   18.653   22.557   23.110
 hybrid_alltoall_any                227 10.6    1.657    3.619   12.936   15.650
 make_images_data                   222  9.7    0.003    0.003   13.141   15.581
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.816   11.361
 multiply_cannon_sync_h2d           444  9.7    8.843    8.892    8.843    8.892
 arnoldi_extremal                     4  6.8    0.000    0.000    7.331    7.342
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.331    7.342
 build_subspace                      16  8.4    0.026    0.036    6.792    6.802
 dbcsr_matrix_vector_mult           304  9.0    0.016    0.032    5.423    5.578
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.260    5.351
 apply_matrix_preconditioner          6  5.3    0.001    0.001    5.030    5.283
 dbcsr_matrix_vector_mult_local     304 10.0    4.954    5.246    4.956    5.248
 dbcsr_mm_accdrv_process           1814 10.4    0.231    0.327    4.499    4.647
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.199    4.326    4.199    4.326
 ls_scf_post                          1  4.0    0.000    0.000    3.661    3.681
 mp_allgather_i34                   111  8.7    1.120    3.527    1.120    3.527
 make_images_sizes                  222  9.7    0.000    0.000    1.427    3.455
 mp_alltoall_i44                    222 10.7    1.427    3.455    1.427    3.455
 ls_scf_store_result                  1  5.0    0.000    0.000    3.414    3.420
 calculate_norms                    792  9.8    3.244    3.275    3.244    3.275
 dbcsr_finalize                     304  7.8    0.082    0.089    3.082    3.157
 qs_energies_init_hamiltonians        1  3.0    0.032    0.037    2.941    2.942
 dbcsr_merge_all                    275  8.9    0.890    0.910    2.868    2.937
 dbcsr_complete_redistribute          5  7.6    1.448    1.488    2.780    2.875
 dbcsr_data_release               12724 10.6    2.337    2.869    2.337    2.869
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.621    2.623
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.555    2.557
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.555    2.557
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.415    2.516
 dbcsr_sort_data                    325 11.1    2.439    2.501    2.439    2.501
 dbcsr_new_transposed                 4  7.5    0.243    0.253    2.238    2.244
 dbcsr_frobenius_norm                74  6.6    2.056    2.129    2.182    2.224
 dbcsr_add_d                        103  6.2    0.000    0.000    2.131    2.200
 dbcsr_add_anytype                  103  7.2    0.860    0.891    2.131    2.200
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.591000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6809.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 5e06bd5b400cb74c2f9aca977c7c2ab82af71875
Summary: empty
Status: OK