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


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 GIT Revision: d3f223ab808785118aa8f0a47e0c6d072683d8a1


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
#              HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
#              PLUMED 2.9.0, SPGLIB 1.16.2, LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 25.01.2024
#
# \
   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-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
#USE_DEEPMD     := 2.2.7
#USE_SIRIUS     := 7.5.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
#LIBVDWXC_VER   := 0.4.0
#SPFFT_VER      := 1.0.6
#SPLA_VER       := 1.5.5
# 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_DEEPMD),)
   USE_DEEPMD       := $(strip $(USE_DEEPMD))
   DEEPMD_INC       := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include
   DEEPMD_LIB       := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib
   CFLAGS         += -I$(DEEPMD_INC)
   DFLAGS         += -D__DEEPMD
   LIBS           += $(DEEPMD_LIB)/libdeepmd.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_c.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_cc.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_op.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_op_cuda.so
   LIBS           += $(DEEPMD_LIB)/libtensorflow_cc.so.2
   LIBS           += $(DEEPMD_LIB)/libtensorflow_framework.so.2
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_LIBGRPP),)
   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
   CFLAGS         += -I$(LIBGRPP_INC)
   DFLAGS         += -D__LIBGRPP
   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.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))
   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__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
endif

ifneq ($(USE_HDF5),)
   USE_HDF5       := $(strip $(USE_HDF5))
   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
   CFLAGS         += -I$(HDF5_INC)
   DFLAGS         += -D__HDF5
   LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
   LIBS           += $(HDF5_LIB)/libhdf5_hl.a
   LIBS           += $(HDF5_LIB)/libhdf5.a
endif

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/01
 job id: 51843407
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/02
 job id: 51843408
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/03
 job id: 51843409
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/04
 job id: 51843410
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/05
 job id: 51843411
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/06
 job id: 51843413
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/07
 job id: 51843414
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/08
 job id: 51843416
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/09
 job id: 51843418
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/10
 job id: 51843421
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/11
 job id: 51843422
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/12
 job id: 51843423
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/13
 job id: 51843424
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/14
 job id: 51843426
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/15
 job id: 51843427
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/16
 job id: 51843429
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/17
 job id: 51843430
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/18
 job id: 51843431
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/19
 job id: 51843432
 --- 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/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/20
 job id: 51843433
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/21
 job id: 51843434
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/22
 job id: 51843435
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/23
 job id: 51843436
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/24
 job id: 51843437
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/25
 job id: 51843438
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/26
 job id: 51843439
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 20
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/27
 job id: 51843440
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (64n/12r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (64n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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                 172669.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.039  139.184  139.185
 farming_run                          1  2.0  138.472  138.473  139.136  139.136
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.537331E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.005    0.024  119.969  119.969
 qs_energies                          1  2.0    0.103    0.163  119.772  119.776
 mp2_main                             1  3.0    0.000    0.000  117.572  117.641
 mp2_gpw_main                         1  4.0    0.049    0.060  116.481  116.484
 mp2_ri_gpw_compute_in                1  5.0    0.174    0.185   97.466   97.858
 mp2_ri_gpw_compute_in_loop           1  6.0    0.003    0.004   57.324   57.714
 mp2_eri_3c_integrate_gpw           272  7.0    0.151    0.166   43.773   48.910
 get_2c_integrals                     1  6.0    0.044    0.056   39.491   39.968
 integrate_v_rspace                 273  8.0    0.444    0.459   25.549   30.084
 fft_wrap_pw1pw2                   5465 10.4    0.067    0.070   28.044   28.614
 grid_integrate_task_list           273  9.0   20.784   26.263   20.784   26.263
 fft_wrap_pw1pw2_100               2178 11.4    1.322    1.449   25.495   26.080
 compute_2c_integrals                 1  7.0    0.002    0.002   21.357   21.382
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.004   20.829   21.088
 mp2_eri_2c_integrate_gpw             1  9.0    2.404    2.429   20.827   21.084
 rpa_ri_compute_en                    1  5.0    0.019    0.023   18.888   19.029
 cp_fm_cholesky_decompose            12  8.2   18.084   18.573   18.084   18.573
 fft3d_s                           5443 12.4   16.809   17.477   16.830   17.498
 cholesky_decomp                      1  7.0    0.000    0.000   16.937   17.430
 ao_to_mo_and_store_B_mult_1        272  7.0   10.766   15.304   10.766   15.304
 calculate_wavefunction             272  8.0    5.468    5.611   12.921   13.811
 calc_potential_gpw                 544  9.5    0.004    0.004   10.816   11.600
 rpa_num_int                          1  6.0    0.003    0.049   10.801   10.811
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.688   10.718
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    9.782   10.496
 potential_pw2rs                    545 10.0    0.106    0.108    8.484   10.353
 calc_mat_Q                           8  8.0    0.000    0.000    9.494    9.598
 contract_S_to_Q                      8  9.0    0.000    0.000    8.920    9.027
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.497    8.660
 parallel_gemm_fm_cosma              14 10.1    8.497    8.659    8.497    8.659
 collocate_single_gaussian          272 10.0    0.039    0.042    7.832    8.603
 create_integ_mat                     1  6.0    0.024    0.038    7.603    7.613
 array2fm                             1  7.0    0.000    0.000    6.663    7.042
 pw_gather_s                       2722 12.2    3.992    4.920    3.992    4.920
 pw_poisson_solve                   545 10.5    0.010    0.010    4.623    4.812
 pw_scatter_s                      2720 12.7    4.445    4.728    4.445    4.728
 pw_poisson_set                     548 11.5    0.018    0.018    3.321    3.497
 array2fm_buffer_send                 1  8.0    2.934    3.097    2.934    3.097
 pw_copy                           4911 11.6    2.591    2.762    2.591    2.762
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=116.484453, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2794.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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                 200775.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.049  529.178  529.191
 farming_run                          1  2.0  528.212  528.218  529.040  529.043
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.265738E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              757                 478553.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77
 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    0.013    0.045  324.531  324.533
 qs_energies                          1  2.0    0.005    0.014  324.274  324.275
 mp2_main                             1  3.0    0.000    0.000  209.519  209.525
 mp2_gpw_main                         1  4.0    0.049    0.073  208.611  208.618
 mp2_ri_gpw_compute_en                1  5.0    0.038    0.040  128.554  130.714
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.744    1.860  126.824  126.830
 scf_env_do_scf                       1  3.0    0.000    0.000  114.461  114.462
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.520  113.527
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.518  113.525
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.062  113.518  113.525
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.161  113.165
 integrate_four_center                4  9.0    0.154    0.471  113.160  113.164
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.463    0.496  110.934  112.027
 local_gemm                         172  8.0  110.470  111.556  110.470  111.556
 integrate_four_center_main           4 10.0    0.129    0.596  102.233  104.591
 integrate_four_center_bin          265 11.0  102.104  104.583  102.104  104.583
 init_scf_loop                        1  4.0    0.000    0.000   96.511   96.512
 mp2_ri_gpw_compute_in                1  5.0    0.065    0.068   79.907   81.002
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   56.702   57.800
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.161   44.547   49.376
 integrate_v_rspace                  95  8.0    0.400    0.566   28.182   32.847
 fft_wrap_pw1pw2                   1868 10.4    0.029    0.037   30.509   31.069
 ao_to_mo_and_store_B_mult_1         91  7.0   10.492   29.143   10.492   29.143
 fft_wrap_pw1pw2_100                730 11.4    0.645    0.767   28.223   28.736
 grid_integrate_task_list            95  9.0   23.481   28.370   23.481   28.370
 get_2c_integrals                     1  6.0    0.002    0.005   23.115   23.141
 compute_2c_integrals                 1  7.0    0.002    0.003   22.093   22.100
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   21.748   21.961
 mp2_eri_2c_integrate_gpw             1  9.0    1.722    1.844   21.747   21.960
 fft3d_s                           1823 12.4   19.214   19.967   19.228   19.981
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.001   17.948   17.948
 calc_potential_gpw                 182  9.5    0.002    0.002   12.323   13.326
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001   10.717   11.339
 calculate_wavefunction              91  8.0    2.032    2.069   10.051   10.865
 potential_pw2rs                    186 10.0    0.033    0.034    9.085   10.441
 mp2_ri_gpw_compute_en_comm          22  7.0    0.495    0.522    8.041    9.015
 collocate_single_gaussian           91 10.0    0.018    0.022    8.325    8.961
 mp_sendrecv_dm3                   2068  8.0    6.089    7.089    6.089    7.089
 integrate_four_center_load           4 10.0    0.000    0.000    6.749    6.753
 hfx_load_balance                     1 11.0    0.000    0.000    6.749    6.753
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=208.610211, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1519.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             446.816256E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62379.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.050    0.089   56.619   56.650
 qs_mol_dyn_low                       1  2.0    0.006    0.011   56.079   56.094
 qs_forces                           11  3.9    0.002    0.003   55.991   55.995
 qs_energies                         11  4.9    0.003    0.011   54.497   54.515
 scf_env_do_scf                      11  5.9    0.000    0.001   48.330   48.330
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.009   46.141   46.142
 qs_scf_new_mos                     108  7.5    0.000    0.001   35.788   36.138
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   35.787   36.138
 dbcsr_multiply_generic            2286 12.5    0.095    0.099   35.104   35.740
 ot_scf_mini                        108  9.5    0.002    0.002   34.052   34.244
 multiply_cannon                   2286 13.5    0.187    0.193   26.790   28.416
 multiply_cannon_loop              2286 14.5    1.815    1.914   26.061   27.695
 velocity_verlet                     10  3.0    0.003    0.006   26.729   26.730
 ot_mini                            108 10.5    0.001    0.001   20.766   21.032
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.690   17.902
 mp_waitall_1                    245248 16.5    9.127   15.349    9.127   15.349
 multiply_cannon_metrocomm3       54864 15.5    0.072    0.078    6.369   13.242
 multiply_cannon_multrec          54864 15.5    3.617    5.637    7.578   10.928
 qs_ot_get_p                        119 10.4    0.001    0.002    8.585    8.866
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.054    8.206
 qs_ks_build_kohn_sham_matrix       119  9.3    0.011    0.016    8.053    8.205
 mp_sum_l                          7287 12.8    6.235    8.082    6.235    8.082
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.104    7.239
 multiply_cannon_sync_h2d         54864 15.5    5.115    6.896    5.115    6.896
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    6.329    6.436
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.924    6.365
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.576    5.617
 dbcsr_mm_accdrv_process          76910 16.1    1.845    2.885    3.876    5.538
 init_scf_run                        11  5.9    0.002    0.013    4.826    4.827
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    4.825    4.827
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    4.679    4.679
 sum_up_and_integrate               119 10.3    0.001    0.003    4.551    4.559
 integrate_v_rspace                 119 11.3    0.002    0.003    4.540    4.550
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.309    4.445
 calculate_rho_elec                 119  8.7    0.011    0.018    4.309    4.445
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.439    4.439
 cp_fm_redistribute_end              50 14.0    2.261    4.404    2.269    4.409
 cp_fm_diag_elpa_base                50 14.0    2.132    4.293    2.137    4.296
 multiply_cannon_metrocomm1       54864 15.5    0.058    0.065    2.001    3.234
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.943    3.186
 apply_single                       119 13.6    0.000    0.000    2.943    3.186
 calculate_dm_sparse                119  9.5    0.000    0.000    3.001    3.176
 acc_transpose_blocks             54864 15.5    0.227    0.245    2.269    2.806
 ot_diis_step                       108 11.5    0.006    0.006    2.765    2.766
 jit_kernel_multiply                 13 15.8    1.969    2.586    1.969    2.586
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.509    2.577
 calculate_first_density_matrix       1  7.0    0.001    0.005    2.552    2.557
 density_rs2pw                      119  9.7    0.003    0.004    2.273    2.361
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.295    2.297
 wfi_extrapolate                     11  7.9    0.002    0.015    2.178    2.178
 init_scf_loop                       11  6.9    0.001    0.008    2.166    2.170
 grid_integrate_task_list           119 12.3    2.023    2.121    2.023    2.121
 mp_sum_d                          4139 12.0    1.484    2.090    1.484    2.090
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.979    2.033
 potential_pw2rs                    119 12.3    0.004    0.004    1.895    1.912
 make_m2s                          4572 13.5    0.053    0.055    1.836    1.896
 make_images                       4572 14.5    0.133    0.138    1.755    1.814
 fft_wrap_pw1pw2                   1201 11.6    0.011    0.013    1.691    1.769
 transfer_rs2pw                     487 10.6    0.006    0.006    1.477    1.597
 mp_alltoall_d11v                  2130 13.8    1.446    1.593    1.446    1.593
 fft3d_ps                          1201 13.6    0.369    0.470    1.467    1.536
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.433    1.462
 acc_transpose_blocks_sync       164592 16.5    1.209    1.440    1.209    1.440
 grid_collocate_task_list           119  9.7    1.351    1.425    1.351    1.425
 transfer_pw2rs                     487 13.2    0.005    0.006    1.402    1.416
 mp_waitany                       12084 13.8    1.286    1.415    1.286    1.415
 fft_wrap_pw1pw2_140                487 12.2    0.048    0.053    1.301    1.382
 dbcsr_dot_sd                      1205 11.9    0.047    0.057    0.815    1.223
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.650000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=426.181818, yerr=1.028519
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             484.990976E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62658.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060
 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    0.024    0.088   40.174   40.174
 qs_mol_dyn_low                       1  2.0    0.014    0.102   39.866   39.873
 qs_forces                           11  3.9    0.003    0.005   39.711   39.714
 qs_energies                         11  4.9    0.002    0.002   38.019   38.027
 scf_env_do_scf                      11  5.9    0.000    0.001   32.472   32.472
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   29.953   29.953
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   22.616   22.969
 qs_scf_new_mos                     108  7.5    0.001    0.001   21.122   21.343
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   21.121   21.342
 ot_scf_mini                        108  9.5    0.002    0.003   20.182   20.347
 velocity_verlet                     10  3.0    0.012    0.032   18.803   18.809
 multiply_cannon                   2286 13.5    0.210    0.217   17.234   18.681
 multiply_cannon_loop              2286 14.5    1.187    1.250   16.041   17.543
 ot_mini                            108 10.5    0.001    0.001   12.471   12.704
 mp_waitall_1                    200699 16.5    5.782   11.082    5.782   11.082
 qs_ot_get_derivative               108 11.5    0.001    0.001   10.088   10.257
 multiply_cannon_metrocomm3       27432 15.5    0.071    0.074    4.097    9.750
 multiply_cannon_multrec          27432 15.5    1.832    4.140    6.263    9.212
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.900    7.035
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.900    7.035
 dbcsr_mm_accdrv_process          47894 16.0    3.551    5.741    4.350    6.497
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.072    6.195
 qs_ot_get_p                        119 10.4    0.002    0.003    4.759    4.984
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.698    4.616
 init_scf_run                        11  5.9    0.000    0.001    4.303    4.304
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.303    4.304
 mp_sum_l                          7287 12.8    2.137    4.139    2.137    4.139
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.080    4.070
 apply_single                       119 13.6    0.000    0.000    3.080    4.069
 sum_up_and_integrate               119 10.3    0.001    0.001    3.764    3.771
 integrate_v_rspace                 119 11.3    0.002    0.003    3.750    3.757
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.723    3.750
 calculate_rho_elec                 119  8.7    0.021    0.024    3.722    3.749
 make_m2s                          4572 13.5    0.052    0.053    2.791    3.110
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    3.027    3.046
 make_images                       4572 14.5    0.206    0.244    2.702    3.023
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.719    2.720
 jit_kernel_multiply                 13 16.3    0.742    2.623    0.742    2.623
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.615    2.616
 init_scf_loop                       11  6.9    0.000    0.000    2.497    2.498
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.401    2.487
 ot_diis_step                       108 11.5    0.011    0.011    2.335    2.336
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.258    2.259
 calculate_dm_sparse                119  9.5    0.000    0.001    2.151    2.236
 cp_fm_redistribute_end              50 14.0    1.145    2.229    1.148    2.231
 multiply_cannon_sync_h2d         27432 15.5    1.685    2.204    1.685    2.204
 cp_fm_diag_elpa_base                50 14.0    1.052    2.134    1.079    2.172
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.147    2.150
 acc_transpose_blocks             27432 15.5    0.117    0.123    1.713    2.086
 density_rs2pw                      119  9.7    0.003    0.004    2.018    2.081
 grid_integrate_task_list           119 12.3    1.839    1.958    1.839    1.958
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.865    1.904
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.014    1.750    1.781
 make_images_data                  4572 15.5    0.047    0.053    1.276    1.653
 prepare_preconditioner              11  7.9    0.000    0.000    1.594    1.620
 make_preconditioner                 11  8.9    0.000    0.000    1.594    1.620
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.492    1.548
 wfi_extrapolate                     11  7.9    0.001    0.001    1.521    1.521
 hybrid_alltoall_any               4725 16.4    0.054    0.115    1.142    1.516
 potential_pw2rs                    119 12.3    0.006    0.006    1.498    1.507
 fft3d_ps                          1201 13.6    0.512    0.566    1.469    1.500
 mp_alltoall_d11v                  2130 13.8    1.288    1.414    1.288    1.414
 fft_wrap_pw1pw2_140                487 12.2    0.048    0.050    1.345    1.377
 grid_collocate_task_list           119  9.7    1.288    1.340    1.288    1.340
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.327    1.336
 transfer_rs2pw                     487 10.6    0.005    0.006    1.235    1.297
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.224    1.273
 mp_sum_d                          4139 12.0    0.559    1.047    0.559    1.047
 mp_allgather_i34                  2286 14.5    0.614    1.015    0.614    1.015
 acc_transpose_blocks_kernels     27432 16.5    0.193    0.283    0.750    1.003
 transfer_pw2rs                     487 13.2    0.004    0.005    0.988    0.999
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.962    0.965
 acc_transpose_blocks_sync        82296 16.5    0.820    0.942    0.820    0.942
 make_images_sizes                 4572 15.5    0.005    0.005    0.649    0.915
 mp_alltoall_i44                   4572 16.5    0.644    0.910    0.644    0.910
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.886    0.899
 mp_alltoall_z22v                  1201 15.6    0.735    0.808    0.735    0.808
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.174000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=461.636364, yerr=2.267266
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             514.244608E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63490.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                1607811.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.048    0.081   34.526   34.546
 qs_mol_dyn_low                       1  2.0    0.009    0.053   33.648   33.656
 qs_forces                           11  3.9    0.002    0.003   33.295   33.297
 qs_energies                         11  4.9    0.011    0.078   31.668   31.723
 scf_env_do_scf                      11  5.9    0.001    0.002   26.612   26.612
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   24.006   24.007
 dbcsr_multiply_generic            2286 12.5    0.093    0.097   17.258   17.319
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.099   16.114
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.099   16.114
 velocity_verlet                     10  3.0    0.064    0.168   15.986   16.003
 ot_scf_mini                        108  9.5    0.002    0.004   15.327   15.339
 multiply_cannon                   2286 13.5    0.192    0.197   13.842   14.517
 multiply_cannon_loop              2286 14.5    0.861    0.907   13.030   13.735
 ot_mini                            108 10.5    0.001    0.001    9.310    9.320
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.808    7.818
 multiply_cannon_multrec          18288 15.5    1.897    2.868    6.990    7.280
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.156    6.171
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.155    6.171
 dbcsr_mm_accdrv_process          38222 16.0    4.935    5.724    4.999    5.790
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.433    5.449
 mp_waitall_1                    158411 16.6    2.844    3.930    2.844    3.930
 qs_ot_get_p                        119 10.4    0.002    0.004    3.738    3.765
 init_scf_run                        11  5.9    0.001    0.007    3.704    3.705
 scf_env_initial_rho_setup           11  6.9    0.003    0.013    3.703    3.705
 sum_up_and_integrate               119 10.3    0.001    0.001    3.666    3.672
 integrate_v_rspace                 119 11.3    0.003    0.003    3.654    3.661
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.989    3.534
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.354    3.358
 calculate_rho_elec                 119  8.7    0.031    0.031    3.354    3.358
 init_scf_loop                       11  6.9    0.001    0.004    2.587    2.588
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.523    2.530
 multiply_cannon_metrocomm3       18288 15.5    0.047    0.049    1.485    2.397
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.961    2.362
 apply_single                       119 13.6    0.000    0.000    1.961    2.362
 calculate_first_density_matrix       1  7.0    0.001    0.005    2.309    2.313
 cp_dbcsr_syevd                      50 12.0    0.003    0.005    2.212    2.213
 make_m2s                          4572 13.5    0.044    0.045    1.989    2.146
 make_images                       4572 14.5    0.192    0.206    1.904    2.061
 density_rs2pw                      119  9.7    0.004    0.006    1.911    1.980
 cp_fm_diag_elpa                     50 13.0    0.000    0.001    1.935    1.947
 cp_fm_diag_elpa_base                50 14.0    1.908    1.925    1.932    1.944
 grid_integrate_task_list           119 12.3    1.811    1.901    1.811    1.901
 calculate_dm_sparse                119  9.5    0.000    0.001    1.868    1.878
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.829    1.842
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.799    1.803
 prepare_preconditioner              11  7.9    0.000    0.000    1.797    1.800
 make_preconditioner                 11  8.9    0.000    0.003    1.797    1.800
 acc_transpose_blocks             18288 15.5    0.081    0.083    1.706    1.765
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.014    1.739    1.753
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.652    1.733
 mp_sum_l                          7287 12.8    1.192    1.635    1.192    1.635
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.567    1.573
 ot_diis_step                       108 11.5    0.011    0.012    1.486    1.486
 potential_pw2rs                    119 12.3    0.007    0.007    1.444    1.454
 fft3d_ps                          1201 13.6    0.536    0.554    1.424    1.440
 fft_wrap_pw1pw2_140                487 12.2    0.061    0.063    1.345    1.358
 grid_collocate_task_list           119  9.7    1.234    1.347    1.234    1.347
 wfi_extrapolate                     11  7.9    0.012    0.095    1.332    1.332
 transfer_rs2pw                     487 10.6    0.005    0.005    1.116    1.232
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.197    1.201
 multiply_cannon_sync_h2d         18288 15.5    1.033    1.166    1.033    1.166
 make_images_data                  4572 15.5    0.047    0.051    0.841    1.034
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.972    0.996
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    0.994    0.996
 hybrid_alltoall_any               4725 16.4    0.059    0.117    0.727    0.957
 transfer_pw2rs                     487 13.2    0.004    0.004    0.936    0.945
 acc_transpose_blocks_kernels     18288 16.5    0.222    0.228    0.860    0.894
 mp_alltoall_d11v                  2130 13.8    0.739    0.817    0.739    0.817
 acc_transpose_blocks_sync        54864 16.5    0.745    0.803    0.745    0.803
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.795    0.798
 mp_alltoall_z22v                  1201 15.6    0.724    0.794    0.724    0.794
 cp_fm_cholesky_invert               11 10.9    0.768    0.772    0.768    0.772
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.677    0.750
 dbcsr_complete_redistribute        329 12.2    0.098    0.108    0.583    0.700
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.546000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=490.272727, yerr=1.542778
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             553.512960E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63489.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.038   37.468   37.479
 qs_mol_dyn_low                       1  2.0    0.006    0.038   36.738   36.746
 qs_forces                           11  3.9    0.002    0.002   36.521   36.523
 qs_energies                         11  4.9    0.009    0.063   34.651   34.714
 scf_env_do_scf                      11  5.9    0.000    0.001   29.468   29.469
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.017   26.037   26.038
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   19.925   20.054
 velocity_verlet                     10  3.0    0.025    0.104   18.591   18.597
 qs_scf_new_mos                     108  7.5    0.001    0.001   18.022   18.078
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   18.021   18.077
 ot_scf_mini                        108  9.5    0.002    0.004   16.985   17.040
 multiply_cannon                   2286 13.5    0.217    0.225   16.093   16.658
 multiply_cannon_loop              2286 14.5    1.519    1.603   15.129   15.545
 ot_mini                            108 10.5    0.001    0.001   10.389   10.454
 multiply_cannon_multrec          27432 15.5    2.452    3.104    9.029    9.321
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.516    8.572
 dbcsr_mm_accdrv_process          47916 15.9    6.035    7.701    6.474    7.764
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.305    6.356
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    6.305    6.356
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.587    5.632
 qs_ot_get_p                        119 10.4    0.002    0.002    3.723    3.802
 init_scf_run                        11  5.9    0.000    0.001    3.703    3.704
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.703    3.704
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.082    3.559
 sum_up_and_integrate               119 10.3    0.001    0.001    3.453    3.460
 integrate_v_rspace                 119 11.3    0.003    0.003    3.441    3.449
 init_scf_loop                       11  6.9    0.001    0.005    3.411    3.412
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.323    3.359
 calculate_rho_elec                 119  8.7    0.040    0.047    3.323    3.359
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.186    2.664
 apply_single                       119 13.6    0.000    0.000    2.185    2.664
 prepare_preconditioner              11  7.9    0.000    0.000    2.575    2.583
 make_preconditioner                 11  8.9    0.000    0.002    2.575    2.583
 acc_transpose_blocks             27432 15.5    0.120    0.125    2.426    2.550
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.184    2.513
 make_m2s                          4572 13.5    0.054    0.055    2.317    2.434
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.370    2.398
 make_images                       4572 14.5    0.274    0.334    2.211    2.327
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.293    2.294
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.276    2.289
 calculate_dm_sparse                119  9.5    0.000    0.000    2.185    2.249
 mp_waitall_1                    137007 16.6    1.743    2.245    1.743    2.245
 density_rs2pw                      119  9.7    0.004    0.007    1.766    1.929
 grid_integrate_task_list           119 12.3    1.833    1.924    1.833    1.924
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.870    1.870
 ot_diis_step                       108 11.5    0.012    0.012    1.831    1.831
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.806    1.806
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.014    1.740    1.771
 mp_sum_l                          7287 12.8    1.171    1.764    1.171    1.764
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.634    1.646
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.610    1.620
 cp_fm_diag_elpa_base                50 14.0    1.576    1.594    1.608    1.617
 acc_transpose_blocks_sync        82296 16.5    1.426    1.547    1.426    1.547
 fft_wrap_pw1pw2_140                487 12.2    0.071    0.075    1.429    1.466
 fft3d_ps                          1201 13.6    0.578    0.642    1.401    1.426
 wfi_extrapolate                     11  7.9    0.001    0.001    1.350    1.350
 grid_collocate_task_list           119  9.7    1.248    1.328    1.248    1.328
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.301    1.318
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.279    1.291
 potential_pw2rs                    119 12.3    0.008    0.009    1.252    1.254
 transfer_rs2pw                     487 10.6    0.005    0.005    0.998    1.179
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.041    0.692    1.178
 cp_fm_upper_to_full                 72 14.2    0.825    1.172    0.825    1.172
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.158    1.160
 jit_kernel_multiply                  6 16.3    0.375    1.102    0.375    1.102
 dbcsr_complete_redistribute        329 12.2    0.115    0.152    0.769    1.050
 make_images_data                  4572 15.5    0.047    0.052    0.862    0.985
 build_core_hamiltonian_matrix_      11  4.9    0.013    0.101    0.816    0.935
 hybrid_alltoall_any               4725 16.4    0.066    0.157    0.737    0.930
 mp_alltoall_d11v                  2130 13.8    0.753    0.894    0.753    0.894
 acc_transpose_blocks_kernels     27432 16.5    0.278    0.285    0.851    0.877
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.566    0.834
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.809    0.814
 transfer_pw2rs                     487 13.2    0.004    0.004    0.762    0.764
 mp_sum_d                          4137 12.0    0.618    0.762    0.618    0.762
 cp_fm_cholesky_invert               11 10.9    0.758    0.761    0.758    0.761
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.479000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.363636, yerr=2.226809
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             622.231552E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63488.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.028   30.468   30.468
 qs_mol_dyn_low                       1  2.0    0.003    0.006   30.059   30.078
 qs_forces                           11  3.9    0.006    0.007   29.998   29.999
 qs_energies                         11  4.9    0.001    0.001   28.248   28.253
 scf_env_do_scf                      11  5.9    0.000    0.001   23.266   23.266
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   20.623   20.624
 velocity_verlet                     10  3.0    0.007    0.009   15.445   15.448
 dbcsr_multiply_generic            2286 12.5    0.093    0.097   13.797   13.910
 qs_scf_new_mos                     108  7.5    0.001    0.001   12.688   12.716
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   12.687   12.715
 ot_scf_mini                        108  9.5    0.002    0.002   11.946   11.965
 multiply_cannon                   2286 13.5    0.224    0.234   10.871   11.393
 multiply_cannon_loop              2286 14.5    0.645    0.666    9.877   10.126
 ot_mini                            108 10.5    0.001    0.001    6.817    6.841
 multiply_cannon_multrec           9144 15.5    1.741    1.958    6.159    6.466
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.017    6.037
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.017    6.037
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.461    5.478
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.354    5.372
 dbcsr_mm_accdrv_process          12550 15.8    3.697    4.349    4.307    4.390
 sum_up_and_integrate               119 10.3    0.001    0.001    3.604    3.611
 integrate_v_rspace                 119 11.3    0.003    0.003    3.594    3.600
 init_scf_run                        11  5.9    0.000    0.001    3.500    3.501
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.500    3.500
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.448    3.458
 calculate_rho_elec                 119  8.7    0.060    0.061    3.447    3.458
 qs_ot_get_p                        119 10.4    0.003    0.003    3.161    3.193
 init_scf_loop                       11  6.9    0.000    0.000    2.618    2.620
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.296    2.297
 make_m2s                          4572 13.5    0.034    0.035    2.024    2.169
 mp_waitall_1                    115863 16.7    1.714    2.153    1.714    2.153
 make_images                       4572 14.5    0.269    0.300    1.934    2.079
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    2.055    2.057
 grid_integrate_task_list           119 12.3    1.888    2.049    1.888    2.049
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.915    1.928
 calculate_dm_sparse                119  9.5    0.000    0.000    1.898    1.917
 density_rs2pw                      119  9.7    0.003    0.003    1.818    1.898
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.013    1.870    1.883
 prepare_preconditioner              11  7.9    0.000    0.000    1.847    1.852
 make_preconditioner                 11  8.9    0.000    0.000    1.847    1.852
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.789    1.791
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.732    1.760
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.577    1.578
 fft_wrap_pw1pw2_140                487 12.2    0.094    0.095    1.510    1.524
 fft3d_ps                          1201 13.6    0.638    0.652    1.481    1.494
 acc_transpose_blocks              9144 15.5    0.042    0.044    1.465    1.494
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.474    1.483
 cp_fm_diag_elpa_base                50 14.0    1.446    1.464    1.472    1.481
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.451    1.459
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.399    1.407
 grid_collocate_task_list           119  9.7    1.312    1.403    1.312    1.403
 jit_kernel_multiply                  8 15.5    0.571    1.378    0.571    1.378
 ot_diis_step                       108 11.5    0.013    0.013    1.337    1.338
 potential_pw2rs                    119 12.3    0.010    0.010    1.293    1.298
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.264    1.286
 apply_single                       119 13.6    0.000    0.000    1.264    1.286
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.259    1.264
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.252    1.255
 wfi_extrapolate                     11  7.9    0.001    0.001    1.149    1.150
 make_images_data                  4572 15.5    0.042    0.046    0.894    1.109
 hybrid_alltoall_any               4725 16.4    0.066    0.178    0.850    1.062
 transfer_rs2pw                     487 10.6    0.004    0.005    0.955    1.035
 mp_alltoall_d11v                  2130 13.8    0.927    0.991    0.927    0.991
 cp_fm_cholesky_invert               11 10.9    0.961    0.964    0.961    0.964
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.880    0.928
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.866    0.873
 mp_allgather_i34                  2286 14.5    0.307    0.799    0.307    0.799
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    0.380    0.793
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.785    0.787
 mp_alltoall_z22v                  1201 15.6    0.718    0.754    0.718    0.754
 transfer_pw2rs                     487 13.2    0.003    0.004    0.749    0.751
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.698    0.745
 acc_transpose_blocks_sync        27432 16.5    0.721    0.745    0.721    0.745
 acc_transpose_blocks_kernels      9144 16.5    0.120    0.122    0.686    0.701
 mp_waitany                        5200 13.7    0.522    0.620    0.522    0.620
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.468000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.272727, yerr=6.823634
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             791.470080E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63723.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.076    0.084   44.538   44.539
 qs_mol_dyn_low                       1  2.0    0.008    0.046   44.160   44.168
 qs_forces                           11  3.9    0.004    0.014   44.097   44.102
 qs_energies                         11  4.9    0.004    0.009   42.083   42.092
 scf_env_do_scf                      11  5.9    0.000    0.001   35.446   35.446
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.008   27.444   27.445
 velocity_verlet                     10  3.0    0.002    0.002   24.360   24.366
 dbcsr_multiply_generic            2286 12.5    0.101    0.104   19.875   20.101
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.955   18.038
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.955   18.037
 ot_scf_mini                        108  9.5    0.002    0.002   16.764   16.857
 multiply_cannon                   2286 13.5    0.295    0.299   15.717   16.635
 multiply_cannon_loop              2286 14.5    0.861    0.877   14.379   15.319
 ot_mini                            108 10.5    0.001    0.001   10.079   10.185
 multiply_cannon_multrec           9144 15.5    3.417    4.812    9.089    9.268
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.971    8.064
 init_scf_loop                       11  6.9    0.000    0.000    7.971    7.973
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.172    7.302
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.171    7.302
 prepare_preconditioner              11  7.9    0.000    0.000    7.005    7.019
 make_preconditioner                 11  8.9    0.000    0.000    7.005    7.019
 dbcsr_mm_accdrv_process          12550 15.8    4.792    6.892    5.535    6.925
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.559    6.893
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.461    6.578
 cp_fm_upper_to_full                 72 14.2    3.189    4.572    3.189    4.572
 init_scf_run                        11  5.9    0.000    0.001    4.484    4.484
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.484    4.484
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.065    4.080
 calculate_rho_elec                 119  8.7    0.118    0.122    4.064    4.079
 sum_up_and_integrate               119 10.3    0.001    0.001    3.813    3.820
 integrate_v_rspace                 119 11.3    0.003    0.003    3.803    3.809
 qs_ot_get_p                        119 10.4    0.003    0.003    3.659    3.789
 mp_waitall_1                     94719 16.7    2.585    3.557    2.585    3.557
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.918    3.308
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.989    2.991
 dbcsr_complete_redistribute        329 12.2    0.285    0.288    2.027    2.853
 make_m2s                          4572 13.5    0.037    0.037    2.566    2.777
 make_images                       4572 14.5    0.352    0.385    2.444    2.655
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.243    2.548
 apply_single                       119 13.6    0.000    0.000    2.243    2.547
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.691    2.510
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.014    2.497    2.506
 calculate_dm_sparse                119  9.5    0.000    0.000    2.475    2.493
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    1.420    2.338
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.440    2.251
 mp_alltoall_i22                    627 13.8    1.423    2.242    1.423    2.242
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.205    2.207
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.155    2.203
 grid_integrate_task_list           119 12.3    2.083    2.126    2.083    2.126
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.116    2.117
 fft_wrap_pw1pw2_140                487 12.2    0.179    0.180    2.092    2.103
 density_rs2pw                      119  9.7    0.003    0.003    2.069    2.098
 ot_diis_step                       108 11.5    0.014    0.014    2.082    2.082
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.996    2.022
 fft3d_ps                          1201 13.6    0.859    0.882    1.949    1.956
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.865    1.902
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.842    1.850
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.829    1.830
 mp_sum_l                          7287 12.8    1.049    1.762    1.049    1.762
 cp_fm_cholesky_invert               11 10.9    1.562    1.565    1.562    1.565
 grid_collocate_task_list           119  9.7    1.524    1.548    1.524    1.548
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.504    1.504
 cp_fm_diag_elpa_base                50 14.0    1.356    1.410    1.502    1.502
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.447    1.457
 hybrid_alltoall_any               4725 16.4    0.091    0.151    1.159    1.436
 make_images_data                  4572 15.5    0.045    0.049    1.134    1.421
 wfi_extrapolate                     11  7.9    0.001    0.001    1.419    1.419
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.358    1.381
 potential_pw2rs                    119 12.3    0.013    0.014    1.291    1.294
 mp_alltoall_d11v                  2130 13.8    1.246    1.270    1.246    1.270
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.166    1.186
 jit_kernel_multiply                  6 15.6    0.714    1.180    0.714    1.180
 acc_transpose_blocks_sync        27432 16.5    1.097    1.121    1.097    1.121
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.003    1.046
 mp_alltoall_z22v                  1201 15.6    0.955    0.989    0.955    0.989
 qs_create_task_list                 11  7.9    0.006    0.007    0.936    0.952
 generate_qs_task_list               11  8.9    0.367    0.387    0.930    0.945
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.923    0.936
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.539000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=741.636364, yerr=18.167267
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             497.770496E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                1632366.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.053    0.097   82.822   82.824
 qs_mol_dyn_low                       1  2.0    0.006    0.029   82.188   82.232
 qs_forces                           11  3.9    0.004    0.005   82.051   82.054
 qs_energies                         11  4.9    0.006    0.009   79.173   79.192
 scf_env_do_scf                      11  5.9    0.001    0.002   70.077   70.079
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.437   64.438
 dbcsr_multiply_generic            2055 12.4    0.105    0.108   50.764   51.004
 qs_scf_new_mos                      99  7.5    0.000    0.001   47.488   47.618
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   47.488   47.618
 ot_scf_mini                         99  9.5    0.002    0.002   45.123   45.229
 velocity_verlet                     10  3.0    0.009    0.056   43.169   43.171
 multiply_cannon                   2055 13.4    0.184    0.189   42.355   43.163
 multiply_cannon_loop              2055 14.4    1.781    1.818   41.351   42.208
 ot_mini                             99 10.5    0.001    0.001   26.635   26.740
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.826   19.933
 multiply_cannon_multrec          49320 15.4   11.369   12.114   17.429   18.180
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.551   14.671
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.014   14.551   14.670
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.760   12.871
 mp_waitall_1                    220248 16.4   10.603   11.386   10.603   11.386
 qs_ot_get_p                        110 10.4    0.001    0.002   10.117   10.282
 multiply_cannon_sync_h2d         49320 15.4    9.547   10.048    9.547   10.048
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.665    8.238
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.214    7.764
 apply_single                       110 13.6    0.000    0.001    7.214    7.764
 multiply_cannon_metrocomm3       49320 15.4    0.083    0.086    6.345    7.463
 sum_up_and_integrate               110 10.3    0.002    0.003    6.974    6.988
 integrate_v_rspace                 110 11.3    0.003    0.003    6.949    6.968
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.880    6.893
 init_scf_run                        11  5.9    0.000    0.001    6.891    6.891
 scf_env_initial_rho_setup           11  6.9    0.002    0.004    6.890    6.891
 ot_diis_step                        99 11.5    0.006    0.006    6.578    6.578
 qs_rho_update_rho_low              110  7.6    0.000    0.001    6.203    6.354
 calculate_rho_elec                 110  8.6    0.020    0.024    6.203    6.353
 dbcsr_mm_accdrv_process          87628 16.1    3.084    3.160    5.929    6.198
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    6.035    6.035
 init_scf_loop                       11  6.9    0.000    0.000    5.608    5.609
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.397    5.469
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.428    5.459
 cp_fm_diag_elpa_base                48 14.0    5.411    5.444    5.426    5.457
 mp_sum_l                          6594 12.7    3.969    4.709    3.969    4.709
 make_m2s                          4110 13.4    0.060    0.064    4.018    4.121
 wfi_extrapolate                     11  7.9    0.001    0.001    4.071    4.071
 make_images                       4110 14.4    0.178    0.190    3.922    4.029
 calculate_dm_sparse                110  9.5    0.001    0.001    3.752    3.847
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.608    3.612
 density_rs2pw                      110  9.6    0.004    0.004    3.259    3.457
 prepare_preconditioner              11  7.9    0.000    0.000    3.435    3.450
 make_preconditioner                 11  8.9    0.000    0.000    3.435    3.450
 multiply_cannon_metrocomm1       49320 15.4    0.066    0.069    2.358    3.425
 grid_integrate_task_list           110 12.3    3.268    3.420    3.268    3.420
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.211    3.255
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.184    3.238
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.097    3.138
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.018    2.748    2.816
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.712    2.720
 acc_transpose_blocks             49320 15.4    0.213    0.221    2.578    2.641
 jit_kernel_multiply                 13 15.9    2.567    2.629    2.567    2.629
 potential_pw2rs                    110 12.3    0.005    0.006    2.560    2.582
 mp_alltoall_d11v                  2046 13.8    2.080    2.539    2.080    2.539
 fft3d_ps                          1111 13.6    0.730    0.813    2.287    2.357
 fft_wrap_pw1pw2_140                451 12.1    0.092    0.098    2.279    2.347
 grid_collocate_task_list           110  9.6    2.159    2.284    2.159    2.284
 transfer_rs2pw                     451 10.6    0.006    0.006    2.044    2.253
 mp_waitany                       14300 13.8    1.852    2.122    1.852    2.122
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.930    1.945
 mp_sum_d                          3893 11.9    1.383    1.918    1.383    1.918
 cp_fm_cholesky_invert               11 10.9    1.903    1.907    1.903    1.907
 make_images_data                  4110 15.4    0.043    0.046    1.776    1.893
 transfer_pw2rs                     451 13.1    0.006    0.007    1.806    1.820
 hybrid_alltoall_any               4261 16.3    0.085    0.483    1.539    1.785
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.668    1.705
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.824000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=473.272727, yerr=2.799055
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             591.917056E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66430.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                3093199.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.048   69.131   69.131
 qs_mol_dyn_low                       1  2.0    0.003    0.003   68.878   68.900
 qs_forces                           11  3.9    0.003    0.004   68.781   68.782
 qs_energies                         11  4.9    0.003    0.007   65.447   65.452
 scf_env_do_scf                      11  5.9    0.000    0.001   56.600   56.604
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   49.024   49.024
 dbcsr_multiply_generic            2055 12.4    0.114    0.119   38.251   38.412
 velocity_verlet                     10  3.0    0.001    0.002   35.776   35.777
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.332   33.505
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.331   33.504
 multiply_cannon                   2055 13.4    0.225    0.243   31.692   32.809
 ot_scf_mini                         99  9.5    0.003    0.003   31.660   31.808
 multiply_cannon_loop              2055 14.4    1.159    1.179   30.452   31.423
 ot_mini                             99 10.5    0.001    0.001   18.402   18.565
 multiply_cannon_multrec          24660 15.4    6.963    8.297   14.183   15.539
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.512   13.617
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   13.512   13.617
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.632   12.780
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.892   11.981
 mp_waitall_1                    176588 16.5    7.612   10.063    7.612   10.063
 multiply_cannon_metrocomm3       24660 15.4    0.072    0.074    5.150    7.617
 init_scf_loop                       11  6.9    0.000    0.000    7.540    7.541
 multiply_cannon_sync_h2d         24660 15.4    6.340    7.405    6.340    7.405
 dbcsr_mm_accdrv_process          52282 16.1    5.534    6.367    7.047    7.315
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.473    7.110
 apply_single                       110 13.6    0.000    0.001    6.473    7.109
 qs_ot_get_p                        110 10.4    0.003    0.008    6.624    6.771
 init_scf_run                        11  5.9    0.000    0.001    6.480    6.481
 scf_env_initial_rho_setup           11  6.9    0.001    0.005    6.480    6.480
 sum_up_and_integrate               110 10.3    0.001    0.003    6.272    6.287
 integrate_v_rspace                 110 11.3    0.002    0.003    6.245    6.262
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.716    5.726
 calculate_rho_elec                 110  8.6    0.039    0.047    5.716    5.726
 ot_diis_step                        99 11.5    0.010    0.011    5.722    5.722
 prepare_preconditioner              11  7.9    0.000    0.000    5.544    5.564
 make_preconditioner                 11  8.9    0.000    0.000    5.544    5.564
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.729    5.453
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.140    5.292
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.715    4.738
 make_m2s                          4110 13.4    0.057    0.059    4.198    4.640
 make_images                       4110 14.4    0.405    0.465    4.086    4.524
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.249    4.252
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.663    3.675
 cp_fm_diag_elpa_base                48 14.0    3.615    3.629    3.660    3.672
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.516    3.517
 wfi_extrapolate                     11  7.9    0.001    0.001    3.474    3.474
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.303    3.386
 grid_integrate_task_list           110 12.3    3.175    3.330    3.175    3.330
 fft_wrap_pw1pw2                   1111 11.6    0.015    0.017    3.110    3.247
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.181    3.211
 calculate_dm_sparse                110  9.5    0.001    0.001    3.096    3.126
 density_rs2pw                      110  9.6    0.004    0.004    2.958    3.120
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.910    2.913
 fft_wrap_pw1pw2_140                451 12.1    0.110    0.117    2.629    2.764
 hybrid_alltoall_any               4261 16.3    0.106    0.463    2.012    2.726
 make_images_data                  4110 15.4    0.048    0.053    2.277    2.722
 fft3d_ps                          1111 13.6    1.069    1.273    2.488    2.617
 cp_fm_cholesky_invert               11 10.9    2.565    2.573    2.565    2.573
 mp_sum_l                          6594 12.7    1.740    2.453    1.740    2.453
 grid_collocate_task_list           110  9.6    2.169    2.313    2.169    2.313
 jit_kernel_multiply                 11 16.3    1.146    2.262    1.146    2.262
 acc_transpose_blocks             24660 15.4    0.118    0.123    2.155    2.255
 potential_pw2rs                    110 12.3    0.008    0.008    2.148    2.162
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.963    1.985
 mp_alltoall_d11v                  2046 13.8    1.757    1.917    1.757    1.917
 qs_energies_init_hamiltonians       11  5.9    0.001    0.005    1.855    1.857
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.783    1.796
 transfer_rs2pw                     451 10.6    0.007    0.007    1.455    1.694
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.657    1.668
 multiply_cannon_metrocomm4       22605 15.4    0.077    0.082    0.790    1.565
 mp_allgather_i34                  2055 14.4    0.545    1.549    0.545    1.549
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.394    1.504
 mp_irecv_dv                      57340 16.2    0.661    1.441    0.661    1.441
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.131000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.272727, yerr=7.123468
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             663.568384E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66421.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.060    0.125   60.246   60.258
 qs_mol_dyn_low                       1  2.0    0.004    0.009   59.636   59.663
 qs_forces                           11  3.9    0.003    0.003   59.565   59.567
 qs_energies                         11  4.9    0.002    0.006   56.397   56.402
 scf_env_do_scf                      11  5.9    0.001    0.002   48.335   48.336
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.009   39.764   39.764
 velocity_verlet                     10  3.0    0.001    0.005   32.318   32.320
 dbcsr_multiply_generic            2055 12.4    0.109    0.112   28.748   29.037
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.389   25.514
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.388   25.514
 ot_scf_mini                         99  9.5    0.003    0.004   24.127   24.267
 multiply_cannon                   2055 13.4    0.209    0.223   22.454   23.551
 multiply_cannon_loop              2055 14.4    0.814    0.836   21.397   22.323
 ot_mini                             99 10.5    0.001    0.001   13.788   13.928
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.079   12.258
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.015   12.078   12.257
 multiply_cannon_multrec          16440 15.4    3.565    4.614    9.820   10.818
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.635   10.795
 mp_waitall_1                    139946 16.5    6.994   10.102    6.994   10.102
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.354    9.497
 init_scf_loop                       11  6.9    0.001    0.003    8.536    8.538
 multiply_cannon_metrocomm3       16440 15.4    0.045    0.046    4.442    7.451
 prepare_preconditioner              11  7.9    0.000    0.000    6.774    6.791
 make_preconditioner                 11  8.9    0.000    0.002    6.774    6.791
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.103    6.458
 dbcsr_mm_accdrv_process          34862 16.1    5.323    5.713    6.098    6.325
 sum_up_and_integrate               110 10.3    0.001    0.002    6.144    6.157
 integrate_v_rspace                 110 11.3    0.003    0.003    6.118    6.131
 qs_ot_get_p                        110 10.4    0.001    0.003    5.517    5.675
 init_scf_run                        11  5.9    0.002    0.018    5.590    5.591
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.588    5.591
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.526    5.534
 calculate_rho_elec                 110  8.6    0.058    0.058    5.525    5.533
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.935    5.378
 apply_single                       110 13.6    0.000    0.000    4.934    5.378
 make_m2s                          4110 13.4    0.049    0.051    4.164    4.440
 ot_diis_step                        99 11.5    0.011    0.011    4.400    4.401
 make_images                       4110 14.4    0.400    0.520    4.047    4.325
 multiply_cannon_sync_h2d         16440 15.4    3.206    3.893    3.206    3.893
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.862    3.866
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.159    3.781
 cp_dbcsr_syevd                      48 12.0    0.003    0.005    3.490    3.490
 grid_integrate_task_list           110 12.3    3.194    3.372    3.194    3.372
 fft_wrap_pw1pw2                   1111 11.6    0.013    0.017    3.071    3.082
 density_rs2pw                      110  9.6    0.004    0.006    2.771    3.027
 cp_fm_diag_elpa                     48 13.0    0.000    0.001    2.945    2.956
 cp_fm_diag_elpa_base                48 14.0    2.877    2.907    2.941    2.952
 wfi_extrapolate                     11  7.9    0.001    0.001    2.927    2.927
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.873    2.878
 make_images_data                  4110 15.4    0.045    0.049    2.333    2.669
 cp_fm_cholesky_invert               11 10.9    2.648    2.654    2.648    2.654
 fft_wrap_pw1pw2_140                451 12.1    0.127    0.131    2.627    2.639
 calculate_dm_sparse                110  9.5    0.001    0.001    2.551    2.577
 calculate_first_density_matrix       1  7.0    0.001    0.006    2.566    2.570
 hybrid_alltoall_any               4261 16.3    0.109    0.382    2.009    2.563
 multiply_cannon_metrocomm4       14385 15.4    0.047    0.052    0.908    2.545
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.460    2.532
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.467    2.523
 mp_irecv_dv                      48980 15.7    0.832    2.406    0.832    2.406
 grid_collocate_task_list           110  9.6    2.219    2.398    2.219    2.398
 fft3d_ps                          1111 13.6    1.087    1.099    2.383    2.396
 mp_sum_l                          6594 12.7    1.596    2.278    1.596    2.278
 mp_alltoall_d11v                  2046 13.8    1.747    2.081    1.747    2.081
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    2.033    2.035
 potential_pw2rs                    110 12.3    0.010    0.011    2.006    2.011
 dbcsr_complete_redistribute        325 12.2    0.339    0.420    1.500    1.960
 cp_fm_upper_to_full                 70 14.2    1.410    1.774    1.410    1.774
 acc_transpose_blocks             16440 15.4    0.078    0.082    1.604    1.668
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.643    1.662
 cp_fm_cholesky_decompose            22 10.9    1.597    1.622    1.597    1.622
 transfer_rs2pw                     451 10.6    0.005    0.007    1.318    1.570
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.031    1.484
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.473    1.483
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.381    1.480
 mp_waitany                       17072 13.8    1.164    1.452    1.164    1.452
 mp_allgather_i34                  2055 14.4    0.373    1.410    0.373    1.410
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.295    1.310
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.258000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.818182, yerr=7.661215
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             733.196288E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66419.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.051   66.360   66.360
 qs_mol_dyn_low                       1  2.0    0.003    0.003   65.871   65.880
 qs_forces                           11  3.9    0.003    0.003   65.804   65.808
 qs_energies                         11  4.9    0.001    0.002   62.405   62.412
 scf_env_do_scf                      11  5.9    0.000    0.001   53.932   53.935
 scf_env_do_scf_inner_loop           99  6.5    0.005    0.021   42.203   42.203
 velocity_verlet                     10  3.0    0.001    0.002   37.321   37.323
 dbcsr_multiply_generic            2055 12.4    0.115    0.119   30.958   31.157
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.742   27.860
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.741   27.859
 ot_scf_mini                         99  9.5    0.002    0.003   26.045   26.157
 multiply_cannon                   2055 13.4    0.237    0.255   23.640   25.145
 multiply_cannon_loop              2055 14.4    1.409    1.473   22.254   22.845
 ot_mini                             99 10.5    0.001    0.001   14.884   15.021
 multiply_cannon_multrec          24660 15.4    4.103    6.893   13.194   14.313
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.007   12.116
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.007   12.116
 init_scf_loop                       11  6.9    0.000    0.000   11.689   11.690
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.714   10.831
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.610   10.707
 prepare_preconditioner              11  7.9    0.000    0.000    9.935    9.954
 make_preconditioner                 11  8.9    0.000    0.000    9.935    9.954
 dbcsr_mm_accdrv_process          52304 16.0    7.970    9.416    8.932    9.895
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.113    9.608
 mp_waitall_1                    121746 16.5    4.290    6.213    4.290    6.213
 sum_up_and_integrate               110 10.3    0.001    0.002    6.146    6.158
 qs_ot_get_p                        110 10.4    0.002    0.003    5.989    6.141
 integrate_v_rspace                 110 11.3    0.003    0.003    6.119    6.132
 make_m2s                          4110 13.4    0.059    0.060    5.626    5.927
 make_images                       4110 14.4    0.575    0.697    5.487    5.786
 init_scf_run                        11  5.9    0.000    0.001    5.707    5.708
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.707    5.708
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.636    5.648
 calculate_rho_elec                 110  8.6    0.077    0.081    5.635    5.648
 cp_fm_upper_to_full                 70 14.2    3.443    4.983    3.443    4.983
 ot_diis_step                        99 11.5    0.011    0.011    4.131    4.131
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.057    4.122
 apply_single                       110 13.6    0.000    0.000    4.057    4.122
 qs_ot_p2m_diag                      48 11.0    0.055    0.065    4.062    4.079
 dbcsr_complete_redistribute        325 12.2    0.414    0.447    2.691    3.855
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.533    3.594
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.490    3.491
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.391    3.452
 grid_integrate_task_list           110 12.3    3.295    3.435    3.295    3.435
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.164    3.308
 fft_wrap_pw1pw2                   1111 11.6    0.013    0.017    3.217    3.241
 make_images_data                  4110 15.4    0.048    0.052    2.833    3.142
 calculate_dm_sparse                110  9.5    0.001    0.001    3.098    3.139
 hybrid_alltoall_any               4261 16.3    0.122    0.458    2.323    3.064
 wfi_extrapolate                     11  7.9    0.001    0.001    2.996    2.996
 multiply_cannon_metrocomm3       24660 15.4    0.038    0.040    1.346    2.995
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.939    2.951
 cp_fm_diag_elpa_base                48 14.0    2.787    2.849    2.936    2.949
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.813    2.942
 mp_alltoall_i22                    605 13.7    1.686    2.885    1.686    2.885
 density_rs2pw                      110  9.6    0.004    0.004    2.748    2.869
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.813    2.815
 fft_wrap_pw1pw2_140                451 12.1    0.145    0.148    2.736    2.766
 cp_fm_cholesky_invert               11 10.9    2.649    2.658    2.649    2.658
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.615    2.617
 multiply_cannon_sync_h2d         24660 15.4    2.389    2.617    2.389    2.617
 acc_transpose_blocks             24660 15.4    0.112    0.114    2.430    2.571
 fft3d_ps                          1111 13.6    1.127    1.166    2.485    2.502
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.460    2.496
 grid_collocate_task_list           110  9.6    2.267    2.441    2.267    2.441
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.252    2.257
 potential_pw2rs                    110 12.3    0.012    0.013    1.942    1.946
 mp_alltoall_d11v                  2046 13.8    1.766    1.923    1.766    1.923
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.806    1.840
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.621    1.718
 mp_allgather_i34                  2055 14.4    0.475    1.714    0.475    1.714
 cp_fm_cholesky_decompose            22 10.9    1.640    1.689    1.640    1.689
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.645    1.665
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.640    1.650
 mp_sum_l                          6594 12.7    1.007    1.628    1.007    1.628
 acc_transpose_blocks_sync        73980 16.4    1.399    1.554    1.399    1.554
 multiply_cannon_metrocomm4       20550 15.4    0.058    0.061    0.837    1.472
 jit_kernel_multiply                  8 16.0    0.616    1.458    0.616    1.458
 mp_irecv_dv                      62702 16.1    0.735    1.387    0.735    1.387
 transfer_rs2pw                     451 10.6    0.005    0.006    1.205    1.361
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.360000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.000000, yerr=8.934102
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             863.993856E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66417.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.041    0.084   55.842   55.843
 qs_mol_dyn_low                       1  2.0    0.005    0.032   55.414   55.424
 qs_forces                           11  3.9    0.006    0.007   55.220   55.223
 qs_energies                         11  4.9    0.001    0.003   51.581   51.586
 scf_env_do_scf                      11  5.9    0.000    0.001   42.628   42.628
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   34.797   34.798
 velocity_verlet                     10  3.0    0.012    0.013   30.994   31.004
 dbcsr_multiply_generic            2055 12.4    0.106    0.108   23.671   23.802
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.650   20.691
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.650   20.691
 multiply_cannon                   2055 13.4    0.236    0.251   18.107   19.484
 ot_scf_mini                         99  9.5    0.002    0.002   19.384   19.407
 multiply_cannon_loop              2055 14.4    0.604    0.623   16.832   17.140
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.608   11.634
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.608   11.634
 ot_mini                             99 10.5    0.001    0.001   10.733   10.747
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.341   10.362
 multiply_cannon_multrec           8220 15.4    3.169    4.409    7.906    8.787
 init_scf_loop                       11  6.9    0.000    0.000    7.785    7.786
 mp_waitall_1                    103326 16.6    5.860    7.510    5.860    7.510
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.056    7.075
 sum_up_and_integrate               110 10.3    0.001    0.002    6.055    6.070
 prepare_preconditioner              11  7.9    0.000    0.000    6.045    6.052
 make_preconditioner                 11  8.9    0.000    0.000    6.045    6.052
 integrate_v_rspace                 110 11.3    0.003    0.003    6.028    6.044
 init_scf_run                        11  5.9    0.000    0.001    5.816    5.816
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.816    5.816
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.609    5.686
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.645    5.656
 calculate_rho_elec                 110  8.6    0.115    0.116    5.644    5.656
 dbcsr_mm_accdrv_process          17442 15.9    3.334    4.631    4.596    5.567
 qs_ot_get_p                        110 10.4    0.002    0.003    4.696    4.716
 make_m2s                          4110 13.4    0.037    0.039    4.223    4.513
 make_images                       4110 14.4    0.645    0.706    4.093    4.383
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    2.964    4.241
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.724    3.767
 apply_single                       110 13.6    0.000    0.000    3.724    3.767
 ot_diis_step                        99 11.5    0.012    0.012    3.655    3.655
 grid_integrate_task_list           110 12.3    3.376    3.526    3.376    3.526
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.015    3.337    3.342
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.323    3.327
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.032    3.035
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    2.983    2.984
 cp_fm_cholesky_invert               11 10.9    2.892    2.896    2.892    2.896
 fft_wrap_pw1pw2_140                451 12.1    0.191    0.194    2.873    2.882
 density_rs2pw                      110  9.6    0.003    0.004    2.677    2.793
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.764    2.765
 hybrid_alltoall_any               4261 16.3    0.200    0.854    2.226    2.760
 calculate_dm_sparse                110  9.5    0.001    0.001    2.679    2.715
 wfi_extrapolate                     11  7.9    0.001    0.001    2.688    2.688
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    2.680    2.681
 make_images_data                  4110 15.4    0.041    0.046    2.271    2.674
 grid_collocate_task_list           110  9.6    2.369    2.549    2.369    2.549
 fft3d_ps                          1111 13.6    1.273    1.281    2.495    2.505
 multiply_cannon_sync_h2d          8220 15.4    2.376    2.496    2.376    2.496
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.471    2.479
 cp_fm_diag_elpa_base                48 14.0    2.414    2.440    2.470    2.477
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.401    2.413
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.041    2.075
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.794    2.006
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.935    1.947
 potential_pw2rs                    110 12.3    0.015    0.015    1.849    1.852
 mp_alltoall_d11v                  2046 13.8    1.620    1.789    1.620    1.789
 cp_fm_cholesky_decompose            22 10.9    1.685    1.700    1.685    1.700
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.617    1.632
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.498    1.618
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.596    1.601
 dbcsr_complete_redistribute        325 12.2    0.564    0.593    1.453    1.554
 acc_transpose_blocks              8220 15.4    0.040    0.041    1.500    1.542
 mp_allgather_i34                  2055 14.4    0.442    1.528    0.442    1.528
 qs_create_task_list                 11  7.9    0.001    0.001    1.208    1.308
 generate_qs_task_list               11  8.9    0.375    0.445    1.208    1.307
 transfer_rs2pw                     451 10.6    0.005    0.005    1.116    1.258
 jit_kernel_multiply                  6 15.5    0.942    1.207    0.942    1.207
 mp_waitany                        9240 13.8    1.047    1.175    1.047    1.175
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.145    1.159
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.843000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=812.909091, yerr=10.974802
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               1.432375E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67098.
 MP_Allreduce         9752                    812.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.048    0.061   87.134   87.134
 qs_mol_dyn_low                       1  2.0    0.003    0.003   86.689   86.697
 qs_forces                           11  3.9    0.003    0.003   86.623   86.624
 qs_energies                         11  4.9    0.002    0.002   82.503   82.505
 scf_env_do_scf                      11  5.9    0.000    0.001   72.460   72.460
 velocity_verlet                     10  3.0    0.002    0.002   55.606   55.612
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   43.894   43.895
 dbcsr_multiply_generic            2055 12.4    0.121    0.125   29.798   29.911
 init_scf_loop                       11  6.9    0.000    0.000   28.497   28.498
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.962   27.013
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.961   27.013
 prepare_preconditioner              11  7.9    0.000    0.000   26.521   26.529
 make_preconditioner                 11  8.9    0.000    0.000   26.521   26.529
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.542   25.979
 ot_scf_mini                         99  9.5    0.002    0.002   25.155   25.196
 multiply_cannon                   2055 13.4    0.334    0.354   22.821   23.488
 multiply_cannon_loop              2055 14.4    0.828    0.838   21.065   21.381
 cp_fm_upper_to_full                 70 14.2   12.849   18.544   12.849   18.544
 ot_mini                             99 10.5    0.001    0.001   14.338   14.379
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.411   13.457
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   13.410   13.457
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.173   12.216
 dbcsr_complete_redistribute        325 12.2    1.011    1.036    7.522   10.787
 multiply_cannon_multrec           8220 15.4    4.087    4.289    9.868    9.995
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.525    9.783
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.720    9.764
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.962    9.185
 mp_alltoall_i22                    605 13.7    5.572    8.851    5.572    8.851
 mp_waitall_1                     84994 16.7    7.560    8.330    7.560    8.330
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.856    6.892
 calculate_rho_elec                 110  8.6    0.227    0.227    6.856    6.891
 sum_up_and_integrate               110 10.3    0.002    0.002    6.580    6.594
 integrate_v_rspace                 110 11.3    0.004    0.004    6.551    6.565
 dbcsr_mm_accdrv_process          11614 15.7    4.063    4.532    5.632    5.896
 init_scf_run                        11  5.9    0.000    0.001    5.778    5.779
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.778    5.778
 make_m2s                          4110 13.4    0.043    0.043    5.217    5.682
 qs_ot_get_p                        110 10.4    0.003    0.004    5.522    5.566
 make_images                       4110 14.4    0.886    0.942    5.029    5.491
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    5.040    5.376
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.775    5.330
 apply_single                       110 13.6    0.000    0.000    4.774    5.329
 cp_fm_cholesky_invert               11 10.9    5.225    5.229    5.225    5.229
 ot_diis_step                        99 11.5    0.015    0.015    4.595    4.596
 fft_wrap_pw1pw2                   1111 11.6    0.016    0.016    4.486    4.503
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    3.965    3.973
 fft_wrap_pw1pw2_140                451 12.1    0.363    0.365    3.923    3.945
 grid_integrate_task_list           110 12.3    3.679    3.737    3.679    3.737
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.656    3.657
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.161    3.638
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.448    3.448
 hybrid_alltoall_any               4261 16.3    0.268    0.580    2.799    3.403
 fft3d_ps                          1111 13.6    1.839    1.873    3.345    3.365
 density_rs2pw                      110  9.6    0.004    0.004    3.314    3.335
 make_images_data                  4110 15.4    0.044    0.047    2.696    3.287
 wfi_extrapolate                     11  7.9    0.001    0.001    3.268    3.268
 calculate_dm_sparse                110  9.5    0.001    0.001    3.210    3.239
 multiply_cannon_sync_h2d          8220 15.4    3.120    3.137    3.120    3.137
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.982    2.986
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.870    2.870
 cp_fm_diag_elpa_base                48 14.0    2.323    2.532    2.868    2.869
 grid_collocate_task_list           110  9.6    2.668    2.681    2.668    2.681
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.651    2.675
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.487    2.502
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.399    2.399
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.169    2.229
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.109    2.213
 potential_pw2rs                    110 12.3    0.021    0.021    2.121    2.125
 mp_alltoall_d11v                  2046 13.8    2.026    2.065    2.026    2.065
 cp_fm_cholesky_decompose            22 10.9    1.963    1.983    1.963    1.983
 qs_create_task_list                 11  7.9    0.001    0.001    1.879    1.923
 generate_qs_task_list               11  8.9    0.731    0.785    1.879    1.922
 acc_transpose_blocks              8220 15.4    0.042    0.042    1.839    1.871
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.837    1.842
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.732    1.774
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.134000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1290.818182, yerr=64.916475
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.103326E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks              12044928       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.1
 marketing flops                   145.647559E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank             628.305920E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10431456
 MPI messages size (bytes):
  total size                         4.526012E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     433.881156E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3605352              96403587072
     32768 < size <=   131072             1305088              74666999808
    131072 < size <=  4194304             5190114            3200148350408
   4194304 < size <= 16777216              263934            1154745839544
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  57450.
 MP_Allreduce        11139                    794.
 MP_Sync                87
 MP_Alltoall          2242                2530001.
 MP_SendRecv         24510                  18752.
 MP_ISendRecv        24510                  18752.
 MP_Wait             42802
 MP_ISend            16140                 108019.
 MP_IRecv            16140                 108019.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.046  209.229  209.231
 qs_mol_dyn_low                       1  2.0    0.008    0.043  208.720  208.733
 qs_forces                           11  3.9    0.005    0.005  208.558  208.563
 qs_energies                         11  4.9    0.002    0.002  202.910  202.930
 scf_env_do_scf                      11  5.9    0.001    0.003  186.350  186.354
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  165.773  165.775
 dbcsr_multiply_generic            2527 12.6    0.179    0.182  127.280  128.476
 qs_scf_new_mos                     118  7.6    0.001    0.001  126.250  126.513
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001  126.250  126.512
 velocity_verlet                     10  3.0    0.008    0.058  125.027  125.030
 ot_scf_mini                        118  9.6    0.003    0.003  119.485  119.741
 multiply_cannon                   2527 13.6    0.241    0.250  102.896  105.421
 multiply_cannon_loop              2527 14.6    2.418    2.473  100.586  103.178
 ot_mini                            118 10.6    0.001    0.001   67.347   67.658
 multiply_cannon_multrec          60648 15.6   32.022   34.697   42.019   44.103
 qs_ot_get_derivative               118 11.6    0.001    0.001   42.239   42.509
 rebuild_ks_matrix                  129  8.3    0.001    0.001   33.959   34.467
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.037   33.958   34.466
 mp_waitall_1                    269254 16.5   29.516   32.934   29.516   32.934
 qs_ks_update_qs_env                129  7.6    0.001    0.001   30.528   30.952
 qs_ot_get_p                        129 10.4    0.001    0.003   29.641   29.961
 multiply_cannon_sync_h2d         60648 15.6   26.353   28.980   26.353   28.980
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   24.549   25.452
 apply_single                       129 13.6    0.001    0.001   24.549   25.452
 ot_diis_step                       118 11.6    0.008    0.008   24.875   24.876
 qs_ot_p2m_diag                      83 11.4    0.079    0.091   22.932   22.993
 init_scf_loop                       11  6.9    0.000    0.001   20.500   20.502
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   20.140   20.333
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   20.028   20.028
 multiply_cannon_metrocomm3       60648 15.6    0.118    0.123   16.457   18.720
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   17.016   17.048
 cp_fm_diag_elpa_base                83 14.4   16.944   16.984   17.012   17.045
 prepare_preconditioner              11  7.9    0.000    0.000   15.901   15.951
 make_preconditioner                 11  8.9    0.000    0.000   15.901   15.951
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.155   15.338
 make_m2s                          5054 13.6    0.106    0.114   13.950   14.339
 make_images                       5054 14.6    0.402    0.420   13.762   14.167
 sum_up_and_integrate               129 10.3    0.002    0.004   13.852   13.880
 integrate_v_rspace                 129 11.3    0.004    0.004   13.793   13.825
 qs_rho_update_rho_low              129  7.7    0.001    0.001   12.844   13.012
 calculate_rho_elec                 129  8.7    0.045    0.064   12.843   13.011
 init_scf_run                        11  5.9    0.000    0.001   12.380   12.380
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.379   12.380
 mp_sum_l                          8010 12.9    9.176   10.498    9.176   10.498
 dbcsr_mm_accdrv_process         125468 16.2    4.840    4.987    9.560   10.131
 wfi_extrapolate                     11  7.9    0.001    0.001    9.100    9.100
 cp_fm_cholesky_invert               11 10.9    9.000    9.009    9.000    9.009
 calculate_dm_sparse                129  9.5    0.001    0.001    8.580    8.691
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    8.439    8.609
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    8.255    8.345
 multiply_cannon_metrocomm1       60648 15.6    0.096    0.100    6.497    8.155
 make_images_data                  5054 15.6    0.065    0.070    6.869    7.856
 grid_integrate_task_list           129 12.3    7.120    7.504    7.120    7.504
 hybrid_alltoall_any               5240 16.5    0.295    2.272    6.017    7.296
 density_rs2pw                      129  9.7    0.005    0.006    6.408    6.962
 fft_wrap_pw1pw2                   1301 11.7    0.018    0.026    6.611    6.905
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.703    6.714
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.816    5.962
 fft_wrap_pw1pw2_140                527 12.2    0.234    0.244    5.689    5.865
 fft3d_ps                          1301 13.7    2.108    2.627    5.428    5.672
 mp_alltoall_d11v                  2423 14.1    4.330    5.580    4.330    5.580
 grid_collocate_task_list           129  9.7    4.878    5.244    4.878    5.244
 cp_fm_cholesky_decompose            22 10.9    4.711    4.725    4.711    4.725
 mp_sum_d                          4503 12.1    3.556    4.322    3.556    4.322
 potential_pw2rs                    129 12.3    0.009    0.010    4.289    4.316
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.231000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.727273, yerr=6.729729
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444702699520       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.166472E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks               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             844.746752E+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            1453842923456
  16777216 < size                           67056            1171888537600
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4007                  58142.
 MP_Allreduce        11096                    960.
 MP_Sync                86
 MP_Alltoall          1955                6385938.
 MP_SendRecv         11938                  47072.
 MP_ISendRecv        11938                  47072.
 MP_Wait             25718
 MP_ISend            11660                 212488.
 MP_IRecv            11660                 212488.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.127    0.172  191.756  191.762
 qs_mol_dyn_low                       1  2.0    0.118    0.259  190.866  190.883
 qs_forces                           11  3.9    0.005    0.010  190.192  190.299
 qs_energies                         11  4.9    0.012    0.073  183.298  183.405
 scf_env_do_scf                      11  5.9    0.001    0.001  164.967  164.977
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.010  132.015  132.017
 velocity_verlet                     10  3.0    0.051    0.092  118.439  118.463
 dbcsr_multiply_generic            2485 12.5    0.184    0.191   96.845   98.041
 qs_scf_new_mos                     116  7.6    0.001    0.001   93.984   94.603
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   93.983   94.602
 ot_scf_mini                        116  9.6    0.004    0.005   89.201   89.916
 multiply_cannon                   2485 13.5    0.501    0.562   76.746   81.709
 multiply_cannon_loop              2485 14.5    1.549    1.611   73.367   76.217
 ot_mini                            116 10.6    0.001    0.001   49.852   50.478
 mp_waitall_1                    212858 16.6   23.865   37.241   23.865   37.241
 multiply_cannon_multrec          29820 15.5   20.840   26.116   31.462   37.134
 rebuild_ks_matrix                  127  8.3    0.001    0.001   32.300   33.072
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.021   32.299   33.071
 init_scf_loop                       11  6.9    0.001    0.004   32.862   32.863
 qs_ks_update_qs_env                127  7.6    0.001    0.001   29.033   29.732
 qs_ot_get_derivative               116 11.6    0.001    0.002   28.104   28.812
 prepare_preconditioner              11  7.9    0.000    0.000   28.527   28.597
 make_preconditioner                 11  8.9    0.000    0.002   28.527   28.597
 multiply_cannon_metrocomm3       29820 15.5    0.094    0.099   15.383   28.123
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.223   27.763
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   21.901   23.108
 apply_single                       127 13.6    0.001    0.001   21.900   23.107
 qs_ot_get_p                        127 10.4    0.002    0.003   21.477   22.115
 ot_diis_step                       116 11.6    0.014    0.015   21.577   21.579
 multiply_cannon_sync_h2d         29820 15.5   17.900   20.108   17.900   20.108
 cp_fm_cholesky_invert               11 10.9   16.651   16.664   16.651   16.664
 qs_ot_p2m_diag                      82 11.4    0.186    0.214   16.575   16.608
 make_m2s                          4970 13.5    0.086    0.090   14.167   15.819
 make_images                       4970 14.5    1.159    1.365   13.952   15.600
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   15.380   15.381
 sum_up_and_integrate               127 10.3    0.002    0.004   13.704   13.744
 integrate_v_rspace                 127 11.3    0.003    0.004   13.644   13.689
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.835   12.871
 calculate_rho_elec                 127  8.7    0.087    0.105   12.834   12.871
 init_scf_run                        11  5.9    0.001    0.003   12.707   12.709
 scf_env_initial_rho_setup           11  6.9    0.002    0.005   12.706   12.709
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   12.212   12.244
 cp_fm_diag_elpa_base                82 14.4   11.957   12.044   12.206   12.234
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   11.080   11.589
 multiply_cannon_metrocomm4       27335 15.5    0.104    0.117    3.824   10.728
 dbcsr_mm_accdrv_process          61726 16.2    5.560    6.534   10.070   10.625
 mp_irecv_dv                      68888 16.3    3.617   10.328    3.617   10.328
 make_images_data                  4970 15.5    0.064    0.075    8.381   10.264
 hybrid_alltoall_any               5155 16.4    0.346    1.526    7.108    9.842
 wfi_extrapolate                     11  7.9    0.003    0.018    8.338    8.338
 fft_wrap_pw1pw2                   1281 11.7    0.019    0.024    7.363    7.438
 grid_integrate_task_list           127 12.3    7.116    7.428    7.116    7.428
 density_rs2pw                      127  9.7    0.006    0.008    6.567    7.148
 cp_fm_cholesky_decompose            22 10.9    7.004    7.084    7.004    7.084
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.281    7.041
 calculate_dm_sparse                127  9.5    0.001    0.001    6.463    6.606
 fft_wrap_pw1pw2_140                519 12.2    0.247    0.257    6.438    6.498
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.141    6.150
 mp_sum_l                          7884 12.9    4.181    6.110    4.181    6.110
 fft3d_ps                          1281 13.7    2.743    2.917    5.824    5.893
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.240    5.448
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    5.337    5.407
 grid_collocate_task_list           127  9.7    4.959    5.369    4.959    5.369
 mp_allgather_i34                  2485 14.5    1.902    5.134    1.902    5.134
 mp_alltoall_d11v                  2401 14.1    4.130    4.609    4.130    4.609
 qs_energies_init_hamiltonians       11  5.9    0.014    0.052    4.206    4.313
 transfer_rs2pw                     519 10.6    0.014    0.062    3.486    4.286
 potential_pw2rs                    127 12.3    0.014    0.016    4.264    4.284
 calculate_first_density_matrix       1  7.0    0.005    0.024    4.180    4.187
 mp_sum_d                          4458 12.1    2.754    4.015    2.754    4.015
 dbcsr_complete_redistribute        393 12.7    0.758    0.855    3.133    3.963
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.762000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=804.545455, yerr=3.201239
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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             946.651136E+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             3992                  58351.
 MP_Allreduce        11057                   1000.
 MP_Sync                87
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.047    0.066  175.207  175.208
 qs_mol_dyn_low                       1  2.0    0.025    0.094  174.499  174.511
 qs_forces                           11  3.9    0.011    0.023  174.204  174.222
 qs_energies                         11  4.9    0.001    0.002  167.650  167.683
 scf_env_do_scf                      11  5.9    0.001    0.001  151.399  151.402
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  116.656  116.657
 velocity_verlet                     10  3.0    0.043    0.169  111.790  111.820
 dbcsr_multiply_generic            2507 12.6    0.184    0.188   81.958   83.105
 qs_scf_new_mos                     117  7.6    0.001    0.001   80.003   80.292
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   80.003   80.291
 ot_scf_mini                        117  9.6    0.003    0.004   75.764   76.092
 multiply_cannon                   2507 13.6    0.506    0.536   62.436   67.550
 multiply_cannon_loop              2507 14.6    1.127    1.195   59.484   62.151
 ot_mini                            117 10.6    0.001    0.001   42.570   42.895
 init_scf_loop                       11  6.9    0.000    0.000   34.644   34.645
 mp_waitall_1                    170520 16.6   24.640   34.487   24.640   34.487
 prepare_preconditioner              11  7.9    0.000    0.000   30.668   30.721
 make_preconditioner                 11  8.9    0.000    0.000   30.668   30.721
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.246   30.620
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.016   30.245   30.619
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.306   29.768
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.267   27.611
 multiply_cannon_multrec          20056 15.6   12.992   15.808   22.404   25.202
 multiply_cannon_metrocomm3       20056 15.6    0.060    0.065   15.403   24.672
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.060   23.389
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.626   20.623
 apply_single                       128 13.6    0.001    0.001   19.626   20.623
 ot_diis_step                       117 11.6    0.018    0.018   19.400   19.400
 qs_ot_get_p                        128 10.4    0.002    0.003   18.554   18.976
 make_m2s                          5014 13.6    0.077    0.084   14.501   15.752
 make_images                       5014 14.6    1.150    1.247   14.265   15.511
 multiply_cannon_sync_h2d         20056 15.6   13.707   15.421   13.707   15.421
 qs_ot_p2m_diag                      83 11.4    0.265    0.273   14.255   14.263
 cp_fm_cholesky_invert               11 10.9   14.204   14.213   14.204   14.213
 sum_up_and_integrate               128 10.3    0.002    0.003   13.629   13.652
 integrate_v_rspace                 128 11.3    0.003    0.004   13.570   13.594
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   13.203   13.204
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.024   13.057
 calculate_rho_elec                 128  8.7    0.132    0.146   13.023   13.057
 init_scf_run                        11  5.9    0.000    0.001   11.200   11.201
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.200   11.200
 make_images_data                  5014 15.6    0.061    0.072    8.625   10.296
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   10.047   10.066
 cp_fm_diag_elpa_base                83 14.4    9.635    9.805   10.044   10.063
 hybrid_alltoall_any               5200 16.5    0.449    2.040    7.433    9.737
 multiply_cannon_metrocomm4       17549 15.6    0.065    0.076    3.479    9.391
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.115    9.347
 mp_irecv_dv                      50230 16.2    3.348    9.127    3.348    9.127
 dbcsr_mm_accdrv_process          41502 16.2    5.690    5.985    8.866    8.997
 grid_integrate_task_list           128 12.3    7.321    7.730    7.321    7.730
 fft_wrap_pw1pw2                   1291 11.7    0.019    0.024    7.483    7.585
 wfi_extrapolate                     11  7.9    0.001    0.001    7.377    7.377
 cp_fm_cholesky_decompose            22 10.9    7.281    7.334    7.281    7.334
 cp_fm_upper_to_full                105 14.8    5.779    7.314    5.779    7.314
 density_rs2pw                      128  9.7    0.005    0.006    6.342    6.820
 fft_wrap_pw1pw2_140                523 12.2    0.282    0.290    6.592    6.705
 dbcsr_complete_redistribute        395 12.7    1.177    1.212    4.581    6.322
 calculate_dm_sparse                128  9.5    0.001    0.001    5.880    5.991
 fft3d_ps                          1291 13.7    2.760    2.982    5.796    5.867
 grid_collocate_task_list           128  9.7    5.153    5.521    5.153    5.521
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.491    5.500
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.602    5.286
 mp_alltoall_d11v                  2415 14.1    4.299    5.220    4.299    5.220
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.437    5.180
 mp_sum_l                          7950 12.9    3.197    4.722    3.197    4.722
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.578    4.705
 mp_allgather_i34                  2507 14.6    1.446    4.386    1.446    4.386
 transfer_fm_to_dbcsr                11  9.9    0.018    0.025    2.342    4.073
 potential_pw2rs                    128 12.3    0.020    0.022    4.040    4.048
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.927    3.962
 mp_alltoall_i22                    716 14.1    1.965    3.853    1.965    3.853
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.783    3.807
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.638    3.642
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.488    3.523
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.208000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=893.727273, yerr=7.398905
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               1.176543E+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             4043                  57626.
 MP_Allreduce        11184                   1079.
 MP_Sync                88
 MP_Alltoall          1724               12509604.
 MP_SendRecv          5934                  75008.
 MP_ISendRecv         5934                  75008.
 MP_Wait             22612
 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    0.015    0.088  188.850  188.854
 qs_mol_dyn_low                       1  2.0    0.003    0.003  188.406  188.422
 qs_forces                           11  3.9    0.004    0.004  188.288  188.294
 qs_energies                         11  4.9    0.002    0.003  181.204  181.217
 scf_env_do_scf                      11  5.9    0.001    0.001  164.189  164.201
 velocity_verlet                     10  3.0    0.006    0.018  125.202  125.208
 scf_env_do_scf_inner_loop          118  6.6    0.005    0.010  117.524  117.527
 dbcsr_multiply_generic            2529 12.6    0.192    0.197   81.099   81.750
 qs_scf_new_mos                     118  7.6    0.001    0.001   81.380   81.736
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   81.379   81.735
 ot_scf_mini                        118  9.6    0.003    0.003   76.550   76.891
 multiply_cannon                   2529 13.6    0.555    0.583   56.266   58.067
 multiply_cannon_loop              2529 14.6    1.861    1.960   52.749   54.358
 init_scf_loop                       11  6.9    0.000    0.000   46.544   46.546
 ot_mini                            118 10.6    0.001    0.001   43.039   43.367
 prepare_preconditioner              11  7.9    0.000    0.000   42.478   42.501
 make_preconditioner                 11  8.9    0.000    0.000   42.478   42.501
 make_full_inverse_cholesky          11  9.9    0.011    0.022   36.006   41.122
 multiply_cannon_multrec          30348 15.6   13.760   19.201   27.099   32.298
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.441   29.672
 qs_ks_build_kohn_sham_matrix       129  9.3    0.016    0.018   29.440   29.671
 mp_waitall_1                    149172 16.7   16.977   26.943   16.977   26.943
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.613   26.819
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.593   23.942
 make_m2s                          5058 13.6    0.093    0.098   20.488   20.978
 make_images                       5058 14.6    1.967    2.307   20.187   20.680
 qs_ot_get_p                        129 10.4    0.016    0.024   19.585   19.972
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   18.884   19.409
 apply_single                       129 13.6    0.001    0.001   18.884   19.409
 ot_diis_step                       118 11.6    0.018    0.018   19.325   19.326
 cp_fm_upper_to_full                106 14.8   11.709   17.238   11.709   17.238
 cp_fm_cholesky_invert               11 10.9   16.062   16.071   16.062   16.071
 qs_ot_p2m_diag                      84 11.4    0.347    0.394   15.384   15.438
 multiply_cannon_metrocomm3       30348 15.6    0.050    0.053    6.369   15.090
 cp_dbcsr_syevd                      84 12.4    0.005    0.006   13.956   13.959
 sum_up_and_integrate               129 10.3    0.002    0.003   13.798   13.823
 integrate_v_rspace                 129 11.3    0.003    0.004   13.737   13.764
 dbcsr_mm_accdrv_process          62780 16.2    8.620    9.554   12.901   13.450
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.349   13.396
 calculate_rho_elec                 129  8.7    0.175    0.191   13.348   13.395
 dbcsr_complete_redistribute        397 12.7    1.487    1.596    9.239   13.093
 make_images_data                  5058 15.6    0.065    0.071   10.800   11.831
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002    7.855   11.691
 hybrid_alltoall_any               5245 16.5    0.531    2.219    9.855   11.442
 init_scf_run                        11  5.9    0.000    0.001   11.124   11.125
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   11.124   11.125
 multiply_cannon_sync_h2d         30348 15.6   10.448   10.991   10.448   10.991
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   10.672   10.690
 cp_fm_diag_elpa_base                84 14.4    9.685   10.024   10.665   10.682
 transfer_fm_to_dbcsr                11  9.9    0.002    0.011    6.450   10.218
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.963   10.213
 mp_alltoall_i22                    720 14.1    5.677    9.573    5.677    9.573
 grid_integrate_task_list           129 12.3    7.582    7.949    7.582    7.949
 fft_wrap_pw1pw2                   1301 11.7    0.019    0.024    7.808    7.865
 cp_fm_cholesky_decompose            22 10.9    7.510    7.591    7.510    7.591
 wfi_extrapolate                     11  7.9    0.001    0.001    7.572    7.572
 multiply_cannon_metrocomm4       25290 15.6    0.079    0.090    2.822    7.478
 mp_irecv_dv                      76751 16.2    2.667    7.193    2.667    7.193
 fft_wrap_pw1pw2_140                527 12.2    0.327    0.337    6.897    6.981
 density_rs2pw                      129  9.7    0.005    0.006    6.294    6.728
 calculate_dm_sparse                129  9.5    0.001    0.001    6.517    6.587
 fft3d_ps                          1301 13.7    2.952    2.999    5.987    6.041
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.677    5.743
 grid_collocate_task_list           129  9.7    5.327    5.714    5.327    5.714
 mp_alltoall_d11v                  2429 14.1    5.099    5.354    5.099    5.354
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.591    4.670
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.513    4.625
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    4.393    4.393
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.287    4.369
 potential_pw2rs                    129 12.3    0.022    0.022    4.002    4.010
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.854000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1095.181818, yerr=29.004132
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410020794368       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1947767668736       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957875093504       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963540389888       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714619674624       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       11444697722880       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019185291264       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019185291264       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624869085184       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.820203E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.821533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705859104       0.0%      0.0%    100.0%
 number of processed stacks               1948544       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3441.5
 marketing flops                   143.531365E+12
 -------------------------------------------------------------------------------
 # multiplications                           2496
 max memory usage/rank               1.560527E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  239616
 MPI messages size (bytes):
  total size                         1.321658E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.515732E+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              113856              59693334528
   4194304 < size <= 16777216              104112             545846722560
  16777216 < size                           20064             716108641296
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8885                     51.
 MP_Alltoall          9606                 802511.
 MP_ISend            39892                2096308.
 MP_IRecv            39892                2095413.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3951                  58940.
 MP_Allreduce        10955                   1170.
 MP_Sync                86
 MP_Alltoall          1700               18828285.
 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    0.061    0.078  170.936  170.936
 qs_mol_dyn_low                       1  2.0    0.003    0.003  170.281  170.307
 qs_forces                           11  3.9    0.004    0.005  170.150  170.153
 qs_energies                         11  4.9    0.032    0.050  162.737  162.744
 scf_env_do_scf                      11  5.9    0.001    0.001  144.096  144.113
 velocity_verlet                     10  3.0    0.047    0.048  110.590  110.594
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  108.131  108.133
 dbcsr_multiply_generic            2496 12.6    0.182    0.189   71.986   72.263
 qs_scf_new_mos                     116  7.6    0.001    0.001   72.012   72.107
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   72.012   72.106
 ot_scf_mini                        116  9.6    0.003    0.004   67.639   67.714
 multiply_cannon                   2496 13.6    0.556    0.589   53.453   56.941
 multiply_cannon_loop              2496 14.6    0.804    0.840   50.461   51.126
 ot_mini                            116 10.6    0.001    0.001   37.263   37.337
 init_scf_loop                       11  6.9    0.000    0.000   35.814   35.816
 prepare_preconditioner              11  7.9    0.000    0.000   31.949   31.976
 make_preconditioner                 11  8.9    0.000    0.000   31.949   31.976
 mp_waitall_1                    125208 16.7   24.462   30.816   24.462   30.816
 make_full_inverse_cholesky          11  9.9    0.013    0.027   29.764   30.060
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.947   29.029
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   28.947   29.029
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.379   26.456
 multiply_cannon_multrec           9984 15.6   10.356   14.289   18.308   21.190
 qs_ot_get_derivative               116 11.6    0.001    0.002   20.423   20.502
 multiply_cannon_metrocomm3        9984 15.6    0.025    0.026   12.387   19.324
 cp_fm_cholesky_invert               11 10.9   18.203   18.209   18.203   18.209
 qs_ot_get_p                        127 10.4    0.046    0.058   17.777   17.841
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   16.876   17.009
 apply_single                       127 13.6    0.001    0.001   16.875   17.008
 ot_diis_step                       116 11.6    0.020    0.020   16.771   16.771
 make_m2s                          4992 13.6    0.064    0.069   14.742   15.552
 make_images                       4992 14.6    2.140    2.561   14.435   15.243
 qs_ot_p2m_diag                      82 11.4    0.490    0.495   13.948   13.987
 sum_up_and_integrate               127 10.3    0.002    0.002   13.752   13.799
 integrate_v_rspace                 127 11.3    0.004    0.004   13.691   13.740
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.481   13.521
 calculate_rho_elec                 127  8.7    0.255    0.266   13.481   13.521
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   12.779   12.816
 init_scf_run                        11  5.9    0.000    0.001   11.741   11.741
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   11.741   11.741
 multiply_cannon_sync_h2d          9984 15.6   10.843   11.175   10.843   11.175
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.894    9.906
 cp_fm_diag_elpa_base                82 14.4    9.653    9.730    9.890    9.902
 make_images_data                  4992 15.6    0.055    0.064    8.508    9.804
 hybrid_alltoall_any               5177 16.4    0.839    3.755    8.374    9.745
 dbcsr_mm_accdrv_process          20634 16.1    3.271    4.284    7.604    8.348
 fft_wrap_pw1pw2                   1281 11.7    0.018    0.020    8.148    8.178
 cp_fm_cholesky_decompose            22 10.9    8.017    8.114    8.017    8.114
 grid_integrate_task_list           127 12.3    7.688    8.042    7.688    8.042
 qs_ot_get_derivative_diag           76 12.4    0.002    0.003    7.957    8.015
 wfi_extrapolate                     11  7.9    0.001    0.001    7.281    7.281
 fft_wrap_pw1pw2_140                519 12.2    0.431    0.438    7.146    7.176
 multiply_cannon_metrocomm1        9984 15.6    0.030    0.031    4.308    7.130
 density_rs2pw                      127  9.7    0.005    0.005    6.216    6.587
 calculate_dm_sparse                127  9.5    0.001    0.001    6.143    6.218
 fft3d_ps                          1281 13.7    3.089    3.202    6.134    6.175
 grid_collocate_task_list           127  9.7    5.533    5.849    5.533    5.849
 dbcsr_complete_redistribute        393 12.7    2.172    2.230    5.450    5.843
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.685    5.695
 qs_energies_init_hamiltonians       11  5.9    0.018    0.020    5.276    5.277
 mp_alltoall_d11v                  2401 14.1    4.729    5.232    4.729    5.232
 mp_allgather_i34                  2496 14.6    1.133    4.583    1.133    4.583
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.466    4.499
 calculate_first_density_matrix       1  7.0    0.000    0.000    4.185    4.188
 potential_pw2rs                    127 12.3    0.026    0.027    3.969    3.976
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    3.590    3.935
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.602    3.891
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.715    3.773
 multiply_cannon_metrocomm4        7488 15.6    0.025    0.027    1.686    3.658
 mp_irecv_dv                      28706 15.9    1.648    3.589    1.648    3.589
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.537    3.564
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.457    3.515
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.464    3.470
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.936000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1469.909091, yerr=28.820619
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420243808256       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528908111872       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514772E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.696234E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755942624       0.0%      0.0%    100.0%
 number of processed stacks               1964048       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3439.8
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               3.146719E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  100280
 MPI messages size (bytes):
  total size                         1.136195E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.330227E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  44                  2883584
    131072 < size <=  4194304               45208              35089547264
   4194304 < size <= 16777216               44352             379752284160
  16777216 < size                           10104             721350290592
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  58881.
 MP_Allreduce        11127                   1502.
 MP_Sync                87
 MP_Alltoall          1712               36974169.
 MP_SendRecv          1792                 218624.
 MP_ISendRecv         1792                 218624.
 MP_Wait              9802
 MP_ISend             6408                1080322.
 MP_IRecv             6408                1080322.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.055  291.291  291.292
 qs_mol_dyn_low                       1  2.0    0.004    0.012  290.697  290.718
 qs_forces                           11  3.9    0.004    0.005  290.591  290.595
 qs_energies                         11  4.9    0.109    0.126  281.741  281.747
 scf_env_do_scf                      11  5.9    0.001    0.001  258.587  258.598
 velocity_verlet                     10  3.0    0.017    0.019  210.164  210.172
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.009  134.534  134.535
 init_scf_loop                       11  6.9    0.000    0.000  123.763  123.764
 prepare_preconditioner              11  7.9    0.000    0.000  119.034  119.054
 make_preconditioner                 11  8.9    0.000    0.000  119.034  119.054
 make_full_inverse_cholesky          11  9.9    0.038    0.039   95.691  116.135
 qs_scf_new_mos                     117  7.6    0.001    0.001   91.429   91.531
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   91.428   91.530
 ot_scf_mini                        117  9.6    0.004    0.004   86.565   86.615
 dbcsr_multiply_generic            2507 12.6    0.220    0.231   82.898   83.347
 cp_fm_upper_to_full                105 14.8   52.726   75.000   52.726   75.000
 multiply_cannon                   2507 13.6    0.685    0.723   59.440   61.086
 multiply_cannon_loop              2507 14.6    1.047    1.071   55.398   56.737
 ot_mini                            117 10.6    0.001    0.001   45.196   45.275
 dbcsr_complete_redistribute        395 12.7    3.984    4.073   29.392   42.048
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   25.826   38.435
 transfer_fm_to_dbcsr                11  9.9    0.030    0.031   23.299   35.763
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.912   33.988
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.017   33.911   33.988
 cp_fm_cholesky_invert               11 10.9   33.685   33.691   33.685   33.691
 mp_alltoall_i22                    716 14.1   21.056   33.505   21.056   33.505
 mp_waitall_1                    103674 16.8   28.467   32.321   28.467   32.321
 qs_ks_update_qs_env                128  7.6    0.001    0.001   31.540   31.607
 qs_ot_get_p                        128 10.4    0.003    0.003   26.426   26.571
 qs_ot_get_derivative               117 11.6    0.002    0.002   24.980   25.028
 qs_ot_p2m_diag                      83 11.4    0.879    0.885   22.218   22.248
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   20.409   20.412
 multiply_cannon_metrocomm3       10028 15.6    0.024    0.026   19.118   20.325
 make_m2s                          5014 13.6    0.074    0.076   18.729   20.192
 ot_diis_step                       117 11.6    0.022    0.022   20.175   20.175
 make_images                       5014 14.6    3.079    3.266   18.245   19.708
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.397   19.625
 apply_single                       128 13.6    0.001    0.001   19.397   19.625
 multiply_cannon_multrec          10028 15.6   10.379   12.213   18.293   18.394
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   17.177   17.178
 cp_fm_diag_elpa_base                83 14.4   12.786   14.390   17.173   17.173
 qs_rho_update_rho_low              128  7.7    0.001    0.001   16.019   16.030
 calculate_rho_elec                 128  8.7    0.482    0.483   16.019   16.029
 sum_up_and_integrate               128 10.3    0.002    0.002   15.853   15.940
 integrate_v_rspace                 128 11.3    0.004    0.005   15.789   15.876
 multiply_cannon_sync_h2d         10028 15.6   14.308   14.328   14.308   14.328
 hybrid_alltoall_any               5200 16.5    1.316    3.055   10.836   12.917
 make_images_data                  5014 15.6    0.062    0.067   10.616   12.776
 init_scf_run                        11  5.9    0.000    0.001   12.645   12.646
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   12.645   12.646
 fft_wrap_pw1pw2                   1291 11.7    0.021    0.021   10.173   10.187
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.805    9.841
 dbcsr_mm_accdrv_process          20762 16.1    4.257    6.201    7.662    9.479
 cp_fm_cholesky_decompose            22 10.9    9.073    9.097    9.073    9.097
 wfi_extrapolate                     11  7.9    0.001    0.001    9.010    9.010
 fft_wrap_pw1pw2_140                523 12.2    0.824    0.826    8.980    8.990
 grid_integrate_task_list           128 12.3    8.554    8.758    8.554    8.758
 qs_energies_init_hamiltonians       11  5.9    0.010    0.069    8.163    8.165
 fft3d_ps                          1291 13.7    3.987    3.998    7.473    7.499
 mp_alltoall_d11v                  2415 14.1    7.141    7.339    7.141    7.339
 density_rs2pw                      128  9.7    0.005    0.005    7.006    7.058
 calculate_dm_sparse                128  9.5    0.001    0.001    6.768    6.818
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.541    6.618
 grid_collocate_task_list           128  9.7    6.413    6.490    6.413    6.490
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.283    6.422
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.292000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2860.363636, yerr=138.682943
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               1.259184E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255646.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54               25576241.
 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    0.083    0.224   86.885   86.905
 qs_energies                          1  2.0    0.003    0.026   85.913   86.062
 ls_scf                               1  3.0    0.002    0.016   84.433   84.551
 dbcsr_multiply_generic             111  6.7    0.017    0.038   72.704   72.868
 multiply_cannon                    111  7.7    0.018    0.027   55.904   57.089
 multiply_cannon_loop               111  8.7    0.227    0.244   52.508   53.949
 ls_scf_main                          1  4.0    0.001    0.020   52.469   52.474
 density_matrix_trs4                  2  5.0    0.003    0.043   46.861   46.929
 ls_scf_init_scf                      1  4.0    0.002    0.007   28.902   28.928
 ls_scf_init_matrix_S                 1  5.0    0.001    0.011   27.486   27.548
 mp_waitall_1                     11031 10.9   22.344   25.371   22.344   25.371
 matrix_sqrt_Newton_Schulz            2  6.5    0.003    0.011   25.011   25.033
 multiply_cannon_multrec           2664  9.7    8.125    8.957   15.582   17.389
 multiply_cannon_sync_h2d          2664  9.7   13.625   15.470   13.625   15.470
 make_m2s                           222  7.7    0.008    0.011   13.127   13.639
 make_images                        222  8.7    0.099    0.109   13.105   13.620
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.565   13.255
 hybrid_alltoall_any                227 10.6    0.223    1.881    6.674    8.323
 make_images_data                   222  9.7    0.005    0.020    7.680    8.307
 dbcsr_mm_accdrv_process           4760 10.4    0.592    0.711    7.073    8.015
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.444    7.726
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.281    7.159    6.281    7.159
 calculate_norms                   4752  9.8    5.523    6.193    5.523    6.193
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.061    5.252
 mp_sum_l                           887  5.1    3.164    4.882    3.164    4.882
 multiply_cannon_metrocomm4        2442  9.7    0.011    0.014    2.071    3.709
 mp_irecv_dv                       6231 10.9    2.056    3.683    2.056    3.683
 make_images_sizes                  222  9.7    0.000    0.000    0.810    3.679
 mp_alltoall_i44                    222 10.7    0.810    3.678    0.810    3.678
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.329    3.674
 arnoldi_extremal                     4  6.8    0.000    0.000    3.194    3.222
 arnoldi_normal_ev                    4  7.8    0.001    0.002    3.194    3.222
 ls_scf_post                          1  4.0    0.005    0.036    3.060    3.166
 build_subspace                      16  8.4    0.009    0.012    3.096    3.099
 ls_scf_store_result                  1  5.0    0.000    0.000    2.864    2.904
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.278    2.685
 dbcsr_merge_single_wm              555 10.7    0.448    0.567    2.270    2.676
 make_images_pack                   222  9.7    2.212    2.627    2.214    2.629
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.309    2.554
 dbcsr_matrix_vector_mult_local     304 10.0    2.063    2.457    2.065    2.459
 dbcsr_sort_data                    658 11.4    2.081    2.434    2.081    2.434
 ls_scf_dm_to_ks                      2  5.0    0.000    0.004    2.313    2.417
 buffer_matrices_ensure_size        222  8.7    1.743    2.054    1.743    2.054
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.973    2.003
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.964    1.994
 qs_ks_build_kohn_sham_matrix         3  8.3    0.016    0.086    1.964    1.994
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.905000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1136.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               2.170851E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.054   90.359   90.359
 qs_energies                          1  2.0    0.000    0.000   89.804   89.809
 ls_scf                               1  3.0    0.000    0.000   88.348   88.352
 dbcsr_multiply_generic             111  6.7    0.015    0.016   74.143   74.457
 multiply_cannon                    111  7.7    0.028    0.046   52.448   57.254
 ls_scf_main                          1  4.0    0.000    0.000   54.397   54.400
 multiply_cannon_loop               111  8.7    0.135    0.146   49.650   53.491
 density_matrix_trs4                  2  5.0    0.002    0.003   48.739   48.976
 ls_scf_init_scf                      1  4.0    0.000    0.001   30.268   30.269
 mp_waitall_1                      9105 10.9   20.201   29.376   20.201   29.376
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.049   29.162
 multiply_cannon_multrec           1332  9.7   13.421   17.061   22.791   27.538
 matrix_sqrt_Newton_Schulz            2  6.5    0.053    0.078   26.563   26.572
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   10.998   20.795
 make_m2s                           222  7.7    0.006    0.008   15.103   15.645
 make_images                        222  8.7    1.370    1.697   15.072   15.616
 dbcsr_mm_accdrv_process           4041 10.4    0.338    0.543    8.960   10.532
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.474    9.989    8.474    9.989
 hybrid_alltoall_any                227 10.6    0.543    2.591    8.090    9.716
 make_images_data                   222  9.7    0.004    0.005    8.729    9.595
 mp_sum_l                           887  5.1    5.120    8.288    5.120    8.288
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.205    7.672
 mp_irecv_dv                       3311 11.0    3.184    7.616    3.184    7.616
 calculate_norms                   2376  9.8    6.068    6.695    6.068    6.695
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.877    6.645
 multiply_cannon_sync_h2d          1332  9.7    4.955    6.346    4.955    6.346
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.907    5.102
 arnoldi_extremal                     4  6.8    0.000    0.000    4.796    4.858
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.795    4.858
 build_subspace                      16  8.4    0.014    0.021    4.392    4.393
 ls_scf_post                          1  4.0    0.000    0.000    3.683    3.687
 ls_scf_store_result                  1  5.0    0.000    0.000    3.412    3.504
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.155    3.395
 dbcsr_matrix_vector_mult_local     304 10.0    2.766    3.264    2.768    3.266
 mp_allgather_i34                   111  8.7    0.771    3.019    0.771    3.019
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.594    2.685
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.123    2.586
 dbcsr_data_new                    4174 10.1    2.123    2.413    2.123    2.413
 make_images_pack                   222  9.7    1.821    2.129    1.824    2.131
 dbcsr_sort_data                    436 11.2    1.845    2.094    1.845    2.094
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.891    1.893
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.878    1.880
 qs_ks_build_kohn_sham_matrix         3  8.3    0.006    0.015    1.878    1.880
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.359000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1796.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               2.938958E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265448.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.030    0.063   93.827   93.829
 qs_energies                          1  2.0    0.000    0.000   93.138   93.142
 ls_scf                               1  3.0    0.000    0.000   91.281   91.284
 dbcsr_multiply_generic             111  6.7    0.016    0.017   75.903   76.222
 ls_scf_main                          1  4.0    0.000    0.000   57.049   57.053
 multiply_cannon                    111  7.7    0.031    0.066   52.315   56.314
 multiply_cannon_loop               111  8.7    0.116    0.130   49.555   54.217
 density_matrix_trs4                  2  5.0    0.002    0.003   51.120   51.371
 mp_waitall_1                      7281 11.0   23.745   34.296   23.745   34.296
 ls_scf_init_scf                      1  4.0    0.013    0.014   30.596   30.597
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.416   29.480
 matrix_sqrt_Newton_Schulz            2  6.5    0.006    0.020   27.002   27.016
 multiply_cannon_multrec            888  9.7   12.650   15.763   21.300   25.242
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.232   23.964
 make_m2s                           222  7.7    0.006    0.006   16.420   17.182
 make_images                        222  8.7    1.584    1.863   16.382   17.141
 make_images_data                   222  9.7    0.004    0.004    9.519   10.708
 hybrid_alltoall_any                227 10.6    0.638    2.919    9.091   10.317
 dbcsr_mm_accdrv_process           3754 10.4    0.324    0.493    8.166    9.413
 mp_sum_l                           887  5.1    5.490    9.195    5.490    9.195
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.730    8.921    7.730    8.921
 multiply_cannon_sync_h2d           888  9.7    6.023    7.568    6.023    7.568
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.479    7.318
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.264    7.313
 mp_irecv_dv                       2335 11.1    2.463    7.258    2.463    7.258
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.635    6.652
 arnoldi_extremal                     4  6.8    0.000    0.000    5.122    5.138
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.122    5.138
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.798    5.042
 calculate_norms                   1584  9.8    4.406    4.837    4.406    4.837
 build_subspace                      16  8.4    0.014    0.020    4.820    4.825
 mp_allgather_i34                   111  8.7    0.876    3.804    0.876    3.804
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.461    3.797
 ls_scf_post                          1  4.0    0.000    0.000    3.637    3.642
 dbcsr_matrix_vector_mult_local     304 10.0    3.048    3.638    3.050    3.639
 ls_scf_store_result                  1  5.0    0.000    0.000    3.375    3.454
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.838    2.938
 dbcsr_data_new                    4116  9.9    2.121    2.468    2.121    2.468
 make_images_sizes                  222  9.7    0.000    0.000    1.083    2.378
 mp_alltoall_i44                    222 10.7    1.083    2.378    1.083    2.378
 dbcsr_sort_data                    325 11.1    1.854    2.112    1.854    2.112
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.915    1.917
 dbcsr_finalize                     304  7.8    0.026    0.032    1.609    1.913
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.897    1.899
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.897    1.899
 make_images_pack                   222  9.7    1.630    1.884    1.633    1.887
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.829000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2252.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               3.430531E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.060    0.114   97.475   97.482
 qs_energies                          1  2.0    0.001    0.014   96.718   96.765
 ls_scf                               1  3.0    0.000    0.001   94.855   94.876
 dbcsr_multiply_generic             111  6.7    0.016    0.017   78.441   78.663
 ls_scf_main                          1  4.0    0.001    0.019   58.783   58.785
 multiply_cannon                    111  7.7    0.041    0.080   51.840   55.754
 density_matrix_trs4                  2  5.0    0.005    0.067   52.675   52.816
 multiply_cannon_loop               111  8.7    0.151    0.168   46.831   49.739
 ls_scf_init_scf                      1  4.0    0.000    0.002   32.809   32.815
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   31.397   31.463
 mp_waitall_1                      6369 11.0   22.832   30.364   22.832   30.364
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   28.931   28.945
 multiply_cannon_multrec           1332  9.7   14.168   17.147   22.147   24.908
 make_m2s                           222  7.7    0.007    0.007   21.183   22.534
 make_images                        222  8.7    3.146    3.611   21.132   22.486
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.340   16.894
 make_images_data                   222  9.7    0.004    0.004   11.847   13.405
 hybrid_alltoall_any                227 10.6    0.799    3.787   11.241   12.979
 dbcsr_mm_accdrv_process           3641 10.4    0.288    0.478    7.620    9.155
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.179    8.657    7.179    8.657
 mp_sum_l                           887  5.1    3.877    6.835    3.877    6.835
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.084    6.086
 mp_irecv_dv                       3229 10.9    2.060    6.016    2.060    6.016
 multiply_cannon_sync_h2d          1332  9.7    5.418    5.955    5.418    5.955
 arnoldi_extremal                     4  6.8    0.000    0.000    5.246    5.259
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.246    5.258
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.961    5.254
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.479    4.938
 build_subspace                      16  8.4    0.014    0.021    4.910    4.917
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.536    4.750
 calculate_norms                   2376  9.8    4.214    4.521    4.214    4.521
 mp_allgather_i34                   111  8.7    2.120    4.243    2.120    4.243
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.022    3.603    3.919
 dbcsr_matrix_vector_mult_local     304 10.0    3.231    3.741    3.233    3.743
 dbcsr_sort_data                    658 11.4    3.077    3.444    3.077    3.444
 ls_scf_post                          1  4.0    0.002    0.017    3.262    3.285
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.837    3.266
 dbcsr_merge_single_wm              555 10.7    0.541    0.664    2.828    3.258
 ls_scf_dm_to_ks                      2  5.0    0.001    0.010    2.984    3.030
 ls_scf_store_result                  1  5.0    0.000    0.000    2.970    3.025
 dbcsr_data_release               10477 10.7    1.588    2.466    1.588    2.466
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.010    2.019
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.987    1.996
 qs_ks_build_kohn_sham_matrix         3  8.3    0.010    0.015    1.987    1.996
 dbcsr_finalize                     304  7.8    0.049    0.061    1.798    1.981
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.482000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2796.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               4.813738E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265536.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.077   91.791   91.791
 qs_energies                          1  2.0    0.000    0.000   91.014   91.019
 ls_scf                               1  3.0    0.000    0.000   89.064   89.069
 dbcsr_multiply_generic             111  6.7    0.017    0.019   70.595   70.769
 ls_scf_main                          1  4.0    0.000    0.000   56.299   56.299
 multiply_cannon                    111  7.7    0.074    0.117   52.242   55.839
 multiply_cannon_loop               111  8.7    0.088    0.095   49.710   51.301
 density_matrix_trs4                  2  5.0    0.002    0.003   49.293   49.357
 ls_scf_init_scf                      1  4.0    0.000    0.001   29.340   29.345
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.111   28.146
 mp_waitall_1                      5436 11.0   23.917   27.986   23.917   27.986
 matrix_sqrt_Newton_Schulz            2  6.5    0.041    0.055   26.029   26.039
 multiply_cannon_multrec            444  9.7   13.808   16.120   20.978   23.749
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.325   15.315
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    6.110   14.823
 make_m2s                           222  7.7    0.005    0.005   13.574   14.472
 make_images                        222  8.7    2.038    2.480   13.507   14.402
 hybrid_alltoall_any                227 10.6    0.802    3.838    8.106    9.724
 make_images_data                   222  9.7    0.003    0.004    8.299    9.539
 multiply_cannon_sync_h2d           444  9.7    6.688    8.417    6.688    8.417
 dbcsr_mm_accdrv_process           3003 10.4    0.369    0.420    6.849    7.960
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.481    7.565    6.481    7.565
 arnoldi_extremal                     4  6.8    0.000    0.000    5.882    5.913
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.882    5.913
 build_subspace                      16  8.4    0.015    0.020    5.451    5.460
 mp_sum_l                           887  5.1    2.787    5.210    2.787    5.210
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.492    4.711
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.022    4.195    4.393
 dbcsr_matrix_vector_mult_local     304 10.0    3.734    4.187    3.736    4.189
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.923    4.151
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.582    3.907
 mp_irecv_dv                       1241 11.2    1.565    3.874    1.565    3.874
 calculate_norms                    792  9.8    3.613    3.732    3.613    3.732
 mp_allgather_i34                   111  8.7    1.098    3.563    1.098    3.563
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.487    3.559
 ls_scf_post                          1  4.0    0.000    0.000    3.426    3.431
 make_images_sizes                  222  9.7    0.000    0.000    0.883    3.351
 mp_alltoall_i44                    222 10.7    0.883    3.351    0.883    3.351
 ls_scf_store_result                  1  5.0    0.000    0.000    3.220    3.252
 dbcsr_data_new                    4608  9.7    1.810    2.269    1.810    2.269
 dbcsr_finalize                     304  7.8    0.062    0.077    2.199    2.261
 dbcsr_merge_all                    275  8.9    0.479    0.521    2.055    2.097
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.032    2.032
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.999    1.999
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.999    1.999
 qs_energies_init_hamiltonians        1  3.0    0.001    0.003    1.934    1.934
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.791000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3757.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_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               9.030803E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284089.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.084    0.104  104.927  104.928
 qs_energies                          1  2.0    0.000    0.000  103.419  103.422
 ls_scf                               1  3.0    0.000    0.000  100.465  100.468
 dbcsr_multiply_generic             111  6.7    0.024    0.027   74.343   74.491
 ls_scf_main                          1  4.0    0.000    0.000   63.122   63.123
 density_matrix_trs4                  2  5.0    0.002    0.003   54.330   54.390
 multiply_cannon                    111  7.7    0.146    0.187   48.251   50.327
 multiply_cannon_loop               111  8.7    0.098    0.099   45.226   45.806
 ls_scf_init_scf                      1  4.0    0.001    0.001   33.544   33.545
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.129   32.152
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   29.432   29.441
 mp_waitall_1                      4527 11.1   21.369   25.167   21.369   25.167
 make_m2s                           222  7.7    0.005    0.005   22.435   23.555
 make_images                        222  8.7    3.567    3.884   22.327   23.445
 multiply_cannon_multrec            444  9.7   17.834   18.489   22.515   23.204
 hybrid_alltoall_any                227 10.6    1.653    3.617   12.607   15.376
 make_images_data                   222  9.7    0.003    0.004   12.788   14.961
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.001   10.313
 multiply_cannon_sync_h2d           444  9.7    8.777    8.835    8.777    8.835
 arnoldi_extremal                     4  6.8    0.000    0.000    7.483    7.505
 arnoldi_normal_ev                    4  7.8    0.002    0.008    7.483    7.505
 build_subspace                      16  8.4    0.026    0.036    6.928    6.946
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.546    5.701
 dbcsr_matrix_vector_mult_local     304 10.0    5.124    5.422    5.127    5.425
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.887    5.161
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.907    5.000
 dbcsr_mm_accdrv_process           1814 10.4    0.248    0.362    4.502    4.627
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.163    4.298    4.163    4.298
 ls_scf_post                          1  4.0    0.000    0.000    3.798    3.801
 make_images_sizes                  222  9.7    0.000    0.000    1.498    3.638
 mp_alltoall_i44                    222 10.7    1.498    3.638    1.498    3.638
 mp_allgather_i34                   111  8.7    1.129    3.571    1.129    3.571
 ls_scf_store_result                  1  5.0    0.000    0.000    3.508    3.543
 calculate_norms                    792  9.8    3.246    3.312    3.246    3.312
 dbcsr_finalize                     304  7.8    0.082    0.089    3.078    3.185
 dbcsr_merge_all                    275  8.9    0.886    0.918    2.863    2.963
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.923    2.923
 dbcsr_complete_redistribute          5  7.6    1.421    1.471    2.742    2.863
 dbcsr_sort_data                    325 11.1    2.437    2.513    2.437    2.513
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.389    2.506
 dbcsr_new_transposed                 4  7.5    0.255    0.279    2.325    2.349
 dbcsr_data_new                    6591  9.6    1.863    2.310    1.863    2.310
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.280    2.282
 dbcsr_frobenius_norm                74  6.6    2.057    2.133    2.207    2.241
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.214    2.216
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    2.214    2.216
 dbcsr_add_d                        103  6.2    0.000    0.000    2.126    2.204
 dbcsr_add_anytype                  103  7.2    0.859    0.891    2.125    2.204
 dbcsr_data_release               12724 10.6    1.989    2.179    1.989    2.179
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=104.928000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7197.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d3f223ab808785118aa8f0a47e0c6d072683d8a1_performance_tests/27/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32        7009386627072       0.0%      0.0%    100.0%
 flops     9 x     9 x    32        7335108845568       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        9866241589248       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        9884108906496       0.0%      0.0%    100.0%
 flops    22 x    22 x    32       13354440523776       0.0%      0.0%    100.0%
 flops    32 x    32 x     9       20607185977344       0.0%      0.0%    100.0%
 flops    32 x    32 x    22       25186560638976       0.0%      0.0%    100.0%
 flops     9 x    32 x    32       28458319085568       0.0%      0.0%    100.0%
 flops    22 x    32 x    32       34782389993472       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       42881542373376       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       55680402235392       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       55680402235392       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       72328573419520       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%      0.0%    100.0%
 flops max/rank                    733.641090E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        26899403712       0.0%      0.0%    100.0%
 number of processed stacks             118860288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     226.3
 marketing flops                   780.439111E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             585.674752E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  78072.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588              993457479.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.096    0.280  270.035  270.037
 qs_mol_dyn_low                       1  2.0    0.021    0.145  268.667  268.687
 qs_forces                            5  3.8    0.051    0.092  268.368  268.380
 qs_energies                          5  4.8    0.003    0.023  264.980  265.069
 scf_env_do_scf                       5  5.8    0.000    0.002  250.358  250.361
 scf_env_do_scf_inner_loop          105  6.6    0.007    0.041  218.790  218.809
 qs_scf_new_mos                     105  7.6    0.000    0.001  172.632  172.860
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  172.632  172.860
 ot_scf_mini                        105  9.6    0.003    0.004  162.642  162.816
 dbcsr_multiply_generic            1445 12.2    0.132    0.140  135.163  135.788
 multiply_cannon                   1445 13.2    0.275    0.304  114.362  116.110
 velocity_verlet                      4  3.0    0.022    0.145  114.309  114.351
 multiply_cannon_loop              1445 14.2    2.851    2.995  112.078  113.607
 qs_ot_get_p                        112 10.4    0.001    0.005   69.923   70.216
 ot_mini                            105 10.6    0.001    0.001   62.348   62.488
 qs_ot_p2m_diag                      40 11.0    0.020    0.034   57.804   57.938
 cp_dbcsr_syevd                      40 12.0    0.002    0.013   54.229   54.231
 cp_fm_syevd                         40 13.0    0.001    0.013   48.234   48.372
 multiply_cannon_multrec          69360 15.2   29.732   34.367   39.834   44.878
 mp_waitall_1                    488190 16.1   37.741   44.321   37.741   44.321
 cp_fm_redistribute_end              40 14.0   21.403   42.704   21.411   42.709
 cp_fm_syevd_base                    40 14.0   21.279   42.583   21.279   42.583
 qs_ot_get_derivative                55 11.6    0.001    0.001   40.457   40.605
 multiply_cannon_metrocomm3       69360 15.2    0.200    0.209   26.291   33.191
 multiply_cannon_sync_h2d         69360 15.2   28.900   32.817   28.900   32.817
 rebuild_ks_matrix                  110  8.4    0.000    0.000   31.421   31.616
 qs_ks_build_kohn_sham_matrix       110  9.4    0.015    0.089   31.421   31.615
 init_scf_loop                        7  6.6    0.002    0.068   31.516   31.519
 qs_ks_update_qs_env                112  7.6    0.001    0.001   28.827   29.011
 prepare_preconditioner               7  7.6    0.000    0.000   25.936   25.975
 make_preconditioner                  7  8.6    0.002    0.060   25.936   25.975
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.151   23.339
 apply_single                        62 13.6    0.000    0.000   23.151   23.339
 qs_rho_update_rho_low              110  7.6    0.000    0.001   21.521   21.937
 calculate_rho_elec                 110  8.6    0.029    0.044   21.521   21.937
 ot_new_cg_direction                 55 11.6    0.001    0.001   21.130   21.131
 make_full_inverse_cholesky           7  9.6    0.000    0.000   17.582   17.646
 density_rs2pw                      110  9.6    0.004    0.026   15.190   15.776
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   15.065   15.256
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.291   14.396
 mp_sum_l                          4764 12.2   12.697   13.421   12.697   13.421
 transfer_rs2pw                     445 10.6    0.008    0.009   11.911   12.540
 cp_fm_cholesky_invert                7 10.6   11.880   11.893   11.880   11.893
 calculate_dm_sparse                110  9.5    0.000    0.001   11.711   11.858
 fft_wrap_pw1pw2                   1425 12.5    0.020    0.026   11.434   11.844
 init_scf_run                         5  5.8    0.000    0.001   11.736   11.737
 scf_env_initial_rho_setup            5  6.8    0.001    0.003   11.736   11.737
 qs_ot_get_derivative_diag           18 12.0    0.000    0.000   11.071   11.152
 dbcsr_mm_accdrv_process         154766 15.8    6.303    6.472    9.969   10.988
 check_diag                          80 13.5    8.684    8.935   10.835   10.974
 sum_up_and_integrate                60 10.3    0.001    0.017   10.876   10.894
 integrate_v_rspace                  60 11.3    0.002    0.004   10.859   10.878
 qs_vxc_create                      110 10.4    0.002    0.009   10.163   10.187
 fft_wrap_pw1pw2_240                915 14.0    0.204    0.231    9.870   10.183
 fft3d_pb                           915 15.0    2.267    2.516    8.820    9.166
 make_m2s                          2890 13.2    0.078    0.085    7.714    8.348
 make_images                       2890 14.2    0.237    0.258    7.607    8.238
 make_full_single_inverse             7  9.6    0.001    0.040    8.002    8.041
 xc_rho_set_and_dset_create         110 12.4    0.074    0.163    7.181    7.423
 multiply_cannon_metrocomm1       69360 15.2    0.099    0.104    4.765    7.406
 potential_pw2rs                     60 12.3    0.002    0.003    6.889    6.942
 xc_vxc_pw_create                    60 11.3    0.036    0.051    6.850    6.876
 acc_transpose_blocks             69360 15.2    0.359    0.377    6.353    6.757
 mp_alltoall_z22v                  2340 16.7    6.011    6.474    6.011    6.474
 transfer_rs2pw_30                  110 11.6    1.254    1.307    5.999    6.369
 calculate_first_density_matrix       1  7.0    0.001    0.021    6.340    6.351
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.001    6.265    6.282
 mp_sendrecv_dv                  168740 12.6    5.888    6.082    5.888    6.082
 xc_pw_derive                       510 13.4    0.005    0.006    5.983    6.049
 transfer_pw2rs                     245 13.2    0.003    0.004    5.681    5.728
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    5.635    5.692
 mp_alltoall_d11v                  1300 13.8    4.470    5.440    4.470    5.440
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=270.037000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.200000, yerr=2.227106
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: d3f223ab808785118aa8f0a47e0c6d072683d8a1
Summary: empty
Status: OK