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


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 GIT Revision: c5db040a230440454a8e3bd22f6bdea107af8992


################# 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, SIRIUS 7.4.3, 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: 15.12.2023
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_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_SIRIUS     := 7.4.3
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

ifneq ($(USE_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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/01
 job id: 50865512
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/02
 job id: 50865513
 --- Point ---
 name: 20
 plot: h2o_32_ri_rpa_mp2
 regex: Total MP2 Time= 
 label: RI-MP2 (8n/6r/2t)
 --- Point ---
 name: 21
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-MP2 (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/03
 job id: 50865514
 --- Point ---
 name: 100
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 101
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/04
 job id: 50865515
 --- Point ---
 name: 102
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 103
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/05
 job id: 50865516
 --- Point ---
 name: 104
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 105
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/06
 job id: 50865517
 --- Point ---
 name: 106
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 107
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/07
 job id: 50865518
 --- Point ---
 name: 108
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 109
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/08
 job id: 50865519
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/09
 job id: 50865520
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/10
 job id: 50865521
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/11
 job id: 50865522
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/12
 job id: 50865523
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/13
 job id: 50865524
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/14
 job id: 50865526
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/15
 job id: 50865527
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/16
 job id: 50865528
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/17
 job id: 50865529
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/18
 job id: 50865530
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/19
 job id: 50865531
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/20
 job id: 50865532
 --- Point ---
 name: 410
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 411
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/21
 job id: 50865533
 --- Point ---
 name: 500
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 501
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/22
 job id: 50865534
 --- Point ---
 name: 502
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 503
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/23
 job id: 50865535
 --- Point ---
 name: 504
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 505
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/24
 job id: 50865536
 --- Point ---
 name: 506
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 507
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/25
 job id: 50865537
 --- Point ---
 name: 508
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 509
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/26
 job id: 50865538
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/27
 job id: 50865539
 --- 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/c5db040a230440454a8e3bd22f6bdea107af8992_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    0.018    0.034  133.758  133.759
 farming_run                          1  2.0  133.305  133.307  133.731  133.734
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.493709E+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    0.025  115.548  115.548
 qs_energies                          1  2.0    0.000    0.000  115.327  115.328
 mp2_main                             1  3.0    0.000    0.000  113.198  113.200
 mp2_gpw_main                         1  4.0    0.028    0.034  112.173  112.174
 mp2_ri_gpw_compute_in                1  5.0    0.175    0.202   92.975   93.391
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   54.608   55.024
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.163   41.027   46.190
 get_2c_integrals                     1  6.0    0.008    0.009   36.948   38.192
 integrate_v_rspace                 273  8.0    0.440    0.452   24.614   29.513
 pw_transfer                       6555 10.6    0.378    0.385   26.787   27.386
 fft_wrap_pw1pw2                   5465 11.4    0.046    0.047   25.411   26.114
 grid_integrate_task_list           273  9.0   20.515   25.871   20.515   25.871
 fft_wrap_pw1pw2_100               2178 12.4    0.028    0.030   22.954   23.634
 rpa_ri_compute_en                    1  5.0    0.020    0.040   19.092   19.259
 cp_fm_cholesky_decompose            12  8.2   17.822   19.083   17.822   19.083
 compute_2c_integrals                 1  7.0    0.002    0.002   19.067   19.069
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.003   18.567   18.796
 mp2_eri_2c_integrate_gpw             1  9.0    2.391    2.435   18.566   18.795
 cholesky_decomp                      1  7.0    0.000    0.000   16.728   17.987
 fft3d_s                           5443 13.4   16.108   16.507   16.130   16.529
 ao_to_mo_and_store_B_mult_1        272  7.0   10.757   15.308   10.757   15.308
 calculate_wavefunction             272  8.0    5.397    5.543   12.319   12.971
 rpa_num_int                          1  6.0    0.001    0.011   10.670   10.679
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.618   10.625
 calc_mat_Q                           8  8.0    0.000    0.000    9.473    9.563
 contract_S_to_Q                      8  9.0    0.000    0.000    8.898    8.987
 calc_potential_gpw                 544  9.5    0.004    0.005    8.253    8.679
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.492    8.587
 parallel_gemm_fm_cosma              14 10.1    8.492    8.587    8.492    8.587
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.060    8.300
 potential_pw2rs                    545 10.0    0.106    0.108    7.456    8.121
 create_integ_mat                     1  6.0    0.038    0.050    7.896    7.905
 collocate_single_gaussian          272 10.0    0.039    0.041    7.305    7.502
 array2fm                             1  7.0    0.000    0.000    6.763    7.309
 pw_scatter_s                      2720 13.7    4.355    4.617    4.355    4.617
 pw_gather_s                       2722 13.2    3.417    3.816    3.417    3.816
 array2fm_buffer_send                 1  8.0    2.992    3.154    2.992    3.154
 pw_poisson_solve                   545 10.5    1.119    1.171    2.199    2.398
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.172050, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2812.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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    0.024    0.037  419.740  419.741
 farming_run                          1  2.0  418.941  418.947  419.698  419.700
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827141120       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788822       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.236840E+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               26646217.
 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    0.011    0.029  216.553  216.554
 qs_energies                          1  2.0    0.000    0.001  216.320  216.335
 scf_env_do_scf                       1  3.0    0.000    0.000  114.400  114.401
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.512  113.520
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.511  113.519
 qs_ks_build_kohn_sham_matrix         4  7.0    0.053    0.061  113.511  113.519
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.168  113.173
 integrate_four_center                4  9.0    0.153    0.470  113.167  113.172
 integrate_four_center_main           4 10.0    0.098    0.438  101.839  104.776
 integrate_four_center_bin          267 11.0  101.741  104.771  101.741  104.771
 mp2_main                             1  3.0    0.001    0.004  101.630  101.643
 mp2_gpw_main                         1  4.0    0.053    0.107  100.778  100.792
 init_scf_loop                        1  4.0    0.000    0.000   96.346   96.347
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.065   73.860   74.886
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   53.780   54.806
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.163   41.417   46.504
 integrate_v_rspace                  95  8.0    0.395    0.561   27.894   32.822
 pw_transfer                       2240 10.6    0.146    0.165   29.450   29.800
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.021   28.472   28.836
 mp2_ri_gpw_compute_en                1  5.0    0.060    0.109   26.738   28.680
 grid_integrate_task_list            95  9.0   23.318   28.456   23.318   28.456
 ao_to_mo_and_store_B_mult_1         91  7.0   10.695   27.061   10.695   27.061
 fft_wrap_pw1pw2_100                730 12.4    0.012    0.014   26.246   26.619
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.838    1.879   25.010   25.022
 get_2c_integrals                     1  6.0    0.000    0.000   19.996   20.015
 compute_2c_integrals                 1  7.0    0.002    0.003   18.979   18.985
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.562   18.842
 mp2_eri_2c_integrate_gpw             1  9.0    1.746    1.854   18.561   18.841
 fft3d_s                           1823 13.4   18.468   18.825   18.482   18.839
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   18.052   18.052
 calculate_wavefunction              91  8.0    2.014    2.043    9.614    9.825
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.556    0.580    8.821    9.343
 potential_pw2rs                    186 10.0    0.033    0.034    8.408    8.895
 local_gemm                         172  8.0    8.264    8.780    8.264    8.780
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.108    8.428
 mp2_ri_gpw_compute_en_comm          22  7.0    0.498    0.523    7.979    8.394
 calc_potential_gpw                 182  9.5    0.002    0.002    7.863    8.118
 collocate_single_gaussian           91 10.0    0.016    0.019    7.729    7.957
 integrate_four_center_load           4 10.0    0.000    0.000    6.782    6.786
 hfx_load_balance                     1 11.0    0.000    0.000    6.782    6.786
 mp2_ri_gpw_compute_en_ener         172  7.0    6.327    6.422    6.327    6.422
 mp_sendrecv_dm3                   2068  8.0    6.018    6.415    6.018    6.415
 mp_sync                             37 10.5    3.272    5.898    3.272    5.898
 pw_gather_s                        912 13.2    4.499    4.848    4.499    4.848
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.777936, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1496.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             453.201920E+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                 592243.
 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    0.006    0.024   54.856   54.857
 qs_mol_dyn_low                       1  2.0    0.003    0.004   54.659   54.668
 qs_forces                           11  3.9    0.002    0.003   54.577   54.577
 qs_energies                         11  4.9    0.002    0.002   53.023   53.044
 scf_env_do_scf                      11  5.9    0.010    0.025   47.152   47.152
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   45.013   45.013
 qs_scf_new_mos                     108  7.5    0.000    0.001   35.019   35.298
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   35.019   35.297
 dbcsr_multiply_generic            2286 12.5    0.094    0.097   34.433   34.969
 ot_scf_mini                        108  9.5    0.002    0.002   33.300   33.475
 multiply_cannon                   2286 13.5    0.195    0.207   26.532   28.406
 multiply_cannon_loop              2286 14.5    1.811    1.915   25.863   27.766
 velocity_verlet                     10  3.0    0.002    0.004   27.031   27.042
 ot_mini                            108 10.5    0.001    0.001   20.386   20.633
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.352   17.564
 mp_waitall_1                    245248 16.5    8.915   15.053    8.915   15.053
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.079    6.322   13.304
 multiply_cannon_multrec          54864 15.5    3.625    5.723    7.526   10.848
 qs_ot_get_p                        119 10.4    0.003    0.007    8.320    8.639
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.846    7.979
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.846    7.978
 mp_sum_l                          7287 12.8    5.936    7.670    5.936    7.670
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.871    6.989
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.964    6.424
 multiply_cannon_sync_h2d         54864 15.5    5.131    6.109    5.131    6.109
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.811    5.934
 dbcsr_mm_accdrv_process          76910 16.1    1.819    2.888    3.814    5.482
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.328    5.362
 init_scf_run                        11  5.9    0.000    0.001    4.601    4.602
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.601    4.601
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.518    4.518
 sum_up_and_integrate               119 10.3    0.001    0.002    4.428    4.447
 integrate_v_rspace                 119 11.3    0.002    0.002    4.417    4.437
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.132    4.332
 calculate_rho_elec                 119  8.7    0.011    0.016    4.132    4.332
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.322    4.322
 cp_fm_redistribute_end              50 14.0    2.207    4.296    2.214    4.299
 cp_fm_diag_elpa_base                50 14.0    2.080    4.184    2.084    4.192
 multiply_cannon_metrocomm1       54864 15.5    0.057    0.063    1.949    3.367
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.951    3.145
 apply_single                       119 13.6    0.000    0.000    2.951    3.145
 calculate_dm_sparse                119  9.5    0.000    0.000    2.931    3.095
 acc_transpose_blocks             54864 15.5    0.222    0.251    2.206    2.766
 ot_diis_step                       108 11.5    0.006    0.006    2.752    2.753
 jit_kernel_multiply                 13 15.8    1.933    2.506    1.933    2.506
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.413    2.483
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.353    2.363
 density_rs2pw                      119  9.7    0.004    0.004    2.156    2.252
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.219    2.221
 wfi_extrapolate                     11  7.9    0.001    0.001    2.175    2.175
 init_scf_loop                       11  6.9    0.000    0.000    2.111    2.120
 grid_integrate_task_list           119 12.3    2.015    2.117    2.015    2.117
 mp_sum_d                          4137 12.0    1.396    1.998    1.396    1.998
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.911    1.987
 potential_pw2rs                    119 12.3    0.004    0.004    1.803    1.825
 pw_transfer                       1439 11.6    0.052    0.056    1.665    1.748
 make_m2s                          4572 13.5    0.053    0.055    1.648    1.693
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.590    1.675
 make_images                       4572 14.5    0.133    0.139    1.566    1.610
 mp_alltoall_d11v                  2130 13.8    1.314    1.583    1.314    1.583
 transfer_rs2pw                     487 10.6    0.005    0.006    1.369    1.481
 acc_transpose_blocks_sync       164592 16.5    1.202    1.456    1.202    1.456
 mp_waitany                       12084 13.8    1.241    1.425    1.241    1.425
 grid_collocate_task_list           119  9.7    1.353    1.421    1.353    1.421
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.379    1.415
 fft3d_ps                          1201 14.6    0.368    0.477    1.302    1.383
 fft_wrap_pw1pw2_140                487 13.2    0.108    0.115    1.241    1.327
 transfer_pw2rs                     487 13.2    0.006    0.006    1.307    1.316
 mp_alltoall_i22                    627 13.8    0.873    1.184    0.873    1.184
 dbcsr_dot_sd                      1205 11.9    0.049    0.059    0.759    1.172
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.857000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.363636, yerr=0.979121
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/04/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     57.173320E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3066240       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      47.9
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             488.628224E+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                1482100.
 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    0.028    0.056   38.653   38.654
 qs_mol_dyn_low                       1  2.0    0.003    0.003   38.413   38.421
 qs_forces                           11  3.9    0.003    0.004   38.353   38.353
 qs_energies                         11  4.9    0.002    0.007   36.669   36.673
 scf_env_do_scf                      11  5.9    0.001    0.001   31.654   31.655
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   29.259   29.259
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   21.951   22.293
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.621   20.850
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.621   20.850
 ot_scf_mini                        108  9.5    0.002    0.003   19.708   19.874
 multiply_cannon                   2286 13.5    0.208    0.215   16.898   18.410
 velocity_verlet                     10  3.0    0.002    0.004   18.252   18.253
 multiply_cannon_loop              2286 14.5    1.183    1.245   15.744   17.114
 ot_mini                            108 10.5    0.001    0.001   12.121   12.354
 mp_waitall_1                    200699 16.5    5.586   10.622    5.586   10.622
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.758    9.929
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.075    4.080    9.382
 multiply_cannon_multrec          27432 15.5    1.815    4.077    6.124    8.893
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.759    6.894
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.017    6.758    6.893
 dbcsr_mm_accdrv_process          47894 16.0    3.570    5.751    4.228    6.284
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.945    6.068
 qs_ot_get_p                        119 10.4    0.001    0.002    4.655    4.879
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.743    4.553
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.962    4.049
 apply_single                       119 13.6    0.000    0.000    2.961    4.049
 mp_sum_l                          7287 12.8    2.008    3.888    2.008    3.888
 init_scf_run                        11  5.9    0.000    0.001    3.780    3.781
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.780    3.781
 sum_up_and_integrate               119 10.3    0.001    0.003    3.684    3.689
 integrate_v_rspace                 119 11.3    0.002    0.002    3.670    3.675
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.632    3.660
 calculate_rho_elec                 119  8.7    0.021    0.024    3.631    3.659
 qs_ot_p2m_diag                      50 11.0    0.009    0.017    3.015    3.032
 make_m2s                          4572 13.5    0.051    0.053    2.598    2.920
 make_images                       4572 14.5    0.205    0.243    2.508    2.834
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.614    2.615
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.324    2.412
 init_scf_loop                       11  6.9    0.001    0.004    2.376    2.376
 ot_diis_step                       108 11.5    0.011    0.011    2.315    2.316
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.292    2.293
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.289    2.291
 cp_fm_redistribute_end              50 14.0    1.162    2.266    1.167    2.269
 multiply_cannon_sync_h2d         27432 15.5    1.695    2.213    1.695    2.213
 cp_fm_diag_elpa_base                50 14.0    1.070    2.171    1.099    2.211
 calculate_dm_sparse                119  9.5    0.000    0.001    2.052    2.133
 density_rs2pw                      119  9.7    0.004    0.004    1.927    2.027
 acc_transpose_blocks             27432 15.5    0.114    0.119    1.619    1.954
 grid_integrate_task_list           119 12.3    1.845    1.951    1.845    1.951
 pw_transfer                       1439 11.6    0.064    0.069    1.853    1.890
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.858    1.860
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.761    1.800
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.657    1.696
 make_images_data                  4572 15.5    0.048    0.054    1.227    1.575
 prepare_preconditioner              11  7.9    0.000    0.000    1.496    1.523
 make_preconditioner                 11  8.9    0.000    0.001    1.496    1.523
 jit_kernel_multiply                  8 16.4    0.601    1.459    0.601    1.459
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.399    1.456
 potential_pw2rs                    119 12.3    0.006    0.006    1.435    1.443
 fft_wrap_pw1pw2_140                487 13.2    0.128    0.133    1.402    1.440
 wfi_extrapolate                     11  7.9    0.001    0.001    1.432    1.432
 hybrid_alltoall_any               4725 16.4    0.053    0.115    1.090    1.432
 fft3d_ps                          1201 14.6    0.521    0.580    1.392    1.426
 mp_alltoall_d11v                  2130 13.8    1.177    1.366    1.177    1.366
 grid_collocate_task_list           119  9.7    1.293    1.356    1.293    1.356
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.248    1.257
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.203    1.249
 transfer_rs2pw                     487 10.6    0.005    0.005    1.117    1.196
 mp_sum_d                          4137 12.0    0.570    1.060    0.570    1.060
 mp_allgather_i34                  2286 14.5    0.578    0.976    0.578    0.976
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.968    0.968
 acc_transpose_blocks_sync        82296 16.5    0.818    0.945    0.818    0.945
 transfer_pw2rs                     487 13.2    0.004    0.005    0.902    0.909
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.872    0.887
 acc_transpose_blocks_kernels     27432 16.5    0.191    0.283    0.659    0.865
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.701    0.775
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.654000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.181818, yerr=1.113404
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             522.534912E+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    0.006    0.027   31.904   31.905
 qs_mol_dyn_low                       1  2.0    0.003    0.003   31.704   31.712
 qs_forces                           11  3.9    0.002    0.003   31.560   31.561
 qs_energies                         11  4.9    0.002    0.002   30.024   30.026
 scf_env_do_scf                      11  5.9    0.000    0.001   25.364   25.364
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   22.969   22.969
 dbcsr_multiply_generic            2286 12.5    0.094    0.097   16.996   17.074
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.361   15.379
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.361   15.379
 velocity_verlet                     10  3.0    0.002    0.002   15.112   15.116
 ot_scf_mini                        108  9.5    0.002    0.002   14.602   14.623
 multiply_cannon                   2286 13.5    0.193    0.198   13.818   14.505
 multiply_cannon_loop              2286 14.5    0.853    0.902   13.045   13.760
 ot_mini                            108 10.5    0.001    0.001    9.065    9.086
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.561    7.582
 multiply_cannon_multrec          18288 15.5    1.872    2.895    7.032    7.370
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.927    5.944
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.926    5.943
 dbcsr_mm_accdrv_process          38222 16.0    4.961    5.780    5.067    5.845
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.221    5.236
 mp_waitall_1                    158411 16.6    2.688    3.810    2.688    3.810
 sum_up_and_integrate               119 10.3    0.001    0.001    3.514    3.519
 init_scf_run                        11  5.9    0.000    0.001    3.510    3.510
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.510    3.510
 integrate_v_rspace                 119 11.3    0.002    0.003    3.501    3.508
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.914    3.474
 qs_ot_get_p                        119 10.4    0.001    0.002    3.286    3.313
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.222    3.226
 calculate_rho_elec                 119  8.7    0.031    0.031    3.221    3.226
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.051    1.531    2.529
 init_scf_loop                       11  6.9    0.000    0.000    2.378    2.379
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.986    2.357
 apply_single                       119 13.6    0.000    0.000    1.986    2.356
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.302    2.304
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.193    2.198
 make_m2s                          4572 13.5    0.044    0.045    1.793    1.953
 grid_integrate_task_list           119 12.3    1.809    1.939    1.809    1.939
 calculate_dm_sparse                119  9.5    0.000    0.001    1.915    1.922
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.899    1.899
 density_rs2pw                      119  9.7    0.004    0.004    1.790    1.888
 make_images                       4572 14.5    0.192    0.204    1.707    1.867
 pw_transfer                       1439 11.6    0.065    0.069    1.829    1.837
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.737    1.746
 acc_transpose_blocks             18288 15.5    0.079    0.084    1.626    1.724
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.694    1.705
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.703    1.704
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.659    1.672
 cp_fm_diag_elpa_base                50 14.0    1.636    1.648    1.657    1.670
 prepare_preconditioner              11  7.9    0.000    0.000    1.637    1.640
 make_preconditioner                 11  8.9    0.000    0.000    1.637    1.639
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.493    1.582
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.553    1.560
 ot_diis_step                       108 11.5    0.011    0.012    1.486    1.486
 fft_wrap_pw1pw2_140                487 13.2    0.179    0.183    1.410    1.420
 mp_sum_l                          7287 12.8    0.996    1.400    0.996    1.400
 grid_collocate_task_list           119  9.7    1.234    1.344    1.234    1.344
 potential_pw2rs                    119 12.3    0.007    0.008    1.312    1.316
 fft3d_ps                          1201 14.6    0.546    0.564    1.292    1.302
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.250    1.254
 multiply_cannon_sync_h2d         18288 15.5    1.048    1.203    1.048    1.203
 wfi_extrapolate                     11  7.9    0.001    0.001    1.155    1.155
 transfer_rs2pw                     487 10.6    0.005    0.005    0.942    1.058
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.946    0.963
 make_images_data                  4572 15.5    0.048    0.052    0.777    0.942
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    0.933    0.933
 hybrid_alltoall_any               4725 16.4    0.059    0.119    0.676    0.885
 jit_kernel_multiply                  4 16.0    0.048    0.843    0.048    0.843
 acc_transpose_blocks_sync        54864 16.5    0.736    0.834    0.736    0.834
 acc_transpose_blocks_kernels     18288 16.5    0.220    0.226    0.790    0.798
 transfer_pw2rs                     487 13.2    0.004    0.004    0.792    0.795
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.776    0.778
 mp_alltoall_d11v                  2130 13.8    0.649    0.746    0.649    0.746
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.670    0.732
 cp_fm_cholesky_invert               11 10.9    0.696    0.700    0.696    0.700
 multiply_cannon_metrocomm1       18288 15.5    0.030    0.033    0.429    0.696
 mp_alltoall_z22v                  1201 16.6    0.599    0.671    0.599    0.671
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.905000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=2.004128
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             560.971776E+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    0.007    0.027   36.509   36.510
 qs_mol_dyn_low                       1  2.0    0.003    0.005   36.264   36.271
 qs_forces                           11  3.9    0.003    0.004   36.183   36.183
 qs_energies                         11  4.9    0.002    0.002   34.482   34.488
 scf_env_do_scf                      11  5.9    0.000    0.001   29.347   29.348
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   25.969   25.970
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   20.035   20.155
 velocity_verlet                     10  3.0    0.002    0.002   18.382   18.384
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.898   17.955
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.898   17.955
 multiply_cannon                   2286 13.5    0.218    0.224   16.340   17.118
 ot_scf_mini                        108  9.5    0.002    0.003   16.870   16.929
 multiply_cannon_loop              2286 14.5    1.480    1.571   15.390   16.030
 ot_mini                            108 10.5    0.001    0.001   10.438   10.504
 multiply_cannon_multrec          27432 15.5    2.526    3.239    9.244    9.548
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.563    8.625
 dbcsr_mm_accdrv_process          47916 15.9    6.209    7.758    6.616    8.026
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.303    6.349
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.302    6.349
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.584    5.626
 init_scf_run                        11  5.9    0.000    0.001    3.779    3.780
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.779    3.779
 qs_ot_get_p                        119 10.4    0.001    0.001    3.598    3.679
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.177    3.561
 sum_up_and_integrate               119 10.3    0.001    0.001    3.476    3.486
 integrate_v_rspace                 119 11.3    0.002    0.003    3.465    3.474
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.374    3.413
 calculate_rho_elec                 119  8.7    0.040    0.046    3.374    3.413
 init_scf_loop                       11  6.9    0.000    0.000    3.355    3.356
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.115    2.664
 apply_single                       119 13.6    0.000    0.000    2.115    2.664
 acc_transpose_blocks             27432 15.5    0.119    0.122    2.427    2.599
 prepare_preconditioner              11  7.9    0.000    0.000    2.529    2.537
 make_preconditioner                 11  8.9    0.000    0.000    2.529    2.537
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.137    2.464
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.377    2.380
 make_m2s                          4572 13.5    0.054    0.056    2.278    2.379
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.316    2.345
 mp_waitall_1                    137007 16.6    1.778    2.323    1.778    2.323
 make_images                       4572 14.5    0.272    0.335    2.170    2.269
 calculate_dm_sparse                119  9.5    0.000    0.000    2.176    2.236
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.194    2.204
 pw_transfer                       1439 11.6    0.064    0.069    2.006    2.040
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.914    1.951
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.932    1.933
 grid_integrate_task_list           119 12.3    1.830    1.928    1.830    1.928
 density_rs2pw                      119  9.7    0.004    0.004    1.835    1.924
 ot_diis_step                       108 11.5    0.012    0.012    1.832    1.833
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.795    1.795
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.757    1.767
 mp_sum_l                          7287 12.8    0.987    1.745    0.987    1.745
 fft_wrap_pw1pw2_140                487 13.2    0.227    0.233    1.583    1.621
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.560    1.569
 cp_fm_diag_elpa_base                50 14.0    1.527    1.544    1.558    1.568
 acc_transpose_blocks_sync        82296 16.5    1.378    1.539    1.378    1.539
 fft3d_ps                          1201 14.6    0.591    0.651    1.402    1.425
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.042    0.814    1.363
 wfi_extrapolate                     11  7.9    0.001    0.001    1.347    1.347
 grid_collocate_task_list           119  9.7    1.248    1.343    1.248    1.343
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.280    1.297
 potential_pw2rs                    119 12.3    0.009    0.009    1.286    1.288
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.277    1.287
 jit_kernel_multiply                  6 16.1    0.343    1.209    0.343    1.209
 cp_fm_upper_to_full                 72 14.2    0.818    1.164    0.818    1.164
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.097    1.097
 dbcsr_complete_redistribute        329 12.2    0.118    0.141    0.757    1.031
 transfer_rs2pw                     487 10.6    0.004    0.005    0.901    0.991
 make_images_data                  4572 15.5    0.049    0.053    0.857    0.969
 acc_transpose_blocks_kernels     27432 16.5    0.274    0.282    0.900    0.926
 hybrid_alltoall_any               4725 16.4    0.066    0.155    0.749    0.898
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.799    0.874
 mp_alltoall_d11v                  2130 13.8    0.735    0.830    0.735    0.830
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.560    0.828
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.807    0.812
 cp_fm_cholesky_invert               11 10.9    0.737    0.740    0.737    0.740
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.510000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.363636, yerr=4.995866
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             622.710784E+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    0.022    0.041   28.447   28.448
 qs_mol_dyn_low                       1  2.0    0.003    0.003   28.258   28.275
 qs_forces                           11  3.9    0.002    0.002   28.184   28.184
 qs_energies                         11  4.9    0.002    0.002   26.486   26.488
 scf_env_do_scf                      11  5.9    0.000    0.001   21.841   21.841
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   19.425   19.426
 velocity_verlet                     10  3.0    0.002    0.002   14.551   14.555
 dbcsr_multiply_generic            2286 12.5    0.095    0.099   13.077   13.198
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.817   11.842
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.816   11.841
 ot_scf_mini                        108  9.5    0.002    0.002   11.114   11.141
 multiply_cannon                   2286 13.5    0.222    0.227   10.552   11.092
 multiply_cannon_loop              2286 14.5    0.641    0.661    9.641    9.871
 ot_mini                            108 10.5    0.001    0.001    6.500    6.531
 multiply_cannon_multrec           9144 15.5    1.671    1.939    5.993    6.252
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.737    5.762
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    5.736    5.762
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.220    5.246
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.103    5.126
 dbcsr_mm_accdrv_process          12550 15.8    3.544    4.240    4.215    4.292
 sum_up_and_integrate               119 10.3    0.001    0.001    3.396    3.401
 integrate_v_rspace                 119 11.3    0.003    0.003    3.386    3.390
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.333    3.340
 calculate_rho_elec                 119  8.7    0.060    0.061    3.332    3.339
 init_scf_run                        11  5.9    0.000    0.001    3.199    3.199
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.199    3.199
 qs_ot_get_p                        119 10.4    0.002    0.002    2.743    2.777
 init_scf_loop                       11  6.9    0.000    0.000    2.397    2.398
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.084    2.084
 pw_transfer                       1439 11.6    0.065    0.068    2.074    2.082
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.981    1.990
 grid_integrate_task_list           119 12.3    1.869    1.927    1.869    1.927
 mp_waitall_1                    115863 16.7    1.419    1.924    1.419    1.924
 make_m2s                          4572 13.5    0.033    0.034    1.753    1.915
 make_images                       4572 14.5    0.269    0.299    1.663    1.824
 density_rs2pw                      119  9.7    0.003    0.003    1.715    1.809
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.782    1.784
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.745    1.764
 calculate_dm_sparse                119  9.5    0.000    0.000    1.739    1.757
 prepare_preconditioner              11  7.9    0.000    0.000    1.671    1.677
 make_preconditioner                 11  8.9    0.000    0.000    1.671    1.677
 fft_wrap_pw1pw2_140                487 13.2    0.325    0.332    1.654    1.664
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.564    1.590
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.542    1.543
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.526    1.527
 acc_transpose_blocks              9144 15.5    0.043    0.044    1.430    1.461
 jit_kernel_multiply                  8 15.7    0.632    1.386    0.632    1.386
 grid_collocate_task_list           119  9.7    1.297    1.377    1.297    1.377
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.352    1.361
 fft3d_ps                          1201 14.6    0.649    0.663    1.333    1.342
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.318    1.332
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.264    1.272
 cp_fm_diag_elpa_base                50 14.0    1.237    1.255    1.263    1.271
 ot_diis_step                       108 11.5    0.013    0.013    1.269    1.269
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.212    1.247
 apply_single                       119 13.6    0.000    0.000    1.212    1.247
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.238    1.239
 potential_pw2rs                    119 12.3    0.010    0.010    1.214    1.216
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.132    1.138
 wfi_extrapolate                     11  7.9    0.001    0.001    1.065    1.065
 hybrid_alltoall_any               4725 16.4    0.065    0.177    0.754    0.985
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.875    0.929
 make_images_data                  4572 15.5    0.042    0.046    0.756    0.929
 transfer_rs2pw                     487 10.6    0.004    0.005    0.755    0.851
 mp_alltoall_d11v                  2130 13.8    0.774    0.831    0.774    0.831
 cp_fm_cholesky_invert               11 10.9    0.824    0.826    0.824    0.826
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.808    0.815
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    0.436    0.811
 acc_transpose_blocks_sync        27432 16.5    0.726    0.756    0.726    0.756
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.753    0.755
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.686    0.732
 acc_transpose_blocks_kernels      9144 16.5    0.119    0.122    0.645    0.647
 mp_allgather_i34                  2286 14.5    0.228    0.637    0.228    0.637
 transfer_pw2rs                     487 13.2    0.003    0.004    0.627    0.628
 mp_alltoall_z22v                  1201 16.6    0.558    0.590    0.558    0.590
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.448000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=591.727273, yerr=4.091919
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/08/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    235.585836E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1388964       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     105.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             780.529664E+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    0.011    0.032   43.421   43.422
 qs_mol_dyn_low                       1  2.0    0.003    0.003   43.127   43.135
 qs_forces                           11  3.9    0.002    0.002   43.028   43.028
 qs_energies                         11  4.9    0.003    0.004   40.996   40.999
 scf_env_do_scf                      11  5.9    0.001    0.001   35.074   35.074
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   27.046   27.048
 velocity_verlet                     10  3.0    0.002    0.002   24.583   24.593
 dbcsr_multiply_generic            2286 12.5    0.103    0.105   19.059   19.221
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.273   17.376
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.272   17.375
 ot_scf_mini                        108  9.5    0.002    0.002   16.102   16.209
 multiply_cannon                   2286 13.5    0.298    0.308   15.109   15.965
 multiply_cannon_loop              2286 14.5    0.862    0.870   13.840   14.743
 ot_mini                            108 10.5    0.001    0.001    9.787    9.908
 multiply_cannon_multrec           9144 15.5    3.379    4.818    8.806    8.899
 init_scf_loop                       11  6.9    0.000    0.000    8.001    8.004
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.722    7.825
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.335    7.483
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.334    7.483
 prepare_preconditioner              11  7.9    0.000    0.000    7.014    7.028
 make_preconditioner                 11  8.9    0.000    0.000    7.014    7.028
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.454    6.908
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.609    6.744
 dbcsr_mm_accdrv_process          12550 15.8    4.557    6.337    5.296    6.594
 cp_fm_upper_to_full                 72 14.2    3.229    4.735    3.229    4.735
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.303    4.370
 calculate_rho_elec                 119  8.7    0.117    0.120    4.302    4.370
 sum_up_and_integrate               119 10.3    0.001    0.001    3.896    3.903
 integrate_v_rspace                 119 11.3    0.003    0.003    3.885    3.893
 init_scf_run                        11  5.9    0.000    0.001    3.787    3.787
 scf_env_initial_rho_setup           11  6.9    0.002    0.002    3.787    3.787
 qs_ot_get_p                        119 10.4    0.009    0.009    3.373    3.518
 mp_waitall_1                     94719 16.7    2.335    3.343    2.335    3.343
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.829    3.220
 pw_transfer                       1439 11.6    0.068    0.069    3.068    3.071
 dbcsr_complete_redistribute        329 12.2    0.286    0.293    2.109    2.980
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.969    2.972
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.789    2.646
 make_m2s                          4572 13.5    0.037    0.037    2.383    2.543
 fft_wrap_pw1pw2_140                487 13.2    0.651    0.653    2.531    2.536
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.199    2.492
 apply_single                       119 13.6    0.000    0.000    2.199    2.492
 mp_alltoall_i22                    627 13.8    1.562    2.431    1.562    2.431
 make_images                       4572 14.5    0.352    0.385    2.263    2.421
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.555    2.407
 calculate_dm_sparse                119  9.5    0.000    0.000    2.344    2.406
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.214    2.283
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    1.381    2.278
 density_rs2pw                      119  9.7    0.003    0.003    2.257    2.278
 grid_integrate_task_list           119 12.3    2.081    2.111    2.081    2.111
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.057    2.111
 ot_diis_step                       108 11.5    0.014    0.014    2.037    2.038
 qs_ot_p2m_diag                      50 11.0    0.043    0.043    1.969    1.971
 fft3d_ps                          1201 14.6    0.870    0.889    1.888    1.891
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.872    1.874
 qs_energies_init_hamiltonians       11  5.9    0.005    0.005    1.847    1.847
 acc_transpose_blocks              9144 15.5    0.045    0.045    1.819    1.831
 mp_sum_l                          7287 12.8    1.021    1.789    1.021    1.789
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.618    1.618
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.583    1.604
 grid_collocate_task_list           119  9.7    1.522    1.554    1.522    1.554
 cp_fm_cholesky_invert               11 10.9    1.447    1.451    1.447    1.451
 wfi_extrapolate                     11  7.9    0.001    0.001    1.442    1.442
 potential_pw2rs                    119 12.3    0.014    0.014    1.408    1.410
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.336    1.400
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.320    1.341
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.337    1.337
 cp_fm_diag_elpa_base                50 14.0    1.191    1.245    1.335    1.335
 mp_alltoall_d11v                  2130 13.8    1.241    1.316    1.241    1.316
 hybrid_alltoall_any               4725 16.4    0.092    0.152    1.076    1.273
 make_images_data                  4572 15.5    0.047    0.050    1.012    1.205
 qs_env_update_s_mstruct             11  6.9    0.056    0.057    1.171    1.191
 acc_transpose_blocks_sync        27432 16.5    1.110    1.120    1.110    1.120
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.994    1.043
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.935    0.949
 qs_create_task_list                 11  7.9    0.000    0.001    0.928    0.938
 generate_qs_task_list               11  8.9    0.368    0.387    0.927    0.937
 mp_alltoall_z22v                  1201 16.6    0.882    0.902    0.882    0.902
 jit_kernel_multiply                  5 15.4    0.710    0.878    0.710    0.878
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.422000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.181818, yerr=19.158754
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             502.628352E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                1383689.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.027   79.994   79.994
 qs_mol_dyn_low                       1  2.0    0.003    0.004   79.752   79.761
 qs_forces                           11  3.9    0.004    0.004   79.685   79.686
 qs_energies                         11  4.9    0.002    0.002   76.859   76.874
 scf_env_do_scf                      11  5.9    0.000    0.001   68.099   68.102
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   62.750   62.750
 dbcsr_multiply_generic            2055 12.4    0.107    0.109   50.169   50.508
 qs_scf_new_mos                      99  7.5    0.000    0.001   45.993   46.140
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   45.992   46.139
 ot_scf_mini                         99  9.5    0.002    0.002   43.639   43.765
 multiply_cannon                   2055 13.4    0.184    0.188   42.263   43.205
 multiply_cannon_loop              2055 14.4    1.769    1.830   41.338   42.257
 velocity_verlet                     10  3.0    0.001    0.003   42.083   42.083
 ot_mini                             99 10.5    0.001    0.001   25.872   25.996
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.047   19.159
 multiply_cannon_multrec          49320 15.4   11.476   12.190   17.453   18.252
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.342   14.492
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   14.342   14.492
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.572   12.699
 mp_waitall_1                    220248 16.4   10.270   11.108   10.270   11.108
 multiply_cannon_sync_h2d         49320 15.4    9.746   10.269    9.746   10.269
 qs_ot_get_p                        110 10.4    0.001    0.001    9.371    9.525
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.240    7.770
 apply_single                       110 13.6    0.000    0.001    7.240    7.770
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.243    7.755
 multiply_cannon_metrocomm3       49320 15.4    0.084    0.087    6.289    7.509
 sum_up_and_integrate               110 10.3    0.002    0.003    6.872    6.884
 integrate_v_rspace                 110 11.3    0.002    0.003    6.846    6.866
 init_scf_run                        11  5.9    0.000    0.001    6.740    6.740
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.740    6.740
 ot_diis_step                        99 11.5    0.006    0.006    6.607    6.607
 qs_rho_update_rho_low              110  7.6    0.000    0.001    6.152    6.301
 calculate_rho_elec                 110  8.6    0.020    0.025    6.152    6.300
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.266    6.298
 dbcsr_mm_accdrv_process          87628 16.1    2.996    3.138    5.845    6.163
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.476    5.476
 init_scf_loop                       11  6.9    0.000    0.000    5.323    5.324
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.197    5.269
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.927    4.949
 cp_fm_diag_elpa_base                48 14.0    4.915    4.937    4.926    4.948
 mp_sum_l                          6594 12.7    3.610    4.518    3.610    4.518
 wfi_extrapolate                     11  7.9    0.001    0.001    3.989    3.989
 make_m2s                          4110 13.4    0.060    0.065    3.833    3.925
 calculate_dm_sparse                110  9.5    0.001    0.001    3.738    3.863
 make_images                       4110 14.4    0.178    0.191    3.738    3.832
 multiply_cannon_metrocomm1       49320 15.4    0.067    0.070    2.238    3.614
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.579    3.583
 grid_integrate_task_list           110 12.3    3.260    3.422    3.260    3.422
 density_rs2pw                      110  9.6    0.004    0.004    3.203    3.390
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.254    3.297
 prepare_preconditioner              11  7.9    0.000    0.000    3.178    3.202
 make_preconditioner                 11  8.9    0.000    0.000    3.177    3.202
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.090    3.130
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.981    3.040
 pw_transfer                       1331 11.6    0.055    0.067    2.960    3.037
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.873    2.953
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.653    2.657
 acc_transpose_blocks             49320 15.4    0.207    0.218    2.535    2.624
 jit_kernel_multiply                 13 15.9    2.572    2.620    2.572    2.620
 fft_wrap_pw1pw2_140                451 13.1    0.309    0.331    2.477    2.564
 potential_pw2rs                    110 12.3    0.005    0.006    2.474    2.486
 mp_alltoall_d11v                  2046 13.8    1.999    2.370    1.999    2.370
 grid_collocate_task_list           110  9.6    2.159    2.295    2.159    2.295
 fft3d_ps                          1111 14.6    0.798    0.896    2.166    2.228
 mp_waitany                       14300 13.8    1.804    2.008    1.804    2.008
 transfer_rs2pw                     451 10.6    0.005    0.006    1.807    1.979
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.898    1.919
 mp_sum_d                          3891 11.9    1.331    1.915    1.331    1.915
 make_images_data                  4110 15.4    0.044    0.048    1.747    1.871
 hybrid_alltoall_any               4261 16.3    0.084    0.481    1.517    1.772
 cp_fm_cholesky_invert               11 10.9    1.719    1.723    1.719    1.723
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.657    1.682
 transfer_pw2rs                     451 13.1    0.006    0.007    1.675    1.680
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=79.994000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.909091, yerr=2.712079
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             591.970304E+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                1212689.
 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    0.032   68.275   68.276
 qs_mol_dyn_low                       1  2.0    0.003    0.003   68.060   68.070
 qs_forces                           11  3.9    0.004    0.006   67.938   67.938
 qs_energies                         11  4.9    0.002    0.002   64.637   64.640
 scf_env_do_scf                      11  5.9    0.000    0.001   56.125   56.128
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.684   48.684
 dbcsr_multiply_generic            2055 12.4    0.114    0.118   37.908   38.106
 velocity_verlet                     10  3.0    0.002    0.004   35.676   35.678
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.977   33.099
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.976   33.098
 multiply_cannon                   2055 13.4    0.224    0.241   31.430   32.380
 ot_scf_mini                         99  9.5    0.003    0.003   31.314   31.423
 multiply_cannon_loop              2055 14.4    1.156    1.179   30.314   31.133
 ot_mini                             99 10.5    0.001    0.001   18.395   18.514
 multiply_cannon_multrec          24660 15.4    6.954    8.759   14.209   15.945
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.439   13.561
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   13.439   13.561
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.654   12.776
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.822   11.927
 mp_waitall_1                    176588 16.5    7.548    9.835    7.548    9.835
 multiply_cannon_metrocomm3       24660 15.4    0.074    0.076    5.186    8.199
 multiply_cannon_sync_h2d         24660 15.4    6.403    7.448    6.403    7.448
 init_scf_loop                       11  6.9    0.000    0.000    7.408    7.409
 dbcsr_mm_accdrv_process          52282 16.1    5.634    6.627    7.084    7.406
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.432    7.053
 apply_single                       110 13.6    0.000    0.001    6.432    7.053
 qs_ot_get_p                        110 10.4    0.001    0.002    6.310    6.461
 sum_up_and_integrate               110 10.3    0.002    0.003    6.310    6.320
 integrate_v_rspace                 110 11.3    0.003    0.010    6.282    6.295
 init_scf_run                        11  5.9    0.000    0.001    6.110    6.111
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.110    6.110
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.804    5.813
 calculate_rho_elec                 110  8.6    0.039    0.047    5.804    5.813
 ot_diis_step                        99 11.5    0.010    0.010    5.694    5.695
 prepare_preconditioner              11  7.9    0.000    0.000    5.420    5.442
 make_preconditioner                 11  8.9    0.000    0.000    5.420    5.442
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.681    5.401
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.989    5.146
 make_m2s                          4110 13.4    0.056    0.060    4.158    4.479
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.457    4.477
 make_images                       4110 14.4    0.405    0.465    4.046    4.362
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.997    3.997
 pw_transfer                       1331 11.6    0.066    0.071    3.495    3.638
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.388    3.534
 wfi_extrapolate                     11  7.9    0.001    0.001    3.464    3.464
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.445    3.457
 cp_fm_diag_elpa_base                48 14.0    3.399    3.422    3.442    3.454
 grid_integrate_task_list           110 12.3    3.169    3.329    3.169    3.329
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.240    3.310
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.295    3.297
 density_rs2pw                      110  9.6    0.004    0.004    3.066    3.253
 fft_wrap_pw1pw2_140                451 13.1    0.358    0.379    2.923    3.067
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.962    3.024
 calculate_dm_sparse                110  9.5    0.001    0.001    2.968    2.999
 fft3d_ps                          1111 14.6    1.115    1.356    2.479    2.637
 make_images_data                  4110 15.4    0.049    0.053    2.278    2.636
 hybrid_alltoall_any               4261 16.3    0.106    0.447    1.990    2.571
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.551    2.554
 cp_fm_cholesky_invert               11 10.9    2.486    2.493    2.486    2.493
 grid_collocate_task_list           110  9.6    2.166    2.338    2.166    2.338
 jit_kernel_multiply                 11 16.2    1.086    2.334    1.086    2.334
 mp_sum_l                          6594 12.7    1.689    2.259    1.689    2.259
 potential_pw2rs                    110 12.3    0.008    0.009    2.180    2.188
 acc_transpose_blocks             24660 15.4    0.115    0.118    1.977    2.003
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.955    1.977
 mp_alltoall_d11v                  2046 13.8    1.757    1.933    1.757    1.933
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.856    1.858
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.772    1.791
 multiply_cannon_metrocomm4       22605 15.4    0.074    0.078    0.769    1.634
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.537    1.546
 transfer_rs2pw                     451 10.6    0.006    0.007    1.389    1.520
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.389    1.491
 mp_allgather_i34                  2055 14.4    0.425    1.460    0.425    1.460
 mp_irecv_dv                      57340 16.2    0.643    1.409    0.643    1.409
 dbcsr_complete_redistribute        325 12.2    0.241    0.299    1.107    1.366
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.276000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.454545, yerr=6.624522
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             669.876224E+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    0.007    0.027   59.426   59.426
 qs_mol_dyn_low                       1  2.0    0.003    0.003   59.114   59.123
 qs_forces                           11  3.9    0.003    0.003   59.051   59.052
 qs_energies                         11  4.9    0.002    0.002   55.892   55.895
 scf_env_do_scf                      11  5.9    0.001    0.001   48.057   48.057
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   39.588   39.588
 velocity_verlet                     10  3.0    0.001    0.002   32.249   32.251
 dbcsr_multiply_generic            2055 12.4    0.110    0.113   28.469   28.806
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.072   25.188
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.071   25.187
 ot_scf_mini                         99  9.5    0.002    0.002   23.823   23.958
 multiply_cannon                   2055 13.4    0.212    0.224   22.365   23.648
 multiply_cannon_loop              2055 14.4    0.812    0.835   21.319   22.624
 ot_mini                             99 10.5    0.001    0.001   13.654   13.791
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.024   12.196
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.023   12.195
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.578   10.731
 multiply_cannon_multrec          16440 15.4    3.616    4.592    9.799   10.707
 mp_waitall_1                    139946 16.5    6.802    9.902    6.802    9.902
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.229    9.364
 init_scf_loop                       11  6.9    0.000    0.000    8.435    8.435
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.049    4.396    7.564
 prepare_preconditioner              11  7.9    0.000    0.000    6.717    6.738
 make_preconditioner                 11  8.9    0.000    0.000    6.717    6.738
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.037    6.392
 sum_up_and_integrate               110 10.3    0.001    0.002    6.230    6.244
 dbcsr_mm_accdrv_process          34862 16.1    5.301    5.810    6.027    6.227
 integrate_v_rspace                 110 11.3    0.003    0.003    6.203    6.218
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.720    5.729
 calculate_rho_elec                 110  8.6    0.059    0.059    5.719    5.729
 qs_ot_get_p                        110 10.4    0.001    0.001    5.393    5.562
 init_scf_run                        11  5.9    0.000    0.001    5.424    5.424
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.423    5.424
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.879    5.321
 apply_single                       110 13.6    0.000    0.000    4.879    5.321
 ot_diis_step                        99 11.5    0.011    0.011    4.393    4.394
 make_m2s                          4110 13.4    0.049    0.051    4.047    4.310
 make_images                       4110 14.4    0.398    0.521    3.930    4.191
 multiply_cannon_sync_h2d         16440 15.4    3.223    3.863    3.223    3.863
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.181    3.782
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.752    3.756
 pw_transfer                       1331 11.6    0.065    0.071    3.592    3.599
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.485    3.495
 grid_integrate_task_list           110 12.3    3.200    3.424    3.200    3.424
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.384    3.384
 density_rs2pw                      110  9.6    0.004    0.004    2.957    3.201
 fft_wrap_pw1pw2_140                451 13.1    0.462    0.469    3.024    3.033
 wfi_extrapolate                     11  7.9    0.001    0.001    2.935    2.935
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.851    2.864
 cp_fm_diag_elpa_base                48 14.0    2.786    2.813    2.849    2.862
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.729    2.730
 cp_fm_cholesky_invert               11 10.9    2.629    2.635    2.629    2.635
 make_images_data                  4110 15.4    0.047    0.051    2.223    2.587
 multiply_cannon_metrocomm4       14385 15.4    0.048    0.051    0.892    2.554
 calculate_dm_sparse                110  9.5    0.001    0.001    2.530    2.553
 hybrid_alltoall_any               4261 16.3    0.108    0.381    2.009    2.531
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.450    2.524
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.403    2.473
 mp_irecv_dv                      48980 15.7    0.816    2.415    0.816    2.415
 fft3d_ps                          1111 14.6    1.119    1.133    2.401    2.414
 grid_collocate_task_list           110  9.6    2.221    2.406    2.221    2.406
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.399    2.401
 mp_sum_l                          6594 12.7    1.430    2.147    1.430    2.147
 potential_pw2rs                    110 12.3    0.011    0.011    2.091    2.096
 mp_alltoall_d11v                  2046 13.8    1.766    2.019    1.766    2.019
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.981    1.981
 dbcsr_complete_redistribute        325 12.2    0.324    0.348    1.394    1.854
 cp_fm_upper_to_full                 70 14.2    1.407    1.778    1.407    1.778
 acc_transpose_blocks             16440 15.4    0.079    0.082    1.602    1.666
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.636    1.656
 cp_fm_cholesky_decompose            22 10.9    1.564    1.585    1.564    1.585
 transfer_rs2pw                     451 10.6    0.005    0.006    1.241    1.505
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.468    1.477
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.361    1.468
 mp_waitany                       17072 13.8    1.112    1.413    1.112    1.413
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.966    1.411
 mp_allgather_i34                  2055 14.4    0.359    1.328    0.359    1.328
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.283    1.288
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.426000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.727273, yerr=7.398905
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             728.027136E+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    0.069    0.082   66.290   66.291
 qs_mol_dyn_low                       1  2.0    0.003    0.008   65.820   65.829
 qs_forces                           11  3.9    0.003    0.003   65.755   65.755
 qs_energies                         11  4.9    0.008    0.024   62.369   62.372
 scf_env_do_scf                      11  5.9    0.000    0.001   53.557   53.560
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.948   41.949
 velocity_verlet                     10  3.0    0.001    0.002   37.096   37.098
 dbcsr_multiply_generic            2055 12.4    0.117    0.120   30.629   30.869
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.381   27.496
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.381   27.496
 ot_scf_mini                         99  9.5    0.002    0.003   25.698   25.804
 multiply_cannon                   2055 13.4    0.238    0.255   23.565   24.417
 multiply_cannon_loop              2055 14.4    1.429    1.478   22.160   22.852
 ot_mini                             99 10.5    0.001    0.001   14.716   14.843
 multiply_cannon_multrec          24660 15.4    4.057    6.834   12.991   14.195
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.967   12.092
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.966   12.092
 init_scf_loop                       11  6.9    0.000    0.000   11.571   11.571
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.572   10.683
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.541   10.652
 prepare_preconditioner              11  7.9    0.000    0.000    9.831    9.846
 make_preconditioner                 11  8.9    0.000    0.000    9.831    9.846
 dbcsr_mm_accdrv_process          52304 16.0    7.736    9.127    8.775    9.745
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.029    9.538
 sum_up_and_integrate               110 10.3    0.001    0.002    6.192    6.204
 integrate_v_rspace                 110 11.3    0.003    0.003    6.165    6.177
 qs_ot_get_p                        110 10.4    0.001    0.001    5.840    5.989
 init_scf_run                        11  5.9    0.000    0.001    5.951    5.952
 scf_env_initial_rho_setup           11  6.9    0.027    0.058    5.951    5.951
 mp_waitall_1                    121746 16.5    4.188    5.849    4.188    5.849
 make_m2s                          4110 13.4    0.059    0.062    5.447    5.812
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.800    5.808
 calculate_rho_elec                 110  8.6    0.077    0.081    5.799    5.808
 make_images                       4110 14.4    0.572    0.694    5.306    5.667
 cp_fm_upper_to_full                 70 14.2    3.423    4.975    3.423    4.975
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.047    4.151
 apply_single                       110 13.6    0.000    0.000    4.046    4.151
 ot_diis_step                        99 11.5    0.011    0.011    4.138    4.138
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.960    3.973
 dbcsr_complete_redistribute        325 12.2    0.423    0.468    2.644    3.812
 pw_transfer                       1331 11.6    0.065    0.073    3.727    3.759
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.621    3.655
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.490    3.546
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.340    3.404
 grid_integrate_task_list           110 12.3    3.274    3.401    3.274    3.401
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.395    3.395
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.143    3.291
 fft_wrap_pw1pw2_140                451 13.1    0.532    0.547    3.132    3.167
 density_rs2pw                      110  9.6    0.004    0.004    2.934    3.140
 hybrid_alltoall_any               4261 16.3    0.123    0.458    2.321    3.120
 make_images_data                  4110 15.4    0.049    0.053    2.733    3.086
 calculate_dm_sparse                110  9.5    0.001    0.001    3.007    3.036
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.038    1.386    2.987
 wfi_extrapolate                     11  7.9    0.001    0.001    2.976    2.976
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.792    2.929
 mp_alltoall_i22                    605 13.7    1.696    2.889    1.696    2.889
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.852    2.880
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.863    2.875
 cp_fm_diag_elpa_base                48 14.0    2.713    2.777    2.860    2.874
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.796    2.797
 cp_fm_cholesky_invert               11 10.9    2.598    2.606    2.598    2.606
 multiply_cannon_sync_h2d         24660 15.4    2.384    2.587    2.384    2.587
 acc_transpose_blocks             24660 15.4    0.111    0.115    2.470    2.574
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.439    2.485
 fft3d_ps                          1111 14.6    1.150    1.187    2.446    2.461
 grid_collocate_task_list           110  9.6    2.264    2.451    2.264    2.451
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.348    2.348
 mp_alltoall_d11v                  2046 13.8    1.704    2.094    1.704    2.094
 potential_pw2rs                    110 12.3    0.012    0.013    2.008    2.013
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.801    1.844
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.612    1.709
 cp_fm_cholesky_decompose            22 10.9    1.620    1.667    1.620    1.667
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.633    1.649
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.566    1.584
 acc_transpose_blocks_sync        73980 16.4    1.450    1.557    1.450    1.557
 multiply_cannon_metrocomm4       20550 15.4    0.060    0.063    0.856    1.549
 mp_sum_l                          6594 12.7    0.925    1.479    0.925    1.479
 mp_irecv_dv                      62702 16.1    0.753    1.463    0.753    1.463
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.277    1.387
 transfer_rs2pw                     451 10.6    0.005    0.005    1.149    1.379
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.291000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.545455, yerr=6.555548
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             854.519808E+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    0.037    0.041   55.808   55.810
 qs_mol_dyn_low                       1  2.0    0.003    0.003   55.513   55.527
 qs_forces                           11  3.9    0.003    0.003   55.200   55.201
 qs_energies                         11  4.9    0.002    0.002   51.561   51.566
 scf_env_do_scf                      11  5.9    0.001    0.002   43.137   43.137
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   35.444   35.445
 velocity_verlet                     10  3.0    0.005    0.006   31.282   31.301
 dbcsr_multiply_generic            2055 12.4    0.107    0.110   23.435   23.583
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.784   20.837
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.784   20.837
 ot_scf_mini                         99  9.5    0.002    0.002   19.534   19.582
 multiply_cannon                   2055 13.4    0.238    0.248   17.933   19.179
 multiply_cannon_loop              2055 14.4    0.601    0.622   16.674   16.924
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.655   11.715
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.654   11.715
 ot_mini                             99 10.5    0.001    0.001   10.780   10.826
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.367   10.423
 multiply_cannon_multrec           8220 15.4    3.193    4.536    7.788    8.957
 init_scf_loop                       11  6.9    0.000    0.000    7.647    7.648
 mp_waitall_1                    103326 16.6    5.886    7.612    5.886    7.612
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.048    7.097
 sum_up_and_integrate               110 10.3    0.001    0.002    6.225    6.239
 integrate_v_rspace                 110 11.3    0.003    0.003    6.198    6.212
 prepare_preconditioner              11  7.9    0.000    0.000    6.002    6.011
 make_preconditioner                 11  8.9    0.000    0.000    6.002    6.011
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.980    5.999
 calculate_rho_elec                 110  8.6    0.112    0.113    5.980    5.998
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.578    5.652
 dbcsr_mm_accdrv_process          17442 15.9    3.153    4.277    4.455    5.412
 init_scf_run                        11  5.9    0.000    0.001    5.290    5.290
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.289    5.290
 qs_ot_get_p                        110 10.4    0.002    0.003    4.789    4.857
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    3.066    4.494
 make_m2s                          4110 13.4    0.038    0.039    4.182    4.432
 make_images                       4110 14.4    0.643    0.705    4.051    4.297
 pw_transfer                       1331 11.6    0.065    0.071    4.076    4.089
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.968    3.985
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.765    3.813
 apply_single                       110 13.6    0.000    0.000    3.765    3.813
 ot_diis_step                        99 11.5    0.012    0.012    3.709    3.709
 grid_integrate_task_list           110 12.3    3.370    3.531    3.370    3.531
 fft_wrap_pw1pw2_140                451 13.1    0.718    0.733    3.445    3.458
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.423    3.426
 density_rs2pw                      110  9.6    0.004    0.004    3.012    3.117
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.082    3.083
 cp_fm_cholesky_invert               11 10.9    2.881    2.884    2.881    2.884
 wfi_extrapolate                     11  7.9    0.001    0.001    2.703    2.703
 qs_energies_init_hamiltonians       11  5.9    0.005    0.008    2.679    2.680
 hybrid_alltoall_any               4261 16.3    0.200    0.855    2.238    2.653
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.600    2.602
 calculate_dm_sparse                110  9.5    0.001    0.001    2.550    2.588
 make_images_data                  4110 15.4    0.041    0.047    2.236    2.558
 fft3d_ps                          1111 14.6    1.292    1.298    2.512    2.531
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.516    2.524
 cp_fm_diag_elpa_base                48 14.0    2.461    2.483    2.514    2.522
 multiply_cannon_sync_h2d          8220 15.4    2.350    2.510    2.350    2.510
 grid_collocate_task_list           110  9.6    2.370    2.505    2.370    2.505
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.490    2.493
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.234    2.262
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.042    2.076
 mp_alltoall_d11v                  2046 13.8    1.687    2.039    1.687    2.039
 potential_pw2rs                    110 12.3    0.015    0.015    2.024    2.028
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.788    1.994
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.929    1.955
 cp_fm_cholesky_decompose            22 10.9    1.645    1.662    1.645    1.662
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.614    1.619
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.499    1.613
 dbcsr_complete_redistribute        325 12.2    0.561    0.589    1.463    1.544
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.504    1.514
 mp_allgather_i34                  2055 14.4    0.430    1.500    0.430    1.500
 acc_transpose_blocks              8220 15.4    0.041    0.042    1.423    1.451
 multiply_cannon_metrocomm4        6165 15.4    0.019    0.020    0.476    1.389
 mp_irecv_dv                      24056 15.7    0.449    1.341    0.449    1.341
 qs_create_task_list                 11  7.9    0.002    0.002    1.207    1.305
 generate_qs_task_list               11  8.9    0.373    0.441    1.205    1.303
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.211    1.245
 transfer_rs2pw                     451 10.6    0.005    0.005    1.100    1.232
 mp_waitany                        9240 13.8    1.036    1.177    1.036    1.177
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    0.757    1.174
 jit_kernel_multiply                  6 15.6    0.986    1.159    0.986    1.159
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.810000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=801.090909, yerr=13.242182
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               1.387106E+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    0.045    0.119   89.287   89.294
 qs_mol_dyn_low                       1  2.0    0.003    0.004   88.702   88.712
 qs_forces                           11  3.9    0.003    0.003   88.623   88.623
 qs_energies                         11  4.9    0.002    0.002   84.462   84.464
 scf_env_do_scf                      11  5.9    0.000    0.001   73.970   73.971
 velocity_verlet                     10  3.0    0.012    0.024   56.454   56.460
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   45.530   45.532
 dbcsr_multiply_generic            2055 12.4    0.122    0.126   29.952   30.102
 init_scf_loop                       11  6.9    0.000    0.000   28.369   28.372
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.446   27.526
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.445   27.526
 prepare_preconditioner              11  7.9    0.000    0.000   26.310   26.324
 make_preconditioner                 11  8.9    0.000    0.000   26.310   26.324
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.532   25.773
 ot_scf_mini                         99  9.5    0.002    0.002   25.632   25.713
 multiply_cannon                   2055 13.4    0.333    0.355   22.640   23.309
 multiply_cannon_loop              2055 14.4    0.826    0.835   20.816   21.138
 cp_fm_upper_to_full                 70 14.2   12.713   18.197   12.713   18.197
 ot_mini                             99 10.5    0.001    0.001   14.504   14.578
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.091   14.186
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   14.090   14.186
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.784   12.870
 dbcsr_complete_redistribute        325 12.2    1.022    1.059    7.374   10.632
 multiply_cannon_multrec           8220 15.4    4.063    4.330    9.810    9.920
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.715    9.796
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.327    9.593
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.762    8.992
 mp_alltoall_i22                    605 13.7    5.394    8.696    5.394    8.696
 mp_waitall_1                     84994 16.7    7.675    8.646    7.675    8.646
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.538    7.575
 calculate_rho_elec                 110  8.6    0.222    0.223    7.537    7.575
 sum_up_and_integrate               110 10.3    0.002    0.002    6.996    7.011
 integrate_v_rspace                 110 11.3    0.003    0.003    6.968    6.983
 init_scf_run                        11  5.9    0.000    0.001    6.084    6.084
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.084    6.084
 make_m2s                          4110 13.4    0.043    0.043    5.409    5.936
 qs_ot_get_p                        110 10.4    0.002    0.002    5.817    5.910
 pw_transfer                       1331 11.6    0.075    0.075    5.847    5.853
 dbcsr_mm_accdrv_process          11614 15.7    3.904    4.131    5.599    5.800
 make_images                       4110 14.4    0.879    0.934    5.220    5.747
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.730    5.735
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.897    5.413
 apply_single                       110 13.6    0.000    0.000    4.897    5.413
 cp_fm_cholesky_invert               11 10.9    5.297    5.301    5.297    5.301
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.971    5.239
 fft_wrap_pw1pw2_140                451 13.1    1.367    1.371    5.023    5.031
 ot_diis_step                        99 11.5    0.015    0.016    4.769    4.770
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    4.167    4.172
 density_rs2pw                      110  9.6    0.004    0.004    3.978    4.001
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.803    3.804
 grid_integrate_task_list           110 12.3    3.700    3.795    3.700    3.795
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.644    3.644
 hybrid_alltoall_any               4261 16.3    0.267    0.579    2.859    3.587
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.071    3.546
 make_images_data                  4110 15.4    0.046    0.049    2.864    3.523
 fft3d_ps                          1111 14.6    1.880    1.885    3.434    3.443
 wfi_extrapolate                     11  7.9    0.001    0.001    3.376    3.376
 calculate_dm_sparse                110  9.5    0.001    0.001    3.233    3.264
 multiply_cannon_sync_h2d          8220 15.4    3.118    3.156    3.118    3.156
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.038    3.039
 cp_fm_diag_elpa_base                48 14.0    2.503    2.700    3.037    3.037
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.901    2.903
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.689    2.729
 grid_collocate_task_list           110  9.6    2.685    2.723    2.685    2.723
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.591    2.592
 potential_pw2rs                    110 12.3    0.021    0.021    2.467    2.472
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.374    2.406
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.251    2.324
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.092    2.196
 mp_alltoall_d11v                  2046 13.8    2.098    2.150    2.098    2.150
 cp_fm_cholesky_decompose            22 10.9    1.992    2.005    1.992    2.005
 qs_create_task_list                 11  7.9    0.000    0.001    1.886    1.932
 generate_qs_task_list               11  8.9    0.733    0.790    1.886    1.932
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.903    1.913
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.798    1.846
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.294000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1227.090909, yerr=60.861175
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             629.919744E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955383376
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  57505.
 MP_Allreduce        11129                    795.
 MP_Sync                87
 MP_Alltoall          2226                2529087.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.042  205.166  205.173
 qs_mol_dyn_low                       1  2.0    0.003    0.004  204.650  204.691
 qs_forces                           11  3.9    0.005    0.006  204.549  204.550
 qs_energies                         11  4.9    0.003    0.009  198.982  198.997
 scf_env_do_scf                      11  5.9    0.001    0.002  182.337  182.341
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.010  162.148  162.150
 dbcsr_multiply_generic            2507 12.6    0.182    0.188  125.232  125.610
 qs_scf_new_mos                     117  7.6    0.001    0.001  123.154  123.395
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  123.153  123.394
 velocity_verlet                     10  3.0    0.002    0.007  122.577  122.578
 ot_scf_mini                        117  9.6    0.003    0.003  116.506  116.766
 multiply_cannon                   2507 13.6    0.237    0.244  101.371  102.658
 multiply_cannon_loop              2507 14.6    2.390    2.440   99.273  100.261
 ot_mini                            117 10.6    0.001    0.001   66.035   66.306
 multiply_cannon_multrec          60168 15.6   31.778   33.532   41.511   43.292
 qs_ot_get_derivative               117 11.6    0.001    0.001   41.296   41.541
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.292   33.505
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.026   33.291   33.504
 mp_waitall_1                    267128 16.5   28.563   31.013   28.563   31.013
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.887   30.070
 qs_ot_get_p                        128 10.4    0.001    0.002   28.270   28.594
 multiply_cannon_sync_h2d         60168 15.6   26.364   28.069   26.364   28.069
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.258   24.897
 apply_single                       128 13.6    0.001    0.001   24.257   24.897
 ot_diis_step                       117 11.6    0.008    0.008   24.479   24.480
 qs_ot_p2m_diag                      83 11.4    0.079    0.092   21.786   21.846
 init_scf_loop                       11  6.9    0.000    0.001   20.116   20.117
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   19.796   19.996
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   19.014   19.014
 multiply_cannon_metrocomm3       60168 15.6    0.121    0.126   16.084   17.571
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.094   16.124
 cp_fm_diag_elpa_base                83 14.4   16.029   16.062   16.091   16.122
 prepare_preconditioner              11  7.9    0.000    0.000   15.579   15.620
 make_preconditioner                 11  8.9    0.000    0.000   15.579   15.620
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.829   14.985
 make_m2s                          5014 13.6    0.104    0.113   13.673   14.040
 make_images                       5014 14.6    0.399    0.417   13.489   13.863
 sum_up_and_integrate               128 10.3    0.002    0.005   13.796   13.815
 integrate_v_rspace                 128 11.3    0.003    0.004   13.738   13.758
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.937   13.059
 calculate_rho_elec                 128  8.7    0.045    0.064   12.936   13.059
 init_scf_run                        11  5.9    0.000    0.001   12.453   12.453
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.452   12.453
 mp_sum_l                          7950 12.9    8.927   10.035    8.927   10.035
 dbcsr_mm_accdrv_process         124484 16.2    4.677    4.817    9.302    9.777
 wfi_extrapolate                     11  7.9    0.001    0.001    9.001    9.001
 cp_fm_cholesky_invert               11 10.9    8.876    8.884    8.876    8.884
 calculate_dm_sparse                128  9.5    0.001    0.001    8.481    8.572
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.067    8.199
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.101    8.188
 multiply_cannon_metrocomm1       60168 15.6    0.097    0.101    6.210    7.727
 pw_transfer                       1547 11.6    0.074    0.086    7.463    7.634
 make_images_data                  5014 15.6    0.068    0.075    6.664    7.581
 grid_integrate_task_list           128 12.3    7.064    7.429    7.064    7.429
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.262    7.424
 density_rs2pw                      128  9.7    0.006    0.006    6.569    7.184
 hybrid_alltoall_any               5200 16.5    0.294    2.258    5.860    7.132
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.780    6.792
 fft_wrap_pw1pw2_140                523 13.2    0.857    0.891    6.423    6.590
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.759    5.812
 fft3d_ps                          1291 14.7    2.193    2.836    5.269    5.581
 mp_alltoall_d11v                  2415 14.1    4.247    5.326    4.247    5.326
 grid_collocate_task_list           128  9.7    4.838    5.282    4.838    5.282
 cp_fm_cholesky_decompose            22 10.9    4.558    4.572    4.558    4.572
 potential_pw2rs                    128 12.3    0.009    0.010    4.327    4.340
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.173000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.454545, yerr=5.678726
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/16/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                      2.199914E+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               6022464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.2
 marketing flops                   145.647559E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank             841.449472E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2425920
 MPI messages size (bytes):
  total size                         4.132350E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703416E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               71436               2336489472
     32768 < size <=   131072              728832              55956209664
    131072 < size <=  4194304             1386864            1409906900992
   4194304 < size <= 16777216              155760            1473826772352
  16777216 < size                           68112            1190343475200
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  57903.
 MP_Allreduce        11138                    958.
 MP_Sync                87
 MP_Alltoall          1983                5023369.
 MP_SendRecv         12126                  47072.
 MP_ISendRecv        12126                  47072.
 MP_Wait             26114
 MP_ISend            11836                 212447.
 MP_IRecv            11836                 212447.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.047    0.081  190.736  190.738
 qs_mol_dyn_low                       1  2.0    0.003    0.004  190.282  190.315
 qs_forces                           11  3.9    0.004    0.004  190.197  190.198
 qs_energies                         11  4.9    0.005    0.032  183.422  183.434
 scf_env_do_scf                      11  5.9    0.001    0.001  166.910  166.920
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  134.192  134.195
 velocity_verlet                     10  3.0    0.001    0.002  120.163  120.164
 dbcsr_multiply_generic            2527 12.6    0.190    0.197   98.061   99.355
 qs_scf_new_mos                     118  7.6    0.001    0.001   95.221   95.685
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   95.220   95.684
 ot_scf_mini                        118  9.6    0.004    0.004   90.350   90.927
 multiply_cannon                   2527 13.6    0.506    0.568   77.769   82.684
 multiply_cannon_loop              2527 14.6    1.569    1.634   74.361   76.988
 ot_mini                            118 10.6    0.001    0.001   50.591   51.147
 mp_waitall_1                    216438 16.6   24.191   38.296   24.191   38.296
 multiply_cannon_multrec          30324 15.6   21.097   25.653   31.752   36.563
 rebuild_ks_matrix                  129  8.3    0.001    0.001   32.573   33.317
 qs_ks_build_kohn_sham_matrix       129  9.3    0.018    0.028   32.573   33.316
 init_scf_loop                       11  6.9    0.001    0.004   32.627   32.628
 qs_ks_update_qs_env                129  7.6    0.001    0.001   29.308   30.008
 multiply_cannon_metrocomm3       30324 15.6    0.101    0.109   15.732   29.768
 qs_ot_get_derivative               118 11.6    0.001    0.002   28.454   29.019
 prepare_preconditioner              11  7.9    0.000    0.001   28.304   28.389
 make_preconditioner                 11  8.9    0.000    0.001   28.304   28.389
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.035   27.558
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   22.221   23.341
 apply_single                       129 13.6    0.001    0.001   22.220   23.341
 qs_ot_get_p                        129 10.4    0.001    0.003   21.601   22.248
 ot_diis_step                       118 11.6    0.015    0.015   21.958   21.960
 multiply_cannon_sync_h2d         30324 15.6   18.146   20.785   18.146   20.785
 qs_ot_p2m_diag                      83 11.4    0.189    0.217   16.601   16.635
 cp_fm_cholesky_invert               11 10.9   16.607   16.619   16.607   16.619
 make_m2s                          5054 13.6    0.087    0.092   14.243   15.935
 make_images                       5054 14.6    1.170    1.379   14.025   15.716
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   15.390   15.390
 sum_up_and_integrate               129 10.3    0.002    0.004   14.143   14.178
 integrate_v_rspace                 129 11.3    0.003    0.003   14.082   14.121
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.544   13.578
 calculate_rho_elec                 129  8.7    0.087    0.104   13.544   13.577
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   12.215   12.247
 cp_fm_diag_elpa_base                83 14.4   11.960   12.047   12.209   12.237
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003   11.248   11.675
 init_scf_run                        11  5.9    0.000    0.001   11.550   11.552
 scf_env_initial_rho_setup           11  6.9    0.022    0.042   11.550   11.552
 multiply_cannon_metrocomm4       27797 15.6    0.101    0.114    3.915   10.951
 dbcsr_mm_accdrv_process          62734 16.2    5.532    6.454   10.098   10.662
 make_images_data                  5054 15.6    0.068    0.078    8.407   10.588
 mp_irecv_dv                      70031 16.3    3.712   10.553    3.712   10.553
 hybrid_alltoall_any               5240 16.5    0.352    1.552    7.105    9.754
 pw_transfer                       1559 11.6    0.085    0.101    8.658    8.713
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    8.434    8.493
 wfi_extrapolate                     11  7.9    0.001    0.001    8.360    8.360
 grid_integrate_task_list           129 12.3    7.240    7.593    7.240    7.593
 density_rs2pw                      129  9.7    0.006    0.006    7.170    7.527
 fft_wrap_pw1pw2_140                527 13.2    0.939    0.956    7.437    7.518
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    6.399    7.204
 cp_fm_cholesky_decompose            22 10.9    6.892    6.987    6.892    6.987
 calculate_dm_sparse                129  9.5    0.001    0.001    6.522    6.672
 mp_sum_l                          8010 12.9    4.257    6.414    4.257    6.414
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.081    6.092
 fft3d_ps                          1301 14.7    2.847    3.040    5.975    6.032
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    5.433    5.501
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.192    5.374
 grid_collocate_task_list           129  9.7    5.047    5.344    5.047    5.344
 mp_allgather_i34                  2527 14.6    1.924    5.040    1.924    5.040
 mp_alltoall_d11v                  2423 14.1    4.130    4.589    4.130    4.589
 potential_pw2rs                    129 12.3    0.016    0.018    4.556    4.574
 mp_sum_d                          4501 12.1    2.706    3.938    2.706    3.938
 dbcsr_complete_redistribute        395 12.7    0.769    0.856    3.056    3.894
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.738000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.909091, yerr=3.449757
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             941.879296E+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    0.033    0.044  173.827  173.833
 qs_mol_dyn_low                       1  2.0    0.003    0.004  173.145  173.243
 qs_forces                           11  3.9    0.004    0.004  173.040  173.042
 qs_energies                         11  4.9    0.014    0.027  166.519  166.531
 scf_env_do_scf                      11  5.9    0.001    0.001  150.875  150.876
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  116.269  116.270
 velocity_verlet                     10  3.0    0.001    0.002  111.342  111.344
 dbcsr_multiply_generic            2507 12.6    0.189    0.195   81.708   82.935
 qs_scf_new_mos                     117  7.6    0.001    0.001   79.444   79.772
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   79.443   79.771
 ot_scf_mini                        117  9.6    0.003    0.004   75.217   75.608
 multiply_cannon                   2507 13.6    0.508    0.536   62.244   67.646
 multiply_cannon_loop              2507 14.6    1.123    1.191   59.364   62.113
 ot_mini                            117 10.6    0.001    0.001   42.532   42.914
 init_scf_loop                       11  6.9    0.000    0.000   34.511   34.512
 mp_waitall_1                    170520 16.6   24.364   34.367   24.364   34.367
 prepare_preconditioner              11  7.9    0.000    0.000   30.545   30.591
 make_preconditioner                 11  8.9    0.000    0.000   30.545   30.591
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.002   30.512
 qs_ks_build_kohn_sham_matrix       128  9.3    0.019    0.044   30.001   30.511
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.215   29.598
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.020   27.492
 multiply_cannon_multrec          20056 15.6   13.084   16.076   22.446   25.394
 multiply_cannon_metrocomm3       20056 15.6    0.062    0.067   15.239   24.901
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.032   23.415
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.557   20.654
 apply_single                       128 13.6    0.001    0.001   19.557   20.654
 ot_diis_step                       117 11.6    0.018    0.019   19.397   19.397
 qs_ot_get_p                        128 10.4    0.002    0.003   18.129   18.630
 multiply_cannon_sync_h2d         20056 15.6   13.742   15.554   13.742   15.554
 make_m2s                          5014 13.6    0.078    0.083   14.361   15.548
 make_images                       5014 14.6    1.141    1.221   14.124   15.306
 cp_fm_cholesky_invert               11 10.9   14.149   14.158   14.149   14.158
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   13.830   13.839
 sum_up_and_integrate               128 10.3    0.002    0.003   13.813   13.836
 integrate_v_rspace                 128 11.3    0.003    0.003   13.753   13.778
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.463   13.499
 calculate_rho_elec                 128  8.7    0.129    0.143   13.462   13.499
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   12.785   12.786
 init_scf_run                        11  5.9    0.000    0.001   10.402   10.402
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   10.402   10.402
 make_images_data                  5014 15.6    0.065    0.075    8.553   10.136
 hybrid_alltoall_any               5200 16.5    0.447    2.022    7.444    9.914
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.657    9.676
 cp_fm_diag_elpa_base                83 14.4    9.251    9.408    9.654    9.673
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.098    9.379
 multiply_cannon_metrocomm4       17549 15.6    0.066    0.074    3.477    9.161
 dbcsr_mm_accdrv_process          41502 16.2    5.676    5.991    8.809    8.976
 mp_irecv_dv                      50230 16.2    3.347    8.901    3.347    8.901
 pw_transfer                       1547 11.6    0.084    0.102    8.704    8.806
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.482    8.588
 grid_integrate_task_list           128 12.3    7.345    7.675    7.345    7.675
 fft_wrap_pw1pw2_140                523 13.2    1.062    1.095    7.554    7.670
 wfi_extrapolate                     11  7.9    0.001    0.001    7.386    7.386
 cp_fm_cholesky_decompose            22 10.9    7.268    7.291    7.268    7.291
 cp_fm_upper_to_full                105 14.8    5.740    7.258    5.740    7.258
 density_rs2pw                      128  9.7    0.006    0.006    6.829    7.118
 dbcsr_complete_redistribute        395 12.7    1.159    1.189    4.475    6.245
 calculate_dm_sparse                128  9.5    0.001    0.001    5.831    5.910
 fft3d_ps                          1291 14.7    2.820    3.060    5.792    5.884
 grid_collocate_task_list           128  9.7    5.150    5.461    5.150    5.461
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.410    5.417
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.635    5.292
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.350    5.116
 mp_sum_l                          7950 12.9    3.296    4.926    3.296    4.926
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.535    4.688
 mp_alltoall_d11v                  2415 14.1    4.198    4.602    4.198    4.602
 mp_allgather_i34                  2507 14.6    1.383    4.475    1.383    4.475
 potential_pw2rs                    128 12.3    0.020    0.022    4.245    4.251
 transfer_fm_to_dbcsr                11  9.9    0.019    0.023    2.311    4.043
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.917    3.947
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.932    3.933
 mp_alltoall_i22                    716 14.1    1.947    3.889    1.947    3.889
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.477    3.519
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.833000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.727273, yerr=7.688136
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               1.148281E+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               12509575.
 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    0.039    0.073  189.925  189.927
 qs_mol_dyn_low                       1  2.0    0.003    0.003  189.505  189.527
 qs_forces                           11  3.9    0.004    0.004  189.367  189.379
 qs_energies                         11  4.9    0.002    0.003  182.259  182.270
 scf_env_do_scf                      11  5.9    0.001    0.001  165.485  165.499
 velocity_verlet                     10  3.0    0.003    0.012  126.360  126.365
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.009  119.251  119.252
 dbcsr_multiply_generic            2529 12.6    0.199    0.205   82.854   83.413
 qs_scf_new_mos                     118  7.6    0.001    0.001   82.686   83.025
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   82.685   83.024
 ot_scf_mini                        118  9.6    0.003    0.003   77.811   78.145
 multiply_cannon                   2529 13.6    0.560    0.593   56.647   59.039
 multiply_cannon_loop              2529 14.6    1.857    1.938   52.429   53.908
 init_scf_loop                       11  6.9    0.000    0.000   46.114   46.115
 ot_mini                            118 10.6    0.001    0.001   44.103   44.447
 prepare_preconditioner              11  7.9    0.000    0.000   42.053   42.086
 make_preconditioner                 11  8.9    0.000    0.000   42.053   42.086
 make_full_inverse_cholesky          11  9.9    0.013    0.021   35.638   40.734
 multiply_cannon_multrec          30348 15.6   13.827   18.858   26.813   31.929
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.369   29.609
 qs_ks_build_kohn_sham_matrix       129  9.3    0.016    0.019   29.368   29.608
 mp_waitall_1                    149172 16.7   17.189   27.206   17.189   27.206
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.495   26.710
 qs_ot_get_derivative               118 11.6    0.001    0.002   24.092   24.437
 make_m2s                          5058 13.6    0.093    0.099   21.710   23.407
 make_images                       5058 14.6    1.999    2.771   21.399   23.098
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   19.453   19.937
 apply_single                       129 13.6    0.001    0.001   19.453   19.937
 ot_diis_step                       118 11.6    0.018    0.018   19.871   19.873
 qs_ot_get_p                        129 10.4    0.001    0.002   19.156   19.493
 cp_fm_upper_to_full                106 14.8   11.676   17.171   11.676   17.171
 cp_fm_cholesky_invert               11 10.9   15.826   15.834   15.826   15.834
 qs_ot_p2m_diag                      84 11.4    0.347    0.394   14.788   14.839
 multiply_cannon_metrocomm3       30348 15.6    0.049    0.052    6.301   14.731
 sum_up_and_integrate               129 10.3    0.002    0.003   13.995   14.024
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.953   14.010
 calculate_rho_elec                 129  8.7    0.171    0.186   13.952   14.009
 integrate_v_rspace                 129 11.3    0.003    0.004   13.935   13.964
 make_images_data                  5058 15.6    0.067    0.074   11.195   13.416
 cp_dbcsr_syevd                      84 12.4    0.005    0.006   13.370   13.371
 dbcsr_mm_accdrv_process          62780 16.2    8.410    9.155   12.546   13.054
 dbcsr_complete_redistribute        397 12.7    1.499    1.625    9.121   12.995
 hybrid_alltoall_any               5245 16.5    0.539    2.229   10.115   12.088
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002    7.783   11.647
 multiply_cannon_sync_h2d         30348 15.6   10.453   11.495   10.453   11.495
 init_scf_run                        11  5.9    0.000    0.001   10.843   10.844
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   10.843   10.844
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002   10.187   10.438
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   10.152   10.170
 cp_fm_diag_elpa_base                84 14.4    9.173    9.513   10.145   10.161
 transfer_fm_to_dbcsr                11  9.9    0.002    0.007    6.392   10.118
 mp_alltoall_i22                    720 14.1    5.696    9.497    5.696    9.497
 pw_transfer                       1559 11.6    0.086    0.102    9.219    9.298
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.012    8.990    9.073
 fft_wrap_pw1pw2_140                527 13.2    1.259    1.314    8.029    8.131
 grid_integrate_task_list           129 12.3    7.534    7.855    7.534    7.855
 wfi_extrapolate                     11  7.9    0.001    0.001    7.749    7.749
 multiply_cannon_metrocomm4       25290 15.6    0.081    0.091    2.814    7.709
 cp_fm_cholesky_decompose            22 10.9    7.366    7.473    7.366    7.473
 mp_irecv_dv                      76751 16.2    2.660    7.427    2.660    7.427
 density_rs2pw                      129  9.7    0.005    0.006    6.822    7.112
 calculate_dm_sparse                129  9.5    0.001    0.001    6.603    6.706
 fft3d_ps                          1301 14.7    3.024    3.104    6.011    6.067
 mp_alltoall_d11v                  2429 14.1    5.238    5.755    5.238    5.755
 grid_collocate_task_list           129  9.7    5.328    5.651    5.328    5.651
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.532    5.595
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.690    4.773
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.622    4.706
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.389    4.514
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    4.461    4.462
 potential_pw2rs                    129 12.3    0.023    0.023    4.251    4.263
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.927000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1084.545455, yerr=16.870435
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.909858E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks               1976192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3444.2
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.527050E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242592
 MPI messages size (bytes):
  total size                         1.341705E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.530704E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              114816              60196651008
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726591885696
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9003                     51.
 MP_Alltoall          9708                 795382.
 MP_ISend            40388                2101966.
 MP_IRecv            40388                2101070.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  57892.
 MP_Allreduce        11137                   1164.
 MP_Sync                87
 MP_Alltoall          1724               18848449.
 MP_SendRecv          3870                 122880.
 MP_ISendRecv         3870                 122880.
 MP_Wait             16244
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.069  169.453  169.467
 qs_mol_dyn_low                       1  2.0    0.003    0.003  168.960  168.982
 qs_forces                           11  3.9    0.017    0.022  168.508  168.511
 qs_energies                         11  4.9    0.002    0.002  161.067  161.088
 scf_env_do_scf                      11  5.9    0.001    0.001  143.813  143.823
 velocity_verlet                     10  3.0    0.014    0.019  111.835  111.861
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.009  108.355  108.356
 dbcsr_multiply_generic            2527 12.6    0.186    0.194   72.292   72.797
 qs_scf_new_mos                     118  7.6    0.001    0.001   71.193   71.290
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   71.192   71.290
 ot_scf_mini                        118  9.6    0.003    0.004   66.775   66.880
 multiply_cannon                   2527 13.6    0.564    0.584   53.871   56.887
 multiply_cannon_loop              2527 14.6    0.810    0.848   50.718   51.852
 ot_mini                            118 10.6    0.001    0.001   37.773   37.873
 init_scf_loop                       11  6.9    0.000    0.000   35.310   35.312
 prepare_preconditioner              11  7.9    0.000    0.000   31.497   31.517
 make_preconditioner                 11  8.9    0.000    0.000   31.497   31.517
 mp_waitall_1                    126780 16.7   24.755   31.513   24.755   31.513
 make_full_inverse_cholesky          11  9.9    0.019    0.028   29.452   29.710
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.211   29.348
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   29.210   29.347
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.669   26.794
 multiply_cannon_multrec          10108 15.6   10.386   16.182   18.030   22.488
 qs_ot_get_derivative               118 11.6    0.002    0.002   20.435   20.529
 multiply_cannon_metrocomm3       10108 15.6    0.024    0.026   12.945   20.389
 cp_fm_cholesky_invert               11 10.9   17.993   17.999   17.993   17.999
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   17.393   17.553
 apply_single                       129 13.6    0.001    0.001   17.393   17.553
 ot_diis_step                       118 11.6    0.020    0.021   17.268   17.268
 qs_ot_get_p                        129 10.4    0.002    0.002   16.242   16.389
 make_m2s                          5054 13.6    0.064    0.069   14.600   15.619
 make_images                       5054 14.6    2.172    2.605   14.289   15.302
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.254   14.287
 calculate_rho_elec                 129  8.7    0.255    0.267   14.253   14.287
 sum_up_and_integrate               129 10.3    0.002    0.002   14.188   14.234
 integrate_v_rspace                 129 11.3    0.004    0.005   14.127   14.176
 qs_ot_p2m_diag                      83 11.4    0.495    0.501   12.523   12.540
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   11.375   11.376
 multiply_cannon_sync_h2d         10108 15.6   10.798   11.140   10.798   11.140
 init_scf_run                        11  5.9    0.000    0.001   10.421   10.421
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.420   10.421
 pw_transfer                       1559 11.6    0.086    0.096    9.871    9.916
 make_images_data                  5054 15.6    0.056    0.066    8.354    9.829
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    9.647    9.698
 hybrid_alltoall_any               5240 16.5    0.846    3.804    8.191    9.458
 fft_wrap_pw1pw2_140                527 13.2    1.686    1.713    8.568    8.622
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    8.545    8.557
 cp_fm_diag_elpa_base                83 14.4    8.311    8.387    8.539    8.551
 grid_integrate_task_list           129 12.3    7.830    8.196    7.830    8.196
 dbcsr_mm_accdrv_process          20926 16.1    3.360    4.487    7.292    8.032
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    7.949    8.020
 cp_fm_cholesky_decompose            22 10.9    7.857    7.998    7.857    7.998
 multiply_cannon_metrocomm1       10108 15.6    0.030    0.031    4.266    7.310
 wfi_extrapolate                     11  7.9    0.001    0.001    7.281    7.281
 density_rs2pw                      129  9.7    0.005    0.005    6.924    7.183
 calculate_dm_sparse                129  9.5    0.001    0.001    6.106    6.203
 fft3d_ps                          1301 14.7    3.163    3.272    6.074    6.109
 multiply_cannon_metrocomm4        7581 15.6    0.026    0.030    1.888    5.985
 mp_irecv_dv                      29086 15.9    1.847    5.891    1.847    5.891
 grid_collocate_task_list           129  9.7    5.611    5.837    5.611    5.837
 dbcsr_complete_redistribute        395 12.7    2.100    2.147    5.082    5.357
 qs_energies_init_hamiltonians       11  5.9    0.003    0.005    5.281    5.296
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.177    5.188
 mp_alltoall_d11v                  2423 14.1    4.470    4.902    4.470    4.902
 mp_allgather_i34                  2527 14.6    1.334    4.554    1.334    4.554
 potential_pw2rs                    129 12.3    0.026    0.027    4.314    4.319
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.097    4.155
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.588    3.940
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    3.660    3.747
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.652    3.706
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.292    3.590
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.375    3.461
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.447    3.459
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.467000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1447.454545, yerr=15.587662
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410024443904       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       11444712984576       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                        92.796586E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606414E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705502176       0.0%      0.0%    100.0%
 number of processed stacks               1947808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3442.6
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               3.068019E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   99400
 MPI messages size (bytes):
  total size                         1.127422E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.342275E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  44                  2883584
    131072 < size <=  4194304               44768              34745614336
   4194304 < size <= 16777216               43984             376564613120
  16777216 < size                           10032             716108700816
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  59121.
 MP_Allreduce        11085                   1504.
 MP_Sync                86
 MP_Alltoall          1700               36954383.
 MP_SendRecv          1778                 218624.
 MP_ISendRecv         1778                 218624.
 MP_Wait              9728
 MP_ISend             6360                1080477.
 MP_IRecv             6360                1080477.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.083    0.128  289.765  289.768
 qs_mol_dyn_low                       1  2.0    0.003    0.003  288.970  288.987
 qs_forces                           11  3.9    0.005    0.005  288.876  288.878
 qs_energies                         11  4.9    0.010    0.011  279.868  279.878
 scf_env_do_scf                      11  5.9    0.001    0.001  257.203  257.209
 velocity_verlet                     10  3.0    0.002    0.002  209.105  209.113
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.008  133.370  133.372
 init_scf_loop                       11  6.9    0.000    0.000  123.551  123.554
 prepare_preconditioner              11  7.9    0.000    0.000  118.694  118.712
 make_preconditioner                 11  8.9    0.000    0.000  118.694  118.712
 make_full_inverse_cholesky          11  9.9    0.038    0.039   94.898  115.866
 qs_scf_new_mos                     116  7.6    0.001    0.001   89.024   89.107
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   89.024   89.106
 ot_scf_mini                        116  9.6    0.004    0.004   84.195   84.241
 dbcsr_multiply_generic            2485 12.5    0.216    0.227   81.154   81.555
 cp_fm_upper_to_full                104 14.8   52.329   75.128   52.329   75.128
 multiply_cannon                   2485 13.5    0.673    0.717   58.675   59.711
 multiply_cannon_loop              2485 14.5    1.036    1.054   54.754   55.823
 ot_mini                            116 10.6    0.001    0.001   43.975   44.024
 dbcsr_complete_redistribute        393 12.7    3.972    4.008   29.744   42.011
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   26.228   38.465
 transfer_fm_to_dbcsr                11  9.9    0.030    0.031   23.754   35.835
 rebuild_ks_matrix                  127  8.3    0.001    0.001   34.441   34.480
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.018   34.441   34.480
 mp_alltoall_i22                    712 14.1   21.530   33.911   21.530   33.911
 cp_fm_cholesky_invert               11 10.9   33.382   33.389   33.382   33.389
 qs_ks_update_qs_env                127  7.6    0.001    0.001   31.908   31.946
 mp_waitall_1                    102768 16.8   27.672   31.900   27.672   31.900
 qs_ot_get_p                        127 10.4    0.002    0.002   25.334   25.381
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.572   24.617
 qs_ot_p2m_diag                      82 11.4    0.869    0.879   21.352   21.386
 multiply_cannon_metrocomm3        9940 15.5    0.025    0.025   19.042   20.098
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   19.571   19.573
 ot_diis_step                       116 11.6    0.022    0.022   19.368   19.368
 make_m2s                          4970 13.5    0.074    0.078   17.891   19.301
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   18.727   18.856
 apply_single                       127 13.6    0.001    0.001   18.726   18.855
 make_images                       4970 14.5    3.030    3.221   17.411   18.820
 multiply_cannon_multrec           9940 15.5   10.215   12.004   17.940   18.051
 qs_rho_update_rho_low              127  7.7    0.001    0.001   17.163   17.179
 calculate_rho_elec                 127  8.7    0.475    0.475   17.162   17.178
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   16.427   16.428
 cp_fm_diag_elpa_base                82 14.4   12.079   13.682   16.423   16.423
 sum_up_and_integrate               127 10.3    0.002    0.002   16.322   16.411
 integrate_v_rspace                 127 11.3    0.004    0.004   16.260   16.350
 multiply_cannon_sync_h2d          9940 15.5   14.193   14.223   14.193   14.223
 pw_transfer                       1535 11.6    0.094    0.095   13.125   13.137
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.012   12.888   12.900
 init_scf_run                        11  5.9    0.000    0.001   12.196   12.198
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.196   12.198
 hybrid_alltoall_any               5155 16.4    1.300    3.021   10.104   12.132
 make_images_data                  4970 15.5    0.064    0.069    9.913   11.985
 fft_wrap_pw1pw2_140                519 13.2    3.190    3.259   11.460   11.475
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.567    9.604
 dbcsr_mm_accdrv_process          20590 16.0    4.208    6.159    7.478    9.381
 wfi_extrapolate                     11  7.9    0.001    0.001    9.003    9.003
 cp_fm_cholesky_decompose            22 10.9    8.983    8.994    8.983    8.994
 grid_integrate_task_list           127 12.3    8.495    8.692    8.495    8.692
 density_rs2pw                      127  9.7    0.005    0.005    8.293    8.340
 qs_energies_init_hamiltonians       11  5.9    0.008    0.015    8.269    8.270
 fft3d_ps                          1281 14.7    3.949    3.963    7.394    7.440
 mp_alltoall_d11v                  2401 14.1    6.791    6.912    6.791    6.912
 calculate_dm_sparse                127  9.5    0.001    0.001    6.691    6.767
 grid_collocate_task_list           127  9.7    6.366    6.441    6.366    6.441
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.312    6.351
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.169    6.248
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.768000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2766.363636, yerr=151.748160
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               1.260933E+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               18743341.
 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    0.025    0.115   85.159   85.161
 qs_energies                          1  2.0    0.000    0.000   84.475   84.488
 ls_scf                               1  3.0    0.002    0.020   83.572   83.585
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.392   72.576
 multiply_cannon                    111  7.7    0.017    0.020   55.693   56.930
 multiply_cannon_loop               111  8.7    0.229    0.243   52.285   53.813
 ls_scf_main                          1  4.0    0.001    0.007   52.317   52.324
 density_matrix_trs4                  2  5.0    0.002    0.003   46.741   46.817
 ls_scf_init_scf                      1  4.0    0.004    0.005   28.230   28.240
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   26.917   26.972
 mp_waitall_1                     11031 10.9   22.136   25.079   22.136   25.079
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   24.834   24.855
 multiply_cannon_multrec           2664  9.7    8.149    8.908   15.515   17.295
 multiply_cannon_sync_h2d          2664  9.7   13.711   15.172   13.711   15.172
 make_m2s                           222  7.7    0.009    0.011   13.088   13.588
 make_images                        222  8.7    0.099    0.108   13.066   13.568
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.402   12.365
 make_images_data                   222  9.7    0.004    0.005    7.659    8.269
 dbcsr_mm_accdrv_process           4760 10.4    0.586    0.691    6.983    7.930
 hybrid_alltoall_any                227 10.6    0.217    1.854    6.542    7.872
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.415    7.525
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.199    7.097    6.199    7.097
 calculate_norms                   4752  9.8    5.523    6.151    5.523    6.151
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.028    5.171
 mp_sum_l                           887  5.1    3.151    4.618    3.151    4.618
 make_images_sizes                  222  9.7    0.000    0.000    0.761    3.671
 mp_alltoall_i44                    222 10.7    0.761    3.671    0.761    3.671
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.014    2.064    3.398
 mp_irecv_dv                       6231 10.9    2.048    3.373    2.048    3.373
 arnoldi_extremal                     4  6.8    0.000    0.000    3.205    3.239
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.205    3.239
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.277    3.231
 build_subspace                      16  8.4    0.009    0.012    3.109    3.111
 ls_scf_post                          1  4.0    0.000    0.001    3.021    3.036
 ls_scf_store_result                  1  5.0    0.000    0.000    2.840    2.878
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.313    2.786
 dbcsr_merge_single_wm              555 10.7    0.459    0.599    2.305    2.777
 make_images_pack                   222  9.7    2.207    2.637    2.209    2.638
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.014    2.322    2.549
 dbcsr_sort_data                    658 11.4    2.105    2.519    2.105    2.519
 dbcsr_matrix_vector_mult_local     304 10.0    2.079    2.458    2.081    2.460
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.326    2.426
 buffer_matrices_ensure_size        222  8.7    1.748    2.081    1.748    2.081
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.832    1.842
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.822    1.833
 qs_ks_build_kohn_sham_matrix         3  8.3    0.009    0.038    1.822    1.833
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.161000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               2.173850E+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    0.057    0.112   89.329   89.330
 qs_energies                          1  2.0    0.003    0.021   88.656   88.723
 ls_scf                               1  3.0    0.000    0.003   87.319   87.369
 dbcsr_multiply_generic             111  6.7    0.015    0.016   73.421   73.769
 multiply_cannon                    111  7.7    0.027    0.036   52.226   56.250
 ls_scf_main                          1  4.0    0.001    0.013   53.935   53.942
 multiply_cannon_loop               111  8.7    0.135    0.145   49.508   52.693
 density_matrix_trs4                  2  5.0    0.003    0.017   48.231   48.470
 ls_scf_init_scf                      1  4.0    0.001    0.004   29.668   29.677
 mp_waitall_1                      9105 10.9   20.070   29.129   20.070   29.129
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.417   28.517
 multiply_cannon_multrec           1332  9.7   13.451   17.434   22.730   27.871
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.076   26.089
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   10.956   19.972
 make_m2s                           222  7.7    0.006    0.008   14.907   15.457
 make_images                        222  8.7    1.368    1.694   14.876   15.427
 dbcsr_mm_accdrv_process           4041 10.4    0.331    0.504    8.877   10.444
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.394    9.908    8.394    9.908
 make_images_data                   222  9.7    0.004    0.005    8.600    9.393
 hybrid_alltoall_any                227 10.6    0.541    2.552    7.988    9.282
 mp_sum_l                           887  5.1    4.836    7.678    4.836    7.678
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.197    7.648
 mp_irecv_dv                       3311 11.0    3.177    7.581    3.177    7.581
 calculate_norms                   2376  9.8    6.069    6.862    6.069    6.862
 multiply_cannon_sync_h2d          1332  9.7    4.903    6.181    4.903    6.181
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.574    6.052
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.924    5.173
 arnoldi_extremal                     4  6.8    0.000    0.000    4.612    4.629
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.611    4.629
 build_subspace                      16  8.4    0.014    0.021    4.364    4.366
 ls_scf_post                          1  4.0    0.003    0.023    3.716    3.766
 ls_scf_store_result                  1  5.0    0.000    0.000    3.406    3.531
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.117    3.352
 dbcsr_matrix_vector_mult_local     304 10.0    2.743    3.220    2.745    3.222
 mp_allgather_i34                   111  8.7    0.708    2.849    0.708    2.849
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.613    2.735
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.161    2.471
 dbcsr_data_new                    4174 10.1    2.115    2.409    2.115    2.409
 make_images_pack                   222  9.7    1.819    2.126    1.822    2.129
 dbcsr_sort_data                    436 11.2    1.827    2.048    1.827    2.048
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.862    1.874
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.850    1.861
 qs_ks_build_kohn_sham_matrix         3  8.3    0.003    0.016    1.850    1.861
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.330000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1775.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               2.801119E+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    0.061    0.173   93.259   93.261
 qs_energies                          1  2.0    0.000    0.002   92.071   92.092
 ls_scf                               1  3.0    0.001    0.005   90.636   90.660
 dbcsr_multiply_generic             111  6.7    0.016    0.016   75.227   75.519
 ls_scf_main                          1  4.0    0.000    0.003   56.579   56.586
 multiply_cannon                    111  7.7    0.033    0.072   51.998   56.356
 multiply_cannon_loop               111  8.7    0.117    0.134   49.198   52.928
 density_matrix_trs4                  2  5.0    0.002    0.004   50.660   50.854
 mp_waitall_1                      7281 11.0   23.661   32.998   23.661   32.998
 ls_scf_init_scf                      1  4.0    0.001    0.003   30.413   30.425
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.014   29.132
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.686   26.701
 multiply_cannon_multrec            888  9.7   12.740   15.271   21.302   24.421
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.953   22.487
 make_m2s                           222  7.7    0.006    0.007   16.564   17.374
 make_images                        222  8.7    1.584    1.866   16.526   17.333
 make_images_data                   222  9.7    0.004    0.004    9.708   10.810
 hybrid_alltoall_any                227 10.6    0.640    2.956    9.190   10.449
 dbcsr_mm_accdrv_process           3754 10.4    0.315    0.495    8.073    9.323
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.640    8.829    7.640    8.829
 mp_sum_l                           887  5.1    5.013    8.758    5.013    8.758
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.647    7.395
 multiply_cannon_sync_h2d           888  9.7    6.030    6.983    6.030    6.983
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.454    6.855
 mp_irecv_dv                       2335 11.1    2.438    6.803    2.438    6.803
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.856    6.768
 arnoldi_extremal                     4  6.8    0.000    0.000    5.058    5.076
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.058    5.076
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.727    4.981
 build_subspace                      16  8.4    0.014    0.020    4.758    4.764
 calculate_norms                   1584  9.8    4.341    4.719    4.341    4.719
 mp_allgather_i34                   111  8.7    0.921    3.863    0.921    3.863
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.429    3.769
 ls_scf_post                          1  4.0    0.001    0.006    3.644    3.663
 dbcsr_matrix_vector_mult_local     304 10.0    3.027    3.612    3.029    3.615
 ls_scf_store_result                  1  5.0    0.000    0.000    3.375    3.456
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.850    2.961
 dbcsr_data_new                    4116  9.9    2.100    2.442    2.100    2.442
 make_images_sizes                  222  9.7    0.000    0.000    1.010    2.149
 mp_alltoall_i44                    222 10.7    1.010    2.149    1.010    2.149
 dbcsr_sort_data                    325 11.1    1.890    2.106    1.890    2.106
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.017    2.028
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.999    2.010
 qs_ks_build_kohn_sham_matrix         3  8.3    0.006    0.032    1.999    2.010
 make_images_pack                   222  9.7    1.622    1.880    1.625    1.883
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.261000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2220.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               3.356037E+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    0.027    0.045   96.786   96.787
 qs_energies                          1  2.0    0.000    0.000   96.179   96.185
 ls_scf                               1  3.0    0.000    0.000   94.512   94.517
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.337   78.566
 ls_scf_main                          1  4.0    0.000    0.000   58.732   58.735
 multiply_cannon                    111  7.7    0.036    0.098   51.399   56.100
 density_matrix_trs4                  2  5.0    0.002    0.003   52.619   52.735
 multiply_cannon_loop               111  8.7    0.152    0.166   46.376   49.837
 ls_scf_init_scf                      1  4.0    0.000    0.001   32.534   32.536
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.326   31.391
 mp_waitall_1                      6369 11.0   22.482   29.240   22.482   29.240
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   28.868   28.880
 multiply_cannon_multrec           1332  9.7   14.146   17.783   22.035   25.601
 make_m2s                           222  7.7    0.007    0.008   21.273   22.709
 make_images                        222  8.7    3.142    3.602   21.222   22.660
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.009   17.326
 make_images_data                   222  9.7    0.004    0.004   11.811   13.617
 hybrid_alltoall_any                227 10.6    0.798    3.801   11.141   12.824
 dbcsr_mm_accdrv_process           3641 10.4    0.293    0.466    7.524    9.053
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.085    8.559    7.085    8.559
 mp_sum_l                           887  5.1    4.083    7.344    4.083    7.344
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.107    6.162
 mp_irecv_dv                       3229 10.9    2.082    6.075    2.082    6.075
 multiply_cannon_sync_h2d          1332  9.7    5.449    5.925    5.449    5.925
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.152    5.718
 arnoldi_extremal                     4  6.8    0.000    0.000    5.185    5.199
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.185    5.199
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.495    5.111
 build_subspace                      16  8.4    0.014    0.021    4.852    4.862
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.546    4.767
 calculate_norms                   2376  9.8    4.186    4.568    4.186    4.568
 mp_allgather_i34                   111  8.7    2.138    4.437    2.138    4.437
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.576    3.876
 dbcsr_matrix_vector_mult_local     304 10.0    3.188    3.693    3.190    3.695
 dbcsr_sort_data                    658 11.4    3.039    3.391    3.039    3.391
 ls_scf_post                          1  4.0    0.000    0.000    3.245    3.252
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.779    3.195
 dbcsr_merge_single_wm              555 10.7    0.531    0.640    2.771    3.188
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.021    3.085
 ls_scf_store_result                  1  5.0    0.000    0.000    3.003    3.047
 dbcsr_data_release               10477 10.7    1.580    2.517    1.580    2.517
 dbcsr_finalize                     304  7.8    0.049    0.061    1.802    1.983
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.787000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2725.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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               4.762755E+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    0.045    0.055   91.623   91.625
 qs_energies                          1  2.0    0.000    0.000   90.891   90.897
 ls_scf                               1  3.0    0.000    0.000   88.923   88.929
 dbcsr_multiply_generic             111  6.7    0.017    0.019   70.408   70.589
 ls_scf_main                          1  4.0    0.000    0.000   56.324   56.325
 multiply_cannon                    111  7.7    0.071    0.111   52.121   55.627
 multiply_cannon_loop               111  8.7    0.088    0.096   49.566   50.796
 density_matrix_trs4                  2  5.0    0.002    0.003   49.297   49.374
 ls_scf_init_scf                      1  4.0    0.000    0.001   29.210   29.211
 mp_waitall_1                      5436 11.0   24.058   28.764   24.058   28.764
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.941   27.983
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.838   25.846
 multiply_cannon_multrec            444  9.7   13.766   16.447   20.817   23.459
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.512   15.176
 make_m2s                           222  7.7    0.005    0.005   13.618   14.550
 make_images                        222  8.7    2.038    2.475   13.550   14.481
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    6.037   13.957
 hybrid_alltoall_any                227 10.6    0.802    3.838    8.105    9.798
 make_images_data                   222  9.7    0.003    0.004    8.326    9.584
 multiply_cannon_sync_h2d           444  9.7    6.712    8.569    6.712    8.569
 dbcsr_mm_accdrv_process           3003 10.4    0.350    0.407    6.750    7.854
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.388    7.458    6.388    7.458
 arnoldi_extremal                     4  6.8    0.000    0.000    5.854    5.862
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.854    5.862
 build_subspace                      16  8.4    0.015    0.019    5.462    5.476
 mp_sum_l                           887  5.1    2.667    4.809    2.667    4.809
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.466    4.724
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.189    4.416
 dbcsr_matrix_vector_mult_local     304 10.0    3.710    4.193    3.713    4.195
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.533    4.005
 mp_irecv_dv                       1241 11.2    1.520    3.977    1.520    3.977
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.861    3.836
 calculate_norms                    792  9.8    3.620    3.809    3.620    3.809
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.566    3.654
 mp_allgather_i34                   111  8.7    1.125    3.596    1.125    3.596
 ls_scf_post                          1  4.0    0.000    0.000    3.389    3.396
 make_images_sizes                  222  9.7    0.000    0.000    0.903    3.386
 mp_alltoall_i44                    222 10.7    0.902    3.385    0.902    3.385
 ls_scf_store_result                  1  5.0    0.000    0.000    3.185    3.216
 dbcsr_data_new                    4608  9.7    1.803    2.290    1.803    2.290
 dbcsr_finalize                     304  7.8    0.062    0.077    2.193    2.274
 dbcsr_merge_all                    275  8.9    0.479    0.530    2.051    2.113
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.040    2.041
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.009    2.009
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.008    2.009
 qs_energies_init_hamiltonians        1  3.0    0.001    0.002    1.952    1.953
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.625000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3746.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_performance_tests/26/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     30.358840E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                339931       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28341.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               8.976101E+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    0.091    0.108  108.199  108.200
 qs_energies                          1  2.0    0.000    0.000  106.657  106.664
 ls_scf                               1  3.0    0.000    0.000  103.650  103.656
 dbcsr_multiply_generic             111  6.7    0.024    0.027   77.327   77.467
 ls_scf_main                          1  4.0    0.000    0.000   63.795   63.796
 density_matrix_trs4                  2  5.0    0.002    0.003   54.758   54.819
 multiply_cannon                    111  7.7    0.180    0.288   51.122   53.535
 multiply_cannon_loop               111  8.7    0.097    0.099   48.022   48.575
 ls_scf_init_scf                      1  4.0    0.000    0.000   36.082   36.083
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   34.527   34.551
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   31.831   31.838
 mp_waitall_1                      4527 11.1   22.228   25.709   22.228   25.709
 make_m2s                           222  7.7    0.005    0.005   22.618   23.816
 make_images                        222  8.7    3.568    3.861   22.511   23.708
 multiply_cannon_multrec            444  9.7   17.804   18.421   22.426   23.061
 hybrid_alltoall_any                227 10.6    1.650    3.605   12.791   15.670
 make_images_data                   222  9.7    0.004    0.004   13.014   15.250
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.622   13.071
 multiply_cannon_sync_h2d           444  9.7    8.782    8.848    8.782    8.848
 arnoldi_extremal                     4  6.8    0.000    0.000    7.390    7.398
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.390    7.398
 build_subspace                      16  8.4    0.026    0.036    6.836    6.849
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.491    5.636
 dbcsr_matrix_vector_mult_local     304 10.0    5.074    5.379    5.076    5.382
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.161    5.250
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.861    5.112
 dbcsr_mm_accdrv_process           1814 10.4    0.219    0.346    4.438    4.559
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.106    4.237    4.106    4.237
 mp_allgather_i34                   111  8.7    1.219    3.923    1.219    3.923
 ls_scf_post                          1  4.0    0.000    0.000    3.773    3.780
 make_images_sizes                  222  9.7    0.000    0.000    1.483    3.615
 mp_alltoall_i44                    222 10.7    1.483    3.614    1.483    3.614
 ls_scf_store_result                  1  5.0    0.000    0.000    3.495    3.532
 calculate_norms                    792  9.8    3.240    3.290    3.240    3.290
 compute_matrix_preconditioner        1  6.0    0.002    0.002    3.258    3.264
 dbcsr_finalize                     304  7.8    0.082    0.089    3.064    3.153
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.976    2.976
 dbcsr_merge_all                    275  8.9    0.882    0.909    2.849    2.933
 dbcsr_complete_redistribute          5  7.6    1.426    1.467    2.726    2.845
 acc_transpose_blocks               444  9.7    0.003    0.003    2.473    2.798
 acc_transpose_blocks_kernels       444 10.7    0.006    0.006    2.390    2.715
 jit_kernel_transpose                 1 13.0    2.384    2.709    2.384    2.709
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.382    2.500
 dbcsr_sort_data                    325 11.1    2.435    2.493    2.435    2.493
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.457    2.459
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.391    2.393
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.391    2.393
 dbcsr_data_new                    6591  9.6    1.816    2.310    1.816    2.310
 dbcsr_new_transposed                 4  7.5    0.241    0.249    2.270    2.284
 dbcsr_frobenius_norm                74  6.6    2.056    2.131    2.191    2.221
 dbcsr_add_d                        103  6.2    0.000    0.000    2.122    2.201
 dbcsr_add_anytype                  103  7.2    0.858    0.890    2.122    2.200
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.200000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7004.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5db040a230440454a8e3bd22f6bdea107af8992_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             593.960960E+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                4801545.
 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    0.035    0.084  222.489  222.491
 qs_mol_dyn_low                       1  2.0    0.004    0.021  221.407  221.442
 qs_forces                            5  3.8    0.005    0.017  221.293  221.293
 qs_energies                          5  4.8    0.003    0.041  218.319  218.369
 scf_env_do_scf                       5  5.8    0.000    0.002  204.593  204.595
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.020  178.321  178.338
 qs_scf_new_mos                     105  7.6    0.000    0.001  139.487  139.686
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  139.486  139.685
 dbcsr_multiply_generic            1445 12.2    0.129    0.137  132.547  132.993
 ot_scf_mini                        105  9.6    0.003    0.004  129.573  129.722
 multiply_cannon                   1445 13.2    0.274    0.287  113.612  115.942
 multiply_cannon_loop              1445 14.2    2.819    2.973  112.015  113.307
 velocity_verlet                      4  3.0    0.001    0.023  106.305  106.306
 ot_mini                            105 10.6    0.001    0.003   60.178   60.281
 multiply_cannon_multrec          69360 15.2   29.690   34.872   39.662   44.599
 mp_waitall_1                    488190 16.1   34.579   43.058   34.579   43.058
 qs_ot_get_p                        112 10.4    0.001    0.001   39.347   39.623
 qs_ot_get_derivative                55 11.6    0.001    0.001   38.503   38.645
 multiply_cannon_metrocomm3       69360 15.2    0.203    0.212   25.755   34.660
 multiply_cannon_sync_h2d         69360 15.2   29.170   33.117   29.170   33.117
 qs_ot_p2m_diag                      40 11.0    0.020    0.030   28.352   28.461
 rebuild_ks_matrix                  110  8.4    0.000    0.000   28.280   28.450
 qs_ks_build_kohn_sham_matrix       110  9.4    0.012    0.023   28.280   28.449
 init_scf_loop                        7  6.6    0.000    0.004   26.243   26.244
 qs_ks_update_qs_env                112  7.6    0.001    0.001   25.955   26.112
 cp_dbcsr_syevd                      40 12.0    0.002    0.004   25.243   25.244
 apply_preconditioner_dbcsr          62 12.6    0.000    0.001   22.978   23.276
 apply_single                        62 13.6    0.000    0.000   22.978   23.276
 prepare_preconditioner               7  7.6    0.000    0.000   21.444   21.480
 make_preconditioner                  7  8.6    0.000    0.002   21.444   21.480
 ot_new_cg_direction                 55 11.6    0.001    0.002   20.973   20.973
 cp_fm_syevd                         40 13.0    0.000    0.001   20.278   20.408
 qs_rho_update_rho_low              110  7.6    0.001    0.001   16.065   16.466
 calculate_rho_elec                 110  8.6    0.030    0.033   16.064   16.465
 cp_fm_redistribute_end              40 14.0    7.813   15.588    7.818   15.589
 cp_fm_syevd_base                    40 14.0    7.766   15.544    7.766   15.544
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.886   15.041
 make_full_inverse_cholesky           7  9.6    0.000    0.001   14.401   14.469
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.331   14.439
 mp_sum_l                          4764 12.2   12.405   13.306   12.405   13.306
 calculate_dm_sparse                110  9.5    0.000    0.001   11.534   11.670
 pw_transfer                       1645 12.4    0.080    0.096   11.222   11.392
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.014   11.083   11.257
 init_scf_run                         5  5.8    0.000    0.001   11.017   11.018
 scf_env_initial_rho_setup            5  6.8    0.001    0.003   11.017   11.018
 density_rs2pw                      110  9.6    0.005    0.006   10.334   10.780
 dbcsr_mm_accdrv_process         154766 15.8    6.209    6.395    9.838   10.632
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.199   10.262
 qs_vxc_create                      110 10.4    0.002    0.004   10.218   10.252
 cp_fm_cholesky_invert                7 10.6   10.182   10.190   10.182   10.190
 fft_wrap_pw1pw2_240                915 15.0    0.839    0.923    9.736    9.917
 check_diag                          80 13.5    8.685    8.936    9.357    9.486
 sum_up_and_integrate                60 10.3    0.001    0.003    8.105    8.120
 integrate_v_rspace                  60 11.3    0.001    0.002    8.087    8.103
 fft3d_pb                           915 16.0    2.405    2.597    7.901    8.066
 transfer_rs2pw                     445 10.6    0.007    0.008    7.193    7.676
 xc_rho_set_and_dset_create         110 12.4    0.076    0.095    7.171    7.416
 acc_transpose_blocks             69360 15.2    0.357    0.372    6.787    7.337
 multiply_cannon_metrocomm1       69360 15.2    0.099    0.104    4.713    7.212
 xc_vxc_pw_create                    60 11.3    0.039    0.050    6.810    6.844
 make_full_single_inverse             7  9.6    0.001    0.002    6.779    6.815
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.002    6.637    6.653
 make_m2s                          2890 13.2    0.078    0.088    6.058    6.633
 make_images                       2890 14.2    0.238    0.258    5.950    6.525
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    6.217    6.279
 calculate_first_density_matrix       1  7.0    0.000    0.002    6.257    6.274
 xc_pw_derive                       510 13.4    0.005    0.007    5.988    6.051
 mp_alltoall_z22v                  2340 17.7    4.881    5.162    4.881    5.162
 mp_waitany                        7680 13.5    4.383    5.015    4.383    5.015
 multiply_cannon_metrocomm4       67915 15.2    0.189    0.208    2.016    4.881
 wfi_extrapolate                      5  7.8    0.000    0.001    4.459    4.459
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=222.491000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: c5db040a230440454a8e3bd22f6bdea107af8992
Summary: empty
Status: OK