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


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 GIT Revision: fdee58b7a5e240d23ead32de5f87cde65b0b6616


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

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

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/01
 job id: 42887413
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/02
 job id: 42887415
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/03
 job id: 42887420
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/04
 job id: 42887424
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/05
 job id: 42887429
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/06
 job id: 42887435
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/07
 job id: 42887437
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/08
 job id: 42887438
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/09
 job id: 42887440
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/10
 job id: 42887443
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/11
 job id: 42887445
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/12
 job id: 42887447
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/13
 job id: 42887449
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/14
 job id: 42887451
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/15
 job id: 42887453
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/16
 job id: 42887455
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/17
 job id: 42887457
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/18
 job id: 42887459
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/19
 job id: 42887461
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/20
 job id: 42887464
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/21
 job id: 42887466
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/22
 job id: 42887468
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/23
 job id: 42887470
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/24
 job id: 42887472
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/25
 job id: 42887475
 --- 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/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/26
 job id: 42887477
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


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


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          344                      9.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.038  135.926  135.927
 farming_run                          1  2.0  135.365  135.366  135.884  135.887
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.456488E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              228                1113141.
 MP_Allreduce          489                2263609.
 MP_Sync                27
 MP_Alltoall            38                9316958.
 MP_SendRecv            30                 829726.
 MP_ISendRecv          135                 235435.
 MP_Wait               281
 MP_comm_split           8
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.026  116.710  116.711
 qs_energies                          1  2.0    0.000    0.000  116.433  116.436
 mp2_main                             1  3.0    0.000    0.001  114.168  114.171
 mp2_gpw_main                         1  4.0    0.019    0.026  113.044  113.047
 mp2_ri_gpw_compute_in                1  5.0    0.171    0.172   93.835   94.330
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   55.410   55.906
 mp2_eri_3c_integrate_gpw           272  7.0    0.155    0.172   41.721   47.153
 get_2c_integrals                     1  6.0    0.000    0.000   37.379   38.253
 integrate_v_rspace                 273  8.0    0.435    0.450   25.095   30.227
 pw_transfer                       6555 10.6    0.373    0.395   27.399   28.379
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.045   26.031   26.898
 grid_integrate_task_list           273  9.0   20.917   26.531   20.917   26.531
 fft_wrap_pw1pw2_100               2178 12.4    1.226    1.445   23.591   24.464
 compute_2c_integrals                 1  7.0    0.002    0.003   19.858   19.859
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.004   18.978   19.518
 mp2_eri_2c_integrate_gpw             1  9.0    2.366    2.436   18.975   19.517
 rpa_ri_compute_en                    1  5.0    0.004    0.027   19.100   19.244
 cp_fm_cholesky_decompose            12  8.2   17.613   18.503   17.613   18.503
 cholesky_decomp                      1  7.0    0.000    0.000   16.367   17.237
 fft3d_s                           5443 13.4   16.149   16.732   16.172   16.752
 ao_to_mo_and_store_B_mult_1        272  7.0   10.855   15.574   10.855   15.574
 calculate_wavefunction             272  8.0    5.428    5.589   12.544   13.131
 rpa_num_int                          1  6.0    0.000    0.000   10.683   10.693
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.640   10.649
 calc_mat_Q                           8  8.0    0.000    0.000    9.354    9.455
 contract_S_to_Q                      8  9.0    0.000    0.000    8.774    8.874
 calc_potential_gpw                 544  9.5    0.006    0.006    8.302    8.698
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.002    8.285    8.634
 potential_pw2rs                    545 10.0    0.107    0.110    7.702    8.504
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.358    8.442
 parallel_gemm_fm_cosma              14 10.1    8.358    8.442    8.358    8.442
 create_integ_mat                     1  6.0    0.014    0.028    7.800    7.810
 collocate_single_gaussian          272 10.0    0.040    0.043    7.501    7.790
 array2fm                             1  7.0    0.000    0.000    6.746    7.246
 pw_scatter_s                      2720 13.7    4.430    4.608    4.430    4.608
 pw_gather_s                       2722 13.2    3.856    4.211    3.856    4.211
 array2fm_buffer_send                 1  8.0    3.004    3.332    3.004    3.332
 pw_poisson_solve                   545 10.5    1.134    1.178    2.209    2.422
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.043792, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2728.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          344                     10.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.031    0.038  397.318  397.319
 farming_run                          1  2.0  396.391  396.414  397.273  397.278
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.226334E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              703                 408373.
 MP_Allreduce         1825                  23678.
 MP_Sync                38
 MP_Alltoall            77
 MP_SendRecv          2171                2843495.
 MP_ISendRecv         1739                 144022.
 MP_Wait              2051
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.032  210.576  210.576
 qs_energies                          1  2.0    0.000    0.000  210.326  210.333
 scf_env_do_scf                       1  3.0    0.000    0.000  107.004  107.004
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  106.094  106.101
 rebuild_ks_matrix                    4  6.0    0.000    0.000  106.092  106.100
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.063  106.092  106.100
 hfx_ks_matrix                        4  8.0    0.001    0.001  105.721  105.724
 integrate_four_center                4  9.0    0.143    0.454  105.720  105.723
 mp2_main                             1  3.0    0.003    0.012  103.037  103.044
 mp2_gpw_main                         1  4.0    0.054    0.142  102.078  102.090
 integrate_four_center_main           4 10.0    0.104    0.509   96.482   99.828
 integrate_four_center_bin          265 11.0   96.379   99.821   96.379   99.821
 init_scf_loop                        1  4.0    0.000    0.000   92.716   92.716
 mp2_ri_gpw_compute_in                1  5.0    0.071    0.083   74.931   75.984
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   54.511   55.567
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.160   41.801   47.349
 integrate_v_rspace                  95  8.0    0.396    0.572   28.148   33.499
 pw_transfer                       2240 10.6    0.145    0.168   29.903   30.338
 ao_to_mo_and_store_B_mult_1         91  7.0   11.020   29.732   11.020   29.732
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.021   28.918   29.360
 grid_integrate_task_list            95  9.0   23.436   28.987   23.436   28.987
 mp2_ri_gpw_compute_en                1  5.0    0.070    0.122   26.914   28.573
 fft_wrap_pw1pw2_100                730 12.4    1.266    1.428   26.641   27.036
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.824    1.879   25.169   25.180
 get_2c_integrals                     1  6.0    0.006    0.018   20.274   20.363
 compute_2c_integrals                 1  7.0    0.010    0.027   19.246   19.263
 compute_2c_integrals_loop_lm         1  8.0    0.008    0.020   18.860   19.132
 mp2_eri_2c_integrate_gpw             1  9.0    1.740    1.853   18.852   19.131
 fft3d_s                           1823 13.4   18.424   18.778   18.437   18.791
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   14.285   14.285
 calculate_wavefunction              91  8.0    2.039    2.072    9.761    9.987
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.557    0.582    8.873    9.445
 potential_pw2rs                    186 10.0    0.034    0.035    8.587    9.092
 local_gemm                         172  8.0    8.316    8.874    8.316    8.874
 mp2_ri_gpw_compute_en_comm          22  7.0    0.498    0.515    8.085    8.680
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.234    8.503
 calc_potential_gpw                 182  9.5    0.002    0.002    7.960    8.185
 collocate_single_gaussian           91 10.0    0.018    0.042    7.870    8.073
 mp_sendrecv_dm3                   2068  8.0    6.126    6.700    6.126    6.700
 mp_sync                             38 10.4    3.934    6.685    3.934    6.685
 mp2_ri_gpw_compute_en_ener         172  7.0    6.341    6.429    6.341    6.429
 pw_gather_s                        912 13.2    4.898    5.355    4.898    5.355
 pw_scatter_s                       910 13.7    3.956    4.282    3.956    4.282
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.073332, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             450.285568E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62385.
 MP_Allreduce        10249                    271.
 MP_Sync               580
 MP_Alltoall          2083
 MP_ISendRecv        45220                   5520.
 MP_Wait             60486
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.032   53.966   53.967
 qs_mol_dyn_low                       1  2.0    0.003    0.003   53.706   53.715
 qs_forces                           11  3.9    0.002    0.003   53.635   53.637
 qs_energies                         11  4.9    0.001    0.004   52.117   52.131
 scf_env_do_scf                      11  5.9    0.000    0.001   45.931   45.931
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.008   43.652   43.653
 dbcsr_multiply_generic            2286 12.5    0.095    0.098   34.475   35.078
 qs_scf_new_mos                     108  7.5    0.000    0.001   33.070   33.387
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   33.069   33.387
 ot_scf_mini                        108  9.5    0.002    0.002   31.391   31.589
 multiply_cannon                   2286 13.5    0.183    0.191   26.267   28.231
 multiply_cannon_loop              2286 14.5    1.506    1.575   25.474   27.397
 velocity_verlet                     10  3.0    0.001    0.001   26.304   26.308
 ot_mini                            108 10.5    0.001    0.001   20.111   20.364
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.012   17.228
 mp_waitall_1                    267858 16.1    9.341   16.373    9.341   16.373
 multiply_cannon_metrocomm3       54864 15.5    0.067    0.074    6.120   13.967
 multiply_cannon_multrec          54864 15.5    4.182    6.470    7.549   10.984
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.281    8.435
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.022    8.280    8.435
 multiply_cannon_sync_h2d         54864 15.5    5.833    7.954    5.833    7.954
 mp_sum_l                          7207 12.9    5.949    7.712    5.949    7.712
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.309    7.451
 qs_ot_get_p                        119 10.4    0.002    0.005    6.640    6.983
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.970    6.102
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.607    6.051
 init_scf_run                        11  5.9    0.000    0.001    4.915    4.915
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    4.915    4.915
 sum_up_and_integrate               119 10.3    0.012    0.014    4.803    4.809
 integrate_v_rspace                 119 11.3    0.002    0.002    4.791    4.798
 dbcsr_mm_accdrv_process          76910 16.1    1.189    1.833    3.291    4.548
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.382    4.490
 calculate_rho_elec                 119  8.7    0.011    0.016    4.381    4.490
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    3.709    3.821
 multiply_cannon_metrocomm1       54864 15.5    0.052    0.057    1.934    3.693
 rs_pw_transfer                     974 11.9    0.011    0.013    3.154    3.268
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.961    3.151
 apply_single                       119 13.6    0.000    0.000    2.961    3.151
 calculate_dm_sparse                119  9.5    0.000    0.000    3.007    3.135
 ot_diis_step                       108 11.5    0.006    0.006    2.783    2.784
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    2.698    2.700
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.691    2.695
 jit_kernel_multiply                 13 15.8    2.039    2.627    2.039    2.627
 density_rs2pw                      119  9.7    0.004    0.004    2.476    2.565
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.435    2.506
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.435    2.436
 cp_fm_redistribute_end              50 14.0    2.204    2.407    2.209    2.408
 cp_fm_diag_elpa_base                50 14.0    0.197    2.366    0.198    2.375
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.345    2.347
 acc_transpose_blocks             54864 15.5    0.228    0.243    1.833    2.287
 init_scf_loop                       11  6.9    0.000    0.002    2.257    2.257
 potential_pw2rs                    119 12.3    0.004    0.004    2.150    2.177
 mp_sum_d                          4125 12.0    1.472    2.174    1.472    2.174
 wfi_extrapolate                     11  7.9    0.001    0.001    2.160    2.160
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.061    2.105
 grid_integrate_task_list           119 12.3    2.011    2.101    2.011    2.101
 pw_transfer                       1439 11.6    0.051    0.057    1.939    2.033
 make_m2s                          4572 13.5    0.054    0.056    1.952    2.016
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.864    1.961
 make_images                       4572 14.5    0.133    0.139    1.868    1.930
 fft3d_ps                          1201 14.6    0.365    0.473    1.645    1.737
 mp_alltoall_d11v                  2130 13.8    1.445    1.591    1.445    1.591
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.500    1.534
 fft_wrap_pw1pw2_140                487 13.2    0.078    0.092    1.437    1.532
 mp_waitany                       12084 13.8    1.299    1.461    1.299    1.461
 grid_collocate_task_list           119  9.7    1.286    1.366    1.286    1.366
 dbcsr_dot_sd                      1205 11.9    0.047    0.057    0.848    1.242
 acc_transpose_blocks_kernels     54864 16.5    0.250    0.378    0.850    1.153
 prepare_preconditioner              11  7.9    0.000    0.000    1.102    1.131
 make_preconditioner                 11  8.9    0.000    0.001    1.102    1.131
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.043    1.080
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.967000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.545455, yerr=0.782030
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             489.545728E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62664.
 MP_Allreduce        10226                    305.
 MP_Sync               104
 MP_Alltoall          2060                1032117.
 MP_ISendRecv        33558                  37093.
 MP_Wait             40318
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.033    0.080   41.161   41.163
 qs_mol_dyn_low                       1  2.0    0.003    0.006   40.843   40.851
 qs_forces                           11  3.9    0.002    0.002   40.777   40.779
 qs_energies                         11  4.9    0.006    0.008   39.010   39.015
 scf_env_do_scf                      11  5.9    0.001    0.002   33.568   33.569
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   30.816   30.818
 dbcsr_multiply_generic            2286 12.5    0.101    0.104   22.321   22.716
 qs_scf_new_mos                     108  7.5    0.001    0.001   21.188   21.428
 qs_scf_loop_do_ot                  108  8.5    0.001    0.002   21.188   21.427
 ot_scf_mini                        108  9.5    0.003    0.003   20.245   20.414
 velocity_verlet                     10  3.0    0.001    0.002   19.613   19.614
 multiply_cannon                   2286 13.5    0.209    0.219   16.707   18.336
 multiply_cannon_loop              2286 14.5    0.905    0.980   15.412   17.047
 ot_mini                            108 10.5    0.001    0.001   12.542   12.777
 mp_waitall_1                    217478 16.2    6.816   11.947    6.816   11.947
 qs_ot_get_derivative               108 11.5    0.001    0.001   10.020   10.192
 multiply_cannon_metrocomm3       27432 15.5    0.068    0.070    4.352    9.961
 multiply_cannon_multrec          27432 15.5    1.952    4.517    5.862    8.873
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.551    7.696
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.015    7.551    7.696
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.652    6.783
 dbcsr_mm_accdrv_process          47894 16.0    3.008    5.177    3.841    5.680
 qs_ot_get_p                        119 10.4    0.001    0.002    4.691    4.920
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.900    4.739
 sum_up_and_integrate               119 10.3    0.024    0.027    4.542    4.549
 integrate_v_rspace                 119 11.3    0.002    0.002    4.517    4.526
 mp_sum_l                          7207 12.9    2.301    4.224    2.301    4.224
 init_scf_run                        11  5.9    0.000    0.001    4.153    4.153
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    4.152    4.153
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.077    4.153
 apply_single                       119 13.6    0.000    0.000    3.077    4.153
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.976    4.018
 calculate_rho_elec                 119  8.7    0.021    0.024    3.975    4.018
 make_m2s                          4572 13.5    0.053    0.055    2.877    3.140
 rs_pw_transfer                     974 11.9    0.009    0.010    3.060    3.128
 make_images                       4572 14.5    0.199    0.234    2.787    3.048
 qs_ot_p2m_diag                      50 11.0    0.008    0.012    2.999    3.020
 multiply_cannon_sync_h2d         27432 15.5    2.143    2.793    2.143    2.793
 init_scf_loop                       11  6.9    0.001    0.003    2.714    2.718
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.530    2.531
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.472    2.475
 ot_diis_step                       108 11.5    0.011    0.011    2.465    2.466
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.345    2.437
 density_rs2pw                      119  9.7    0.004    0.004    2.324    2.397
 potential_pw2rs                    119 12.3    0.006    0.006    2.250    2.263
 calculate_dm_sparse                119  9.5    0.000    0.000    2.120    2.200
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.099    2.101
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.057    2.059
 cp_fm_redistribute_end              50 14.0    1.680    2.015    1.686    2.018
 pw_transfer                       1439 11.6    0.063    0.066    1.970    2.001
 cp_fm_diag_elpa_base                50 14.0    0.321    1.946    0.329    1.977
 grid_integrate_task_list           119 12.3    1.833    1.957    1.833    1.957
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.880    1.913
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.799    1.840
 jit_kernel_multiply                  9 16.1    0.781    1.764    0.781    1.764
 prepare_preconditioner              11  7.9    0.000    0.000    1.726    1.751
 make_preconditioner                 11  8.9    0.000    0.002    1.726    1.751
 make_images_data                  4572 15.5    0.045    0.052    1.236    1.728
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.630    1.685
 fft3d_ps                          1201 14.6    0.498    0.554    1.589    1.620
 wfi_extrapolate                     11  7.9    0.001    0.001    1.620    1.620
 hybrid_alltoall_any               4725 16.4    0.051    0.112    1.093    1.604
 acc_transpose_blocks             27432 15.5    0.107    0.111    1.260    1.578
 mp_alltoall_d11v                  2130 13.8    1.446    1.548    1.446    1.548
 mp_allgather_i34                  2286 14.5    0.735    1.521    0.735    1.521
 fft_wrap_pw1pw2_140                487 13.2    0.075    0.082    1.307    1.339
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.311    1.320
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.272    1.313
 grid_collocate_task_list           119  9.7    1.242    1.302    1.242    1.302
 mp_sum_d                          4125 12.0    0.680    1.140    0.680    1.140
 make_images_sizes                 4572 15.5    0.005    0.005    0.826    1.108
 mp_alltoall_i44                   4572 16.5    0.821    1.103    0.821    1.103
 acc_transpose_blocks_kernels     27432 16.5    0.179    0.268    0.733    0.976
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.960    0.973
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.970    0.973
 rs_pw_transfer_PW2RS_50            119 14.3    0.588    0.607    0.863    0.894
 dbcsr_complete_redistribute        329 12.2    0.082    0.106    0.793    0.862
 mp_alltoall_z22v                  1201 16.6    0.788    0.861    0.788    0.861
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.163000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.000000, yerr=1.858641
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             522.203136E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62660.
 MP_Allreduce        10225                    303.
 MP_Sync               104
 MP_Alltoall          1821                1607811.
 MP_ISendRecv        22134                  57667.
 MP_Wait             33054
 MP_comm_split          50
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.038    0.058   33.521   33.523
 qs_mol_dyn_low                       1  2.0    0.003    0.004   33.193   33.201
 qs_forces                           11  3.9    0.001    0.002   33.133   33.135
 qs_energies                         11  4.9    0.009    0.037   31.513   31.521
 scf_env_do_scf                      11  5.9    0.001    0.002   26.479   26.479
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   23.725   23.726
 dbcsr_multiply_generic            2286 12.5    0.094    0.097   16.962   17.075
 velocity_verlet                     10  3.0    0.001    0.001   15.992   15.994
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.400   15.422
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.399   15.421
 ot_scf_mini                        108  9.5    0.002    0.003   14.656   14.670
 multiply_cannon                   2286 13.5    0.197    0.203   13.278   14.123
 multiply_cannon_loop              2286 14.5    0.641    0.667   12.385   13.330
 ot_mini                            108 10.5    0.001    0.001    9.110    9.123
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.556    7.575
 multiply_cannon_multrec          18288 15.5    1.914    2.946    6.726    7.102
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.552    6.566
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.016    6.551    6.565
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.799    5.813
 dbcsr_mm_accdrv_process          38222 16.0    4.105    5.504    4.729    5.640
 mp_waitall_1                    169478 16.3    3.333    4.540    3.333    4.540
 sum_up_and_integrate               119 10.3    0.030    0.031    4.133    4.138
 integrate_v_rspace                 119 11.3    0.002    0.003    4.103    4.111
 init_scf_run                        11  5.9    0.000    0.001    3.697    3.699
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.697    3.699
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.445    3.462
 calculate_rho_elec                 119  8.7    0.030    0.031    3.444    3.461
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.813    3.438
 qs_ot_get_p                        119 10.4    0.001    0.002    3.285    3.312
 init_scf_loop                       11  6.9    0.001    0.003    2.731    2.731
 rs_pw_transfer                     974 11.9    0.009    0.010    2.540    2.643
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.380    2.384
 multiply_cannon_metrocomm3       18288 15.5    0.044    0.046    1.441    2.378
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.063    2.370
 apply_single                       119 13.6    0.000    0.000    2.062    2.369
 make_m2s                          4572 13.5    0.045    0.046    2.027    2.177
 density_rs2pw                      119  9.7    0.004    0.004    2.018    2.125
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.098    2.108
 make_images                       4572 14.5    0.190    0.201    1.941    2.090
 potential_pw2rs                    119 12.3    0.007    0.008    1.914    1.919
 prepare_preconditioner              11  7.9    0.000    0.000    1.901    1.903
 make_preconditioner                 11  8.9    0.000    0.001    1.901    1.903
 calculate_dm_sparse                119  9.5    0.000    0.000    1.889    1.901
 grid_integrate_task_list           119 12.3    1.790    1.898    1.790    1.898
 jit_kernel_multiply                 10 16.3    0.573    1.874    0.573    1.874
 pw_transfer                       1439 11.6    0.063    0.067    1.847    1.859
 make_full_inverse_cholesky          11  9.9    0.000    0.001    1.752    1.832
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.812    1.813
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.787    1.788
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.757    1.770
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.684    1.694
 multiply_cannon_sync_h2d         18288 15.5    1.386    1.656    1.386    1.656
 mp_sum_l                          7207 12.9    1.278    1.628    1.278    1.628
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.605    1.617
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.535    1.536
 ot_diis_step                       108 11.5    0.011    0.011    1.525    1.525
 cp_fm_redistribute_end              50 14.0    1.137    1.511    1.138    1.512
 cp_fm_diag_elpa_base                50 14.0    0.357    1.446    0.371    1.483
 fft3d_ps                          1201 14.6    0.508    0.526    1.443    1.454
 acc_transpose_blocks             18288 15.5    0.074    0.075    1.345    1.370
 fft_wrap_pw1pw2_140                487 13.2    0.086    0.089    1.309    1.324
 grid_collocate_task_list           119  9.7    1.205    1.320    1.205    1.320
 wfi_extrapolate                     11  7.9    0.001    0.001    1.258    1.258
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.244    1.251
 make_images_data                  4572 15.5    0.046    0.050    0.885    1.059
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.011    1.014
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.936    0.962
 hybrid_alltoall_any               4725 16.4    0.055    0.113    0.755    0.952
 acc_transpose_blocks_kernels     18288 16.5    0.208    0.217    0.909    0.924
 mp_alltoall_d11v                  2130 13.8    0.782    0.920    0.782    0.920
 cp_fm_cholesky_invert               11 10.9    0.833    0.837    0.833    0.837
 mp_alltoall_z22v                  1201 16.6    0.753    0.828    0.753    0.828
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.826    0.827
 mp_allgather_i34                  2286 14.5    0.353    0.755    0.353    0.755
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.667    0.728
 jit_kernel_transpose                 5 15.6    0.701    0.713    0.701    0.713
 mp_waitany                        9880 13.7    0.546    0.687    0.546    0.687
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.523000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.727273, yerr=2.631657
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             546.152448E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62659.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                2412273.
 MP_ISendRecv        16422                  74133.
 MP_Wait             24482
 MP_comm_split          50
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.030   37.603   37.604
 qs_mol_dyn_low                       1  2.0    0.003    0.004   37.347   37.355
 qs_forces                           11  3.9    0.002    0.002   37.287   37.288
 qs_energies                         11  4.9    0.001    0.001   35.541   35.547
 scf_env_do_scf                      11  5.9    0.000    0.001   30.034   30.035
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   26.255   26.256
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   19.068   19.248
 velocity_verlet                     10  3.0    0.001    0.001   18.949   18.951
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.381   17.443
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.380   17.443
 ot_scf_mini                        108  9.5    0.002    0.003   16.415   16.470
 multiply_cannon                   2286 13.5    0.233    0.262   14.827   15.412
 multiply_cannon_loop              2286 14.5    0.944    0.975   13.731   14.108
 ot_mini                            108 10.5    0.001    0.001   10.077   10.137
 multiply_cannon_multrec          27432 15.5    2.346    3.008    8.640    8.990
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.221    8.277
 dbcsr_mm_accdrv_process          47916 15.9    5.370    6.823    6.201    7.461
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.898    6.948
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.897    6.947
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.142    6.186
 init_scf_run                        11  5.9    0.000    0.001    4.142    4.142
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    4.142    4.142
 sum_up_and_integrate               119 10.3    0.035    0.037    4.116    4.124
 integrate_v_rspace                 119 11.3    0.002    0.003    4.081    4.089
 init_scf_loop                       11  6.9    0.000    0.000    3.747    3.747
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.697    3.732
 calculate_rho_elec                 119  8.7    0.040    0.046    3.696    3.732
 qs_ot_get_p                        119 10.4    0.001    0.001    3.619    3.691
 mp_waitall_1                    145218 16.4    2.934    3.495    2.934    3.495
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.893    3.362
 prepare_preconditioner              11  7.9    0.000    0.000    2.854    2.863
 make_preconditioner                 11  8.9    0.000    0.000    2.854    2.863
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.437    2.776
 make_m2s                          4572 13.5    0.055    0.057    2.599    2.702
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.617    2.618
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.145    2.608
 apply_single                       119 13.6    0.000    0.000    2.145    2.608
 rs_pw_transfer                     974 11.9    0.008    0.009    2.502    2.605
 make_images                       4572 14.5    0.271    0.331    2.489    2.588
 density_rs2pw                      119  9.7    0.004    0.004    2.151    2.244
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.160    2.192
 calculate_dm_sparse                119  9.5    0.000    0.000    2.123    2.182
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.113    2.125
 pw_transfer                       1439 11.6    0.063    0.067    1.986    2.018
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.896    1.931
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.918    1.919
 grid_integrate_task_list           119 12.3    1.835    1.911    1.835    1.911
 potential_pw2rs                    119 12.3    0.008    0.009    1.863    1.869
 mp_sum_l                          7207 12.9    1.217    1.823    1.217    1.823
 ot_diis_step                       108 11.5    0.012    0.012    1.815    1.815
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.762    1.762
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.705    1.717
 fft3d_ps                          1201 14.6    0.538    0.590    1.578    1.604
 acc_transpose_blocks             27432 15.5    0.109    0.111    1.550    1.578
 jit_kernel_multiply                  8 15.7    0.771    1.553    0.771    1.553
 fft_wrap_pw1pw2_140                487 13.2    0.083    0.092    1.483    1.521
 wfi_extrapolate                     11  7.9    0.001    0.001    1.467    1.467
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.414    1.416
 cp_fm_redistribute_end              50 14.0    0.922    1.371    0.924    1.373
 cp_fm_diag_elpa_base                50 14.0    0.424    1.293    0.444    1.334
 grid_collocate_task_list           119  9.7    1.219    1.334    1.219    1.334
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.290    1.300
 dbcsr_complete_redistribute        329 12.2    0.119    0.147    0.972    1.257
 multiply_cannon_metrocomm3       27432 15.5    0.038    0.039    0.871    1.256
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.177    1.195
 make_images_data                  4572 15.5    0.045    0.049    1.056    1.160
 cp_fm_upper_to_full                 72 13.5    0.829    1.151    0.829    1.151
 mp_alltoall_d11v                  2130 13.8    0.958    1.098    0.958    1.098
 hybrid_alltoall_any               4725 16.4    0.062    0.152    0.912    1.086
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    1.079    1.080
 multiply_cannon_sync_h2d         27432 15.5    0.988    1.032    0.988    1.032
 acc_transpose_blocks_kernels     27432 16.5    0.265    0.272    0.932    0.957
 mp_alltoall_z22v                  1201 16.6    0.923    0.952    0.923    0.952
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.670    0.948
 cp_fm_cholesky_invert               11 10.9    0.913    0.917    0.913    0.917
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.793    0.867
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.849    0.854
 multiply_cannon_metrocomm1       27432 15.5    0.033    0.034    0.227    0.833
 mp_alltoall_i22                    627 13.8    0.465    0.763    0.465    0.763
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.604000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=517.454545, yerr=3.576785
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/07/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    117.977176E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1384136       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     106.2
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             613.044224E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62658.
 MP_Allreduce        10224                    344.
 MP_Sync               104
 MP_Alltoall          1582                3682667.
 MP_ISendRecv        10710                  94533.
 MP_Wait             16690
 MP_comm_split          50
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.031   29.429   29.430
 qs_mol_dyn_low                       1  2.0    0.003    0.003   29.241   29.249
 qs_forces                           11  3.9    0.001    0.002   29.175   29.176
 qs_energies                         11  4.9    0.001    0.001   27.438   27.442
 scf_env_do_scf                      11  5.9    0.000    0.001   22.565   22.565
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   19.738   19.739
 velocity_verlet                     10  3.0    0.001    0.001   15.260   15.263
 dbcsr_multiply_generic            2286 12.5    0.093    0.096   12.751   12.831
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.782   11.816
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.782   11.815
 ot_scf_mini                        108  9.5    0.002    0.002   11.075   11.104
 multiply_cannon                   2286 13.5    0.231    0.241    9.819   10.291
 multiply_cannon_loop              2286 14.5    0.334    0.347    8.842    9.045
 ot_mini                            108 10.5    0.001    0.001    6.133    6.163
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.084    6.108
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.083    6.108
 multiply_cannon_multrec           9144 15.5    1.658    1.902    5.823    6.071
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.429    5.451
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.788    4.818
 dbcsr_mm_accdrv_process          12550 15.8    3.188    4.084    4.062    4.141
 sum_up_and_integrate               119 10.3    0.037    0.041    3.783    3.787
 integrate_v_rspace                 119 11.3    0.002    0.003    3.745    3.750
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.400    3.409
 calculate_rho_elec                 119  8.7    0.059    0.061    3.400    3.409
 init_scf_run                        11  5.9    0.000    0.001    3.401    3.402
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    3.401    3.401
 qs_ot_get_p                        119 10.4    0.001    0.001    3.068    3.106
 init_scf_loop                       11  6.9    0.000    0.000    2.799    2.800
 mp_waitall_1                    121218 16.5    2.230    2.745    2.230    2.745
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.162    2.162
 make_m2s                          4572 13.5    0.035    0.036    2.023    2.148
 make_images                       4572 14.5    0.267    0.302    1.932    2.056
 rs_pw_transfer                     974 11.9    0.008    0.008    1.960    2.051
 prepare_preconditioner              11  7.9    0.000    0.000    2.026    2.031
 make_preconditioner                 11  8.9    0.000    0.000    2.026    2.031
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.998    2.000
 density_rs2pw                      119  9.7    0.003    0.004    1.848    1.934
 grid_integrate_task_list           119 12.3    1.842    1.930    1.842    1.930
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.898    1.928
 pw_transfer                       1439 11.6    0.063    0.066    1.875    1.884
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.784    1.794
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.779    1.780
 calculate_dm_sparse                119  9.5    0.000    0.000    1.740    1.758
 jit_kernel_multiply                 10 15.7    0.837    1.745    0.837    1.745
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.697    1.728
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.649    1.650
 potential_pw2rs                    119 12.3    0.010    0.010    1.542    1.550
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.471    1.473
 fft3d_ps                          1201 14.6    0.543    0.556    1.452    1.462
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.450    1.460
 cp_fm_redistribute_end              50 14.0    0.729    1.441    0.730    1.442
 cp_fm_diag_elpa_base                50 14.0    0.663    1.361    0.708    1.417
 fft_wrap_pw1pw2_140                487 13.2    0.082    0.087    1.402    1.413
 grid_collocate_task_list           119  9.7    1.276    1.359    1.276    1.359
 ot_diis_step                       108 11.5    0.012    0.013    1.328    1.328
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.255    1.269
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.200    1.237
 apply_single                       119 13.6    0.000    0.000    1.200    1.236
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    1.225    1.226
 wfi_extrapolate                     11  7.9    0.001    0.001    1.192    1.192
 make_images_data                  4572 15.5    0.039    0.042    0.974    1.181
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.136    1.140
 hybrid_alltoall_any               4725 16.4    0.062    0.176    0.878    1.108
 cp_fm_cholesky_invert               11 10.9    1.059    1.063    1.059    1.063
 acc_transpose_blocks              9144 15.5    0.038    0.039    0.962    0.973
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.866    0.922
 mp_alltoall_d11v                  2130 13.8    0.835    0.916    0.835    0.916
 mp_alltoall_z22v                  1201 16.6    0.782    0.817    0.782    0.817
 mp_allgather_i34                  2286 14.5    0.309    0.807    0.309    0.807
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.781    0.789
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.780    0.782
 multiply_cannon_sync_h2d          9144 15.5    0.717    0.782    0.717    0.782
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.019    0.341    0.765
 acc_transpose_blocks_kernels      9144 16.5    0.116    0.118    0.723    0.734
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.680    0.730
 dbcsr_complete_redistribute        329 12.2    0.163    0.173    0.650    0.684
 mp_sum_l                          7207 12.9    0.483    0.649    0.483    0.649
 jit_kernel_transpose                 5 15.6    0.607    0.619    0.607    0.619
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.430000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.272727, yerr=5.010732
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             734.466048E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63729.
 MP_Allreduce        10074                    433.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_ISendRecv         4998                 189067.
 MP_Wait              8898
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.036   42.552   42.552
 qs_mol_dyn_low                       1  2.0    0.003    0.004   42.328   42.335
 qs_forces                           11  3.9    0.002    0.002   42.267   42.269
 qs_energies                         11  4.9    0.001    0.001   40.270   40.274
 scf_env_do_scf                      11  5.9    0.000    0.001   34.328   34.329
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   26.085   26.087
 velocity_verlet                     10  3.0    0.001    0.001   23.898   23.903
 dbcsr_multiply_generic            2286 12.5    0.100    0.101   18.130   18.334
 qs_scf_new_mos                     108  7.5    0.001    0.001   16.810   16.907
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   16.810   16.907
 ot_scf_mini                        108  9.5    0.002    0.002   15.692   15.794
 multiply_cannon                   2286 13.5    0.309    0.316   13.922   14.907
 multiply_cannon_loop              2286 14.5    0.345    0.350   12.596   13.533
 ot_mini                            108 10.5    0.001    0.001    9.175    9.298
 multiply_cannon_multrec           9144 15.5    3.404    4.825    8.527    8.627
 init_scf_loop                       11  6.9    0.000    0.000    8.212    8.216
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.123    7.275
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.122    7.274
 prepare_preconditioner              11  7.9    0.000    0.000    7.241    7.256
 make_preconditioner                 11  8.9    0.000    0.000    7.241    7.256
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.064    7.165
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.730    7.131
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.436    6.574
 dbcsr_mm_accdrv_process          12550 15.8    4.131    5.602    4.999    6.343
 cp_fm_upper_to_full                 72 14.2    3.218    4.675    3.218    4.675
 mp_waitall_1                     97218 16.6    3.009    4.056    3.009    4.056
 init_scf_run                        11  5.9    0.000    0.001    3.909    3.909
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    3.908    3.909
 sum_up_and_integrate               119 10.3    0.064    0.066    3.886    3.892
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.856    3.861
 calculate_rho_elec                 119  8.7    0.118    0.121    3.855    3.860
 qs_ot_get_p                        119 10.4    0.001    0.001    3.689    3.832
 integrate_v_rspace                 119 11.3    0.003    0.003    3.821    3.829
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.589    2.998
 dbcsr_complete_redistribute        329 12.2    0.287    0.291    2.120    2.984
 make_m2s                          4572 13.5    0.038    0.038    2.506    2.715
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.772    2.622
 make_images                       4572 14.5    0.351    0.384    2.384    2.592
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.228    2.495
 apply_single                       119 13.6    0.000    0.000    2.228    2.495
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    1.510    2.459
 mp_alltoall_i22                    627 13.8    1.561    2.438    1.561    2.438
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.392    2.393
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.506    2.349
 qs_ot_p2m_diag                      50 11.0    0.043    0.043    2.298    2.299
 calculate_dm_sparse                119  9.5    0.000    0.000    2.188    2.205
 pw_transfer                       1439 11.6    0.066    0.067    2.181    2.189
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.153    2.154
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.085    2.093
 grid_integrate_task_list           119 12.3    2.052    2.084    2.052    2.084
 ot_diis_step                       108 11.5    0.014    0.014    2.078    2.079
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.004    2.005
 density_rs2pw                      119  9.7    0.004    0.004    1.915    1.937
 mp_sum_l                          7207 12.9    1.161    1.913    1.161    1.913
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.811    1.863
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.800    1.821
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    1.752    1.754
 fft3d_ps                          1201 14.6    0.568    0.578    1.720    1.726
 fft_wrap_pw1pw2_140                487 13.2    0.087    0.089    1.706    1.715
 cp_fm_cholesky_invert               11 10.9    1.671    1.674    1.671    1.674
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.658    1.658
 cp_fm_diag_elpa_base                50 14.0    1.509    1.563    1.656    1.656
 rs_pw_transfer                     974 11.9    0.009    0.009    1.537    1.576
 grid_collocate_task_list           119  9.7    1.484    1.516    1.484    1.516
 hybrid_alltoall_any               4725 16.4    0.088    0.148    1.226    1.491
 make_images_data                  4572 15.5    0.043    0.046    1.214    1.474
 wfi_extrapolate                     11  7.9    0.001    0.001    1.456    1.457
 potential_pw2rs                    119 12.3    0.014    0.015    1.348    1.352
 mp_alltoall_d11v                  2130 13.8    1.252    1.272    1.252    1.272
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.222    1.229
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.186    1.209
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.091    1.104
 acc_transpose_blocks              9144 15.5    0.037    0.038    1.003    1.070
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.985    1.052
 multiply_cannon_sync_h2d          9144 15.5    1.046    1.048    1.046    1.048
 mp_alltoall_z22v                  1201 16.6    1.017    1.039    1.017    1.039
 jit_kernel_multiply                  6 15.7    0.841    1.015    0.841    1.015
 qs_create_task_list                 11  7.9    0.001    0.001    0.943    0.954
 generate_qs_task_list               11  8.9    0.375    0.394    0.942    0.953
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.900    0.914
 copy_dbcsr_to_fm                   153 11.3    0.002    0.003    0.825    0.868
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.552000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=693.454545, yerr=9.829118
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             503.181312E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65372.
 MP_Allreduce         9840                    486.
 MP_Sync               100
 MP_Alltoall          1938                 913225.
 MP_ISendRecv        41800                   9096.
 MP_Wait             58168
 MP_comm_split          48
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.141   83.700   83.701
 qs_mol_dyn_low                       1  2.0    0.004    0.012   83.283   83.295
 qs_forces                           11  3.9    0.005    0.026   83.160   83.171
 qs_energies                         11  4.9    0.003    0.018   80.290   80.317
 scf_env_do_scf                      11  5.9    0.001    0.002   71.272   71.275
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   65.485   65.487
 dbcsr_multiply_generic            2055 12.4    0.107    0.111   52.510   52.788
 qs_scf_new_mos                      99  7.5    0.000    0.001   48.532   48.649
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   48.532   48.649
 ot_scf_mini                         99  9.5    0.002    0.003   46.121   46.207
 multiply_cannon                   2055 13.4    0.178    0.187   42.781   43.824
 multiply_cannon_loop              2055 14.4    1.564    1.606   41.795   42.880
 velocity_verlet                     10  3.0    0.003    0.019   42.421   42.422
 ot_mini                             99 10.5    0.001    0.003   27.957   28.041
 qs_ot_get_derivative                99 11.5    0.001    0.009   21.051   21.165
 multiply_cannon_multrec          49320 15.4   12.041   12.789   17.094   17.871
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.467   14.614
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.019   14.466   14.613
 mp_waitall_1                    241148 16.1   12.057   12.919   12.057   12.919
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.702   12.822
 multiply_cannon_sync_h2d         49320 15.4    9.917   10.454    9.917   10.454
 qs_ot_get_p                        110 10.4    0.001    0.001    9.574    9.664
 multiply_cannon_metrocomm3       49320 15.4    0.079    0.083    7.089    8.477
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.154    7.701
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.151    7.683
 apply_single                       110 13.6    0.000    0.001    7.151    7.683
 sum_up_and_integrate               110 10.3    0.037    0.047    7.061    7.078
 integrate_v_rspace                 110 11.3    0.003    0.015    7.024    7.051
 init_scf_run                        11  5.9    0.000    0.001    6.955    6.955
 scf_env_initial_rho_setup           11  6.9    0.000    0.003    6.954    6.955
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.839    6.881
 ot_diis_step                        99 11.5    0.006    0.008    6.570    6.571
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.229    6.374
 calculate_rho_elec                 110  8.6    0.020    0.024    6.228    6.373
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.120    6.160
 mp_sum_l                          6514 12.8    5.378    6.128    5.378    6.128
 init_scf_loop                       11  6.9    0.001    0.003    5.756    5.766
 dbcsr_mm_accdrv_process          87628 16.1    2.101    2.188    4.932    5.194
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.078    5.079
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.583    4.584
 cp_fm_redistribute_end              48 14.0    3.986    4.555    3.989    4.556
 cp_fm_diag_elpa_base                48 14.0    0.561    4.495    0.565    4.519
 make_m2s                          4110 13.4    0.061    0.066    3.972    4.073
 rs_pw_transfer                     902 11.9    0.011    0.013    3.818    4.001
 wfi_extrapolate                     11  7.9    0.001    0.003    3.993    3.993
 make_images                       4110 14.4    0.177    0.190    3.875    3.979
 calculate_dm_sparse                110  9.5    0.000    0.001    3.778    3.905
 multiply_cannon_metrocomm1       49320 15.4    0.059    0.062    2.779    3.853
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.635    3.640
 prepare_preconditioner              11  7.9    0.000    0.000    3.501    3.522
 make_preconditioner                 11  8.9    0.000    0.002    3.501    3.522
 density_rs2pw                      110  9.6    0.004    0.004    3.312    3.480
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.422    3.476
 grid_integrate_task_list           110 12.3    3.255    3.392    3.255    3.392
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.310    3.344
 make_full_inverse_cholesky          11  9.9    0.000    0.001    3.286    3.329
 pw_transfer                       1331 11.6    0.054    0.065    2.904    2.974
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.817    2.890
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.870    2.882
 potential_pw2rs                    110 12.3    0.006    0.007    2.658    2.698
 jit_kernel_multiply                 13 15.9    2.547    2.568    2.547    2.568
 mp_alltoall_d11v                  2046 13.8    2.109    2.447    2.109    2.447
 fft_wrap_pw1pw2_140                451 13.1    0.169    0.189    2.349    2.426
 fft3d_ps                          1111 14.6    0.753    0.840    2.354    2.417
 acc_transpose_blocks             49320 15.4    0.221    0.230    2.278    2.351
 mp_sum_d                          3879 11.9    1.691    2.251    1.691    2.251
 grid_collocate_task_list           110  9.6    2.086    2.202    2.086    2.202
 mp_waitany                       14300 13.8    1.849    2.104    1.849    2.104
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.908    1.933
 make_images_data                  4110 15.4    0.043    0.046    1.800    1.925
 cp_fm_cholesky_invert               11 10.9    1.886    1.890    1.886    1.890
 hybrid_alltoall_any               4261 16.3    0.082    0.482    1.550    1.828
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.642    1.677
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.701000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.984810
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             587.874304E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65587.
 MP_Allreduce         9839                    562.
 MP_Sync               100
 MP_Alltoall          1717                3531366.
 MP_ISendRecv        20680                  26400.
 MP_Wait             32692
 MP_comm_split          48
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.064    0.136   70.697   70.698
 qs_mol_dyn_low                       1  2.0    0.003    0.004   70.187   70.198
 qs_forces                           11  3.9    0.002    0.002   70.121   70.122
 qs_energies                         11  4.9    0.015    0.045   66.702   66.707
 scf_env_do_scf                      11  5.9    0.001    0.002   57.106   57.110
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.008   49.243   49.245
 dbcsr_multiply_generic            2055 12.4    0.115    0.122   38.605   38.818
 velocity_verlet                     10  3.0    0.001    0.001   36.464   36.465
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.202   33.335
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.202   33.335
 multiply_cannon                   2055 13.4    0.224    0.246   31.645   32.693
 ot_scf_mini                         99  9.5    0.003    0.004   31.529   31.643
 multiply_cannon_loop              2055 14.4    0.931    0.952   30.290   31.222
 ot_mini                             99 10.5    0.001    0.001   18.624   18.758
 multiply_cannon_multrec          24660 15.4    7.615    9.386   14.068   15.704
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.819   13.958
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.019   13.818   13.958
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.721   12.838
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.089   12.221
 mp_waitall_1                    186928 16.3    8.244   10.729    8.244   10.729
 multiply_cannon_sync_h2d         24660 15.4    7.024    8.176    7.024    8.176
 multiply_cannon_metrocomm3       24660 15.4    0.069    0.071    5.344    7.843
 init_scf_loop                       11  6.9    0.001    0.003    7.825    7.829
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.587    7.289
 apply_single                       110 13.6    0.000    0.001    6.587    7.289
 init_scf_run                        11  5.9    0.000    0.001    7.077    7.083
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    7.077    7.083
 sum_up_and_integrate               110 10.3    0.053    0.060    6.671    6.709
 integrate_v_rspace                 110 11.3    0.002    0.002    6.618    6.657
 dbcsr_mm_accdrv_process          52282 16.1    4.872    5.723    6.295    6.566
 qs_ot_get_p                        110 10.4    0.001    0.001    6.247    6.400
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.894    5.905
 calculate_rho_elec                 110  8.6    0.039    0.047    5.893    5.904
 ot_diis_step                        99 11.5    0.010    0.010    5.834    5.834
 prepare_preconditioner              11  7.9    0.000    0.000    5.777    5.793
 make_preconditioner                 11  8.9    0.001    0.002    5.777    5.793
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.805    5.521
 make_full_inverse_cholesky          11  9.9    0.000    0.001    5.359    5.518
 make_m2s                          4110 13.4    0.058    0.063    4.378    4.832
 make_images                       4110 14.4    0.396    0.442    4.267    4.717
 qs_ot_p2m_diag                      48 11.0    0.028    0.044    4.229    4.256
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.748    3.748
 pw_transfer                       1331 11.6    0.066    0.071    3.483    3.643
 wfi_extrapolate                     11  7.9    0.001    0.001    3.554    3.554
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.376    3.537
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.463    3.465
 calculate_first_density_matrix       1  7.0    0.001    0.008    3.434    3.443
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.327    3.391
 density_rs2pw                      110  9.6    0.004    0.004    3.165    3.373
 grid_integrate_task_list           110 12.3    3.128    3.318    3.128    3.318
 rs_pw_transfer                     902 11.9    0.012    0.014    3.041    3.296
 calculate_dm_sparse                110  9.5    0.001    0.001    3.256    3.288
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.109    3.158
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.150    3.151
 cp_fm_redistribute_end              48 14.0    2.341    3.118    2.343    3.118
 cp_fm_diag_elpa_base                48 14.0    0.740    3.002    0.771    3.089
 fft_wrap_pw1pw2_140                451 13.1    0.200    0.217    2.804    2.961
 make_images_data                  4110 15.4    0.047    0.050    2.452    2.902
 fft3d_ps                          1111 14.6    1.075    1.267    2.734    2.881
 hybrid_alltoall_any               4261 16.3    0.102    0.439    2.163    2.831
 cp_fm_cholesky_invert               11 10.9    2.716    2.723    2.716    2.723
 mp_sum_l                          6514 12.8    1.979    2.669    1.979    2.669
 jit_kernel_multiply                 12 16.3    1.072    2.624    1.072    2.624
 potential_pw2rs                    110 12.3    0.008    0.008    2.523    2.574
 grid_collocate_task_list           110  9.6    2.120    2.299    2.120    2.299
 mp_alltoall_d11v                  2046 13.8    1.888    2.255    1.888    2.255
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.991    2.013
 qs_energies_init_hamiltonians       11  5.9    0.004    0.032    1.945    1.947
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.896    1.905
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.819    1.831
 mp_allgather_i34                  2055 14.4    0.680    1.780    0.680    1.780
 multiply_cannon_metrocomm4       22605 15.4    0.073    0.077    0.784    1.779
 acc_transpose_blocks             24660 15.4    0.108    0.113    1.677    1.696
 mp_irecv_dv                      57340 16.2    0.660    1.564    0.660    1.564
 mp_alltoall_z22v                  1111 16.6    1.390    1.486    1.390    1.486
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.368    1.475
 dbcsr_complete_redistribute        325 12.2    0.239    0.293    1.195    1.465
 mp_waitany                       10164 13.8    1.184    1.425    1.184    1.425
 cp_fm_cholesky_decompose            22 10.9    1.406    1.414    1.406    1.414
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.698000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.090909, yerr=7.216831
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             657.670144E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65578.
 MP_Allreduce         9838                    559.
 MP_Sync               100
 MP_Alltoall          1496                4511006.
 MP_ISendRecv        13640                  27424.
 MP_Wait             32318
 MP_comm_split          48
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.098   60.591   60.593
 qs_mol_dyn_low                       1  2.0    0.003    0.003   60.173   60.196
 qs_forces                           11  3.9    0.002    0.002   60.102   60.103
 qs_energies                         11  4.9    0.003    0.017   56.968   56.981
 scf_env_do_scf                      11  5.9    0.001    0.008   48.945   48.945
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   39.936   39.936
 velocity_verlet                     10  3.0    0.002    0.012   32.859   32.861
 dbcsr_multiply_generic            2055 12.4    0.109    0.112   28.875   29.162
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.433   25.540
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.432   25.539
 ot_scf_mini                         99  9.5    0.002    0.003   24.194   24.316
 multiply_cannon                   2055 13.4    0.212    0.222   22.310   23.650
 multiply_cannon_loop              2055 14.4    0.620    0.635   21.053   22.083
 ot_mini                             99 10.5    0.001    0.001   13.985   14.111
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.157   12.299
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.017   12.156   12.299
 multiply_cannon_multrec          16440 15.4    3.889    5.049    9.679   10.896
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.749   10.878
 mp_waitall_1                    146766 16.3    7.391   10.362    7.391   10.362
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.481    9.600
 init_scf_loop                       11  6.9    0.001    0.006    8.973    8.974
 prepare_preconditioner              11  7.9    0.000    0.000    7.202    7.217
 make_preconditioner                 11  8.9    0.000    0.003    7.202    7.217
 multiply_cannon_metrocomm3       16440 15.4    0.043    0.045    4.380    7.177
 make_full_inverse_cholesky          11  9.9    0.000    0.001    6.523    6.893
 sum_up_and_integrate               110 10.3    0.061    0.061    6.439    6.453
 integrate_v_rspace                 110 11.3    0.002    0.003    6.378    6.393
 dbcsr_mm_accdrv_process          34862 16.1    4.606    5.234    5.646    5.807
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    5.108    5.632
 apply_single                       110 13.6    0.000    0.000    5.108    5.631
 init_scf_run                        11  5.9    0.000    0.001    5.609    5.609
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    5.609    5.609
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.546    5.558
 calculate_rho_elec                 110  8.6    0.058    0.058    5.545    5.557
 qs_ot_get_p                        110 10.4    0.001    0.001    5.376    5.522
 make_m2s                          4110 13.4    0.050    0.052    4.283    4.653
 make_images                       4110 14.4    0.390    0.505    4.166    4.535
 ot_diis_step                        99 11.5    0.011    0.011    4.472    4.472
 multiply_cannon_sync_h2d         16440 15.4    3.661    4.323    3.661    4.323
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.209    3.946
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.695    3.701
 grid_integrate_task_list           110 12.3    3.171    3.413    3.171    3.413
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.349    3.350
 pw_transfer                       1331 11.6    0.065    0.072    3.183    3.193
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.077    3.090
 density_rs2pw                      110  9.6    0.004    0.004    2.849    3.053
 wfi_extrapolate                     11  7.9    0.001    0.001    3.002    3.002
 cp_fm_cholesky_invert               11 10.9    2.932    2.941    2.932    2.941
 rs_pw_transfer                     902 11.9    0.010    0.011    2.762    2.937
 make_images_data                  4110 15.4    0.044    0.047    2.454    2.919
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.892    2.893
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.770    2.773
 hybrid_alltoall_any               4261 16.3    0.105    0.380    2.180    2.755
 cp_fm_redistribute_end              48 14.0    1.722    2.743    1.724    2.744
 cp_fm_diag_elpa_base                48 14.0    0.956    2.597    1.013    2.705
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.542    2.609
 fft_wrap_pw1pw2_140                451 13.1    0.209    0.212    2.589    2.603
 calculate_dm_sparse                110  9.5    0.001    0.001    2.533    2.566
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.521    2.522
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.438    2.504
 multiply_cannon_metrocomm4       14385 15.4    0.043    0.047    0.877    2.498
 fft3d_ps                          1111 14.6    1.063    1.072    2.394    2.410
 mp_sum_l                          6514 12.8    1.692    2.378    1.692    2.378
 mp_irecv_dv                      48980 15.7    0.809    2.369    0.809    2.369
 grid_collocate_task_list           110  9.6    2.176    2.343    2.176    2.343
 potential_pw2rs                    110 12.3    0.010    0.011    2.281    2.300
 mp_alltoall_d11v                  2046 13.8    1.789    2.124    1.789    2.124
 dbcsr_complete_redistribute        325 12.2    0.323    0.354    1.504    1.974
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.954    1.955
 cp_fm_upper_to_full                 70 13.6    1.386    1.846    1.386    1.846
 cp_fm_cholesky_decompose            22 10.9    1.723    1.742    1.723    1.742
 mp_allgather_i34                  2055 14.4    0.581    1.678    0.581    1.678
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.610    1.624
 jit_kernel_multiply                  8 16.6    0.653    1.522    0.653    1.522
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.480    1.493
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.998    1.454
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.359    1.448
 mp_waitany                       17072 13.8    1.134    1.342    1.134    1.342
 acc_transpose_blocks             16440 15.4    0.071    0.073    1.303    1.319
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    1.286    1.296
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.593000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.636364, yerr=7.737426
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             737.681408E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65576.
 MP_Allreduce         9838                    600.
 MP_Sync               100
 MP_Alltoall          1496                5863162.
 MP_ISendRecv        10120                  43184.
 MP_Wait             25102
 MP_comm_split          48
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.053    0.180   67.105   67.106
 qs_mol_dyn_low                       1  2.0    0.005    0.017   66.645   66.658
 qs_forces                           11  3.9    0.008    0.050   66.529   66.535
 qs_energies                         11  4.9    0.011    0.054   63.074   63.092
 scf_env_do_scf                      11  5.9    0.001    0.001   54.242   54.245
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.829   41.830
 velocity_verlet                     10  3.0    0.003    0.017   38.239   38.243
 dbcsr_multiply_generic            2055 12.4    0.116    0.118   30.176   30.380
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.032   27.128
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.032   27.127
 ot_scf_mini                         99  9.5    0.003    0.003   25.363   25.454
 multiply_cannon                   2055 13.4    0.246    0.263   22.781   23.701
 multiply_cannon_loop              2055 14.4    0.891    0.912   21.073   21.717
 ot_mini                             99 10.5    0.001    0.002   14.535   14.641
 multiply_cannon_multrec          24660 15.4    4.176    6.894   12.601   13.764
 init_scf_loop                       11  6.9    0.001    0.003   12.367   12.368
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.200   12.316
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.020   12.199   12.316
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.803   10.903
 prepare_preconditioner              11  7.9    0.000    0.000   10.586   10.601
 make_preconditioner                 11  8.9    0.000    0.001   10.586   10.601
 qs_ot_get_derivative                99 11.5    0.001    0.002   10.310   10.400
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.771   10.263
 dbcsr_mm_accdrv_process          52304 16.0    6.940    8.351    8.280    9.236
 mp_waitall_1                    126806 16.4    4.801    7.273    4.801    7.273
 sum_up_and_integrate               110 10.3    0.068    0.072    6.518    6.533
 integrate_v_rspace                 110 11.3    0.003    0.016    6.450    6.463
 make_m2s                          4110 13.4    0.060    0.061    5.642    6.222
 make_images                       4110 14.4    0.572    0.690    5.499    6.074
 qs_ot_get_p                        110 10.4    0.001    0.001    5.732    5.876
 init_scf_run                        11  5.9    0.000    0.001    5.873    5.875
 scf_env_initial_rho_setup           11  6.9    0.002    0.018    5.873    5.875
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.838    5.847
 calculate_rho_elec                 110  8.6    0.077    0.081    5.837    5.847
 cp_fm_upper_to_full                 70 13.8    3.375    4.787    3.375    4.787
 ot_diis_step                        99 11.5    0.011    0.013    4.183    4.183
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.080    4.148
 apply_single                       110 13.6    0.000    0.000    4.080    4.147
 dbcsr_complete_redistribute        325 12.2    0.414    0.466    2.789    3.950
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.755    3.769
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.443    3.497
 multiply_cannon_metrocomm3       24660 15.4    0.036    0.037    1.467    3.471
 pw_transfer                       1331 11.6    0.064    0.072    3.435    3.464
 make_images_data                  4110 15.4    0.046    0.050    2.831    3.427
 grid_integrate_task_list           110 12.3    3.274    3.421    3.274    3.421
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.221    3.363
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.329    3.362
 hybrid_alltoall_any               4261 16.3    0.119    0.454    2.471    3.353
 multiply_cannon_sync_h2d         24660 15.4    3.181    3.305    3.181    3.305
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.251    3.252
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.165    3.213
 density_rs2pw                      110  9.6    0.004    0.004    2.962    3.178
 wfi_extrapolate                     11  7.9    0.004    0.029    3.158    3.158
 cp_fm_cholesky_invert               11 10.9    3.086    3.094    3.086    3.094
 calculate_dm_sparse                110  9.5    0.001    0.001    3.003    3.040
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.938    2.940
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.806    2.930
 mp_alltoall_i22                    605 13.7    1.693    2.906    1.693    2.906
 rs_pw_transfer                     902 11.9    0.010    0.011    2.657    2.891
 fft_wrap_pw1pw2_140                451 13.1    0.201    0.213    2.769    2.802
 fft3d_ps                          1111 14.6    1.069    1.107    2.634    2.662
 calculate_first_density_matrix       1  7.0    0.003    0.020    2.618    2.625
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.613    2.616
 cp_fm_redistribute_end              48 14.0    1.301    2.578    1.303    2.580
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.520    2.556
 cp_fm_diag_elpa_base                48 14.0    1.194    2.434    1.273    2.547
 grid_collocate_task_list           110  9.6    2.219    2.424    2.219    2.424
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    2.306    2.308
 potential_pw2rs                    110 12.3    0.012    0.013    2.267    2.288
 mp_alltoall_d11v                  2046 13.8    1.996    2.284    1.996    2.284
 cp_fm_cholesky_decompose            22 10.9    1.844    1.892    1.844    1.892
 jit_kernel_multiply                 10 15.7    1.011    1.817    1.011    1.817
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.754    1.792
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    1.600    1.705
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.642    1.658
 acc_transpose_blocks             24660 15.4    0.102    0.104    1.595    1.639
 mp_sum_l                          6514 12.8    1.115    1.636    1.115    1.636
 mp_allgather_i34                  2055 14.4    0.806    1.609    0.806    1.609
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.580    1.598
 multiply_cannon_metrocomm4       20550 15.4    0.056    0.059    0.856    1.549
 mp_irecv_dv                      62702 16.1    0.758    1.469    0.758    1.469
 mp_alltoall_z22v                  1111 16.6    1.348    1.429    1.348    1.429
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.252    1.351
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.106000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.000000, yerr=11.337789
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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             832.811008E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65574.
 MP_Allreduce         9838                    640.
 MP_Sync               100
 MP_Alltoall          1496                8504061.
 MP_ISendRecv         6600                  54848.
 MP_Wait             17226
 MP_comm_split          48
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.035   58.730   58.731
 qs_mol_dyn_low                       1  2.0    0.003    0.004   57.827   58.416
 qs_forces                           11  3.9    0.002    0.003   57.719   57.721
 qs_energies                         11  4.9    0.002    0.002   54.076   54.080
 scf_env_do_scf                      11  5.9    0.000    0.001   45.212   45.212
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   36.913   36.913
 velocity_verlet                     10  3.0    0.001    0.001   31.822   31.826
 dbcsr_multiply_generic            2055 12.4    0.106    0.107   23.633   23.766
 qs_scf_new_mos                      99  7.5    0.001    0.001   22.623   22.684
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   22.622   22.684
 ot_scf_mini                         99  9.5    0.002    0.002   21.357   21.393
 multiply_cannon                   2055 13.4    0.251    0.272   17.726   19.071
 multiply_cannon_loop              2055 14.4    0.325    0.338   16.245   16.475
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.554   11.600
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   11.553   11.600
 ot_mini                             99 10.5    0.001    0.001   10.958   10.993
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.302   10.349
 multiply_cannon_multrec           8220 15.4    3.230    4.608    7.509    8.512
 init_scf_loop                       11  6.9    0.000    0.000    8.241    8.242
 mp_waitall_1                    106626 16.5    6.558    8.240    6.558    8.240
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.047    7.081
 prepare_preconditioner              11  7.9    0.000    0.000    6.590    6.594
 make_preconditioner                 11  8.9    0.000    0.000    6.590    6.594
 qs_ot_get_p                        110 10.4    0.001    0.001    6.397    6.438
 sum_up_and_integrate               110 10.3    0.080    0.081    6.296    6.308
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.164    6.245
 integrate_v_rspace                 110 11.3    0.003    0.003    6.215    6.227
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.724    5.739
 calculate_rho_elec                 110  8.6    0.115    0.115    5.724    5.738
 init_scf_run                        11  5.9    0.000    0.001    5.688    5.688
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    5.688    5.688
 dbcsr_mm_accdrv_process          17442 15.9    2.739    3.778    4.148    5.065
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    4.801    4.806
 make_m2s                          4110 13.4    0.039    0.040    4.477    4.792
 make_images                       4110 14.4    0.635    0.693    4.346    4.660
 multiply_cannon_metrocomm3        8220 15.4    0.017    0.018    3.053    4.496
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.468    4.468
 ot_diis_step                        99 11.5    0.012    0.012    3.883    3.884
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.776    3.839
 apply_single                       110 13.6    0.000    0.000    3.776    3.839
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.834    3.836
 cp_fm_redistribute_end              48 14.0    0.970    3.779    0.977    3.780
 cp_fm_diag_elpa_base                48 14.0    2.612    3.559    2.791    3.728
 grid_integrate_task_list           110 12.3    3.355    3.517    3.355    3.517
 cp_fm_cholesky_invert               11 10.9    3.324    3.329    3.324    3.329
 pw_transfer                       1331 11.6    0.065    0.070    3.283    3.298
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.176    3.189
 multiply_cannon_sync_h2d          8220 15.4    2.919    3.059    2.919    3.059
 make_images_data                  4110 15.4    0.039    0.043    2.459    2.947
 density_rs2pw                      110  9.6    0.004    0.004    2.794    2.908
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.885    2.886
 hybrid_alltoall_any               4261 16.3    0.199    0.859    2.377    2.840
 wfi_extrapolate                     11  7.9    0.001    0.001    2.821    2.821
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.773    2.775
 qs_energies_init_hamiltonians       11  5.9    0.003    0.006    2.664    2.666
 fft_wrap_pw1pw2_140                451 13.1    0.212    0.216    2.643    2.655
 calculate_dm_sparse                110  9.5    0.001    0.001    2.505    2.536
 rs_pw_transfer                     902 11.9    0.010    0.010    2.403    2.525
 grid_collocate_task_list           110  9.6    2.327    2.500    2.327    2.500
 fft3d_ps                          1111 14.6    1.112    1.132    2.435    2.455
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.403    2.414
 mp_alltoall_d11v                  2046 13.8    1.742    2.101    1.742    2.101
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.050    2.066
 potential_pw2rs                    110 12.3    0.015    0.015    2.048    2.053
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.770    1.990
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.964    1.983
 cp_fm_cholesky_decompose            22 10.9    1.805    1.819    1.805    1.819
 mp_allgather_i34                  2055 14.4    0.663    1.785    0.663    1.785
 dbcsr_complete_redistribute        325 12.2    0.581    0.644    1.671    1.766
 jit_kernel_multiply                 10 15.6    1.101    1.760    1.101    1.760
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.509    1.628
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.586    1.590
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.447    1.459
 qs_create_task_list                 11  7.9    0.001    0.002    1.230    1.329
 generate_qs_task_list               11  8.9    0.380    0.448    1.229    1.326
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.261    1.285
 multiply_cannon_metrocomm1        8220 15.4    0.021    0.022    0.915    1.267
 mp_waitany                        9240 13.8    1.113    1.236    1.113    1.236
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.731000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=780.818182, yerr=15.236429
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               1.348239E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67104.
 MP_Allreduce         9672                    819.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_ISendRecv         4620                 360267.
 MP_Wait              7524
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.040   88.138   88.138
 qs_mol_dyn_low                       1  2.0    0.003    0.003   87.809   87.820
 qs_forces                           11  3.9    0.002    0.002   87.741   87.742
 qs_energies                         11  4.9    0.001    0.001   83.663   83.665
 scf_env_do_scf                      11  5.9    0.001    0.001   73.558   73.558
 velocity_verlet                     10  3.0    0.001    0.001   56.313   56.319
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   44.132   44.134
 init_scf_loop                       11  6.9    0.000    0.000   29.339   29.341
 dbcsr_multiply_generic            2055 12.4    0.120    0.122   28.922   29.001
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.452   27.508
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.451   27.507
 prepare_preconditioner              11  7.9    0.000    0.000   27.372   27.377
 make_preconditioner                 11  8.9    0.000    0.000   27.372   27.377
 make_full_inverse_cholesky          11  9.9    0.000    0.000   21.576   26.843
 ot_scf_mini                         99  9.5    0.002    0.002   25.641   25.675
 multiply_cannon                   2055 13.4    0.351    0.371   21.545   22.394
 multiply_cannon_loop              2055 14.4    0.342    0.344   19.678   19.939
 cp_fm_upper_to_full                 70 14.2   12.875   18.384   12.875   18.384
 ot_mini                             99 10.5    0.001    0.001   13.898   13.930
 rebuild_ks_matrix                  110  8.3    0.001    0.001   13.317   13.359
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   13.316   13.359
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.110   12.149
 dbcsr_complete_redistribute        325 12.2    1.026    1.039    7.488   10.709
 multiply_cannon_multrec           8220 15.4    4.369    4.530    9.522    9.615
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.401    9.612
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.340    9.374
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.780    8.954
 mp_waitall_1                     87304 16.6    7.969    8.810    7.969    8.810
 mp_alltoall_i22                    605 13.7    5.434    8.663    5.434    8.663
 sum_up_and_integrate               110 10.3    0.151    0.153    6.815    6.831
 integrate_v_rspace                 110 11.3    0.003    0.004    6.664    6.681
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.629    6.668
 calculate_rho_elec                 110  8.6    0.227    0.227    6.628    6.667
 qs_ot_get_p                        110 10.4    0.001    0.001    6.529    6.576
 make_m2s                          4110 13.4    0.043    0.044    5.455    5.967
 cp_fm_cholesky_invert               11 10.9    5.932    5.937    5.932    5.937
 init_scf_run                        11  5.9    0.000    0.001    5.830    5.830
 scf_env_initial_rho_setup           11  6.9    0.000    0.000    5.829    5.830
 make_images                       4110 14.4    0.879    0.925    5.266    5.777
 dbcsr_mm_accdrv_process          11614 15.7    3.202    3.634    5.012    5.247
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.613    5.096
 apply_single                       110 13.6    0.000    0.000    4.613    5.096
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    4.692    4.969
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    4.814    4.821
 ot_diis_step                        99 11.5    0.015    0.016    4.528    4.529
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.353    4.354
 multiply_cannon_sync_h2d          8220 15.4    3.956    3.961    3.956    3.961
 pw_transfer                       1331 11.6    0.074    0.074    3.832    3.840
 grid_integrate_task_list           110 12.3    3.682    3.737    3.682    3.737
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    3.716    3.724
 hybrid_alltoall_any               4261 16.3    0.256    0.552    2.961    3.710
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.698    3.698
 cp_fm_diag_elpa_base                48 14.0    3.159    3.358    3.696    3.696
 make_images_data                  4110 15.4    0.042    0.044    2.958    3.650
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.640    3.641
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.997    3.442
 wfi_extrapolate                     11  7.9    0.001    0.001    3.341    3.341
 calculate_dm_sparse                110  9.5    0.001    0.001    3.210    3.231
 fft_wrap_pw1pw2_140                451 13.1    0.215    0.216    3.158    3.166
 density_rs2pw                      110  9.6    0.004    0.004    3.101    3.128
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.977    2.981
 fft3d_ps                          1111 14.6    1.270    1.275    2.924    2.935
 grid_collocate_task_list           110  9.6    2.646    2.700    2.646    2.700
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.519    2.541
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.419    2.439
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.379    2.380
 rs_pw_transfer                     902 11.9    0.010    0.010    2.300    2.345
 mp_alltoall_d11v                  2046 13.8    2.225    2.278    2.225    2.278
 cp_fm_cholesky_decompose            22 10.9    2.251    2.267    2.251    2.267
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.172    2.244
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.090    2.174
 potential_pw2rs                    110 12.3    0.021    0.021    2.169    2.172
 qs_create_task_list                 11  7.9    0.001    0.002    1.902    1.950
 generate_qs_task_list               11  8.9    0.742    0.795    1.900    1.949
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.891    1.917
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.812    1.816
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.138000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1212.727273, yerr=56.954672
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444702699520       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.086553E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks              11851392       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.8
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             627.404800E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10258080
 MPI messages size (bytes):
  total size                         4.456715E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.459031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3542056              94711185408
     32768 < size <=   131072             1282176              73356279808
    131072 < size <=  4194304             5107038            3151762421624
   4194304 < size <= 16777216              259842            1136842803272
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4087                  56729.
 MP_Allreduce        11258                    785.
 MP_Sync               168
 MP_Alltoall          2210                3580211.
 MP_ISendRecv        48260                  18752.
 MP_Wait             66280
 MP_comm_split          82
 MP_ISend            15900                 108037.
 MP_IRecv            15900                 108037.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.041    0.176  204.510  204.511
 qs_mol_dyn_low                       1  2.0    0.005    0.016  203.914  203.926
 qs_forces                           11  3.9    0.007    0.017  203.756  203.759
 qs_energies                         11  4.9    0.005    0.033  198.006  198.024
 scf_env_do_scf                      11  5.9    0.001    0.001  180.917  180.922
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  159.642  159.644
 dbcsr_multiply_generic            2485 12.5    0.176    0.181  123.352  124.243
 velocity_verlet                     10  3.0    0.004    0.026  122.501  122.507
 qs_scf_new_mos                     116  7.6    0.001    0.001  121.337  121.613
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001  121.336  121.613
 ot_scf_mini                        116  9.6    0.003    0.004  114.767  115.042
 multiply_cannon                   2485 13.5    0.235    0.245  100.196  101.659
 multiply_cannon_loop              2485 14.5    2.127    2.195   97.991   99.345
 ot_mini                            116 10.6    0.001    0.002   65.294   65.554
 multiply_cannon_multrec          59640 15.5   32.937   34.981   41.494   43.898
 qs_ot_get_derivative               116 11.6    0.001    0.002   40.665   40.929
 rebuild_ks_matrix                  127  8.3    0.001    0.001   32.963   33.233
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.021   32.962   33.233
 mp_waitall_1                    288940 16.2   28.212   31.105   28.212   31.105
 qs_ks_update_qs_env                127  7.6    0.001    0.001   29.618   29.862
 multiply_cannon_sync_h2d         59640 15.5   27.102   28.832   27.102   28.832
 qs_ot_get_p                        127 10.4    0.001    0.001   27.737   27.998
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   24.075   24.981
 apply_single                       127 13.6    0.001    0.001   24.075   24.981
 ot_diis_step                       116 11.6    0.008    0.011   24.245   24.246
 init_scf_loop                       11  6.9    0.001    0.003   21.191   21.192
 qs_ot_p2m_diag                      82 11.4    0.077    0.094   21.000   21.112
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   18.699   18.877
 cp_dbcsr_syevd                      82 12.4    0.004    0.005   18.497   18.499
 multiply_cannon_metrocomm3       59640 15.5    0.115    0.120   15.579   18.047
 prepare_preconditioner              11  7.9    0.000    0.000   16.602   16.643
 make_preconditioner                 11  8.9    0.000    0.002   16.602   16.643
 make_full_inverse_cholesky          11  9.9    0.000    0.001   15.796   15.972
 cp_fm_diag_elpa                     82 13.4    0.000    0.001   15.551   15.557
 cp_fm_redistribute_end              82 14.4   12.247   15.465   12.260   15.468
 cp_fm_diag_elpa_base                82 14.4    3.161   15.227    3.195   15.346
 make_m2s                          4970 13.5    0.103    0.110   13.712   14.059
 sum_up_and_integrate               127 10.3    0.089    0.106   13.921   13.940
 make_images                       4970 14.5    0.399    0.420   13.531   13.884
 integrate_v_rspace                 127 11.3    0.003    0.006   13.832   13.853
 init_scf_run                        11  5.9    0.000    0.001   12.712   12.713
 scf_env_initial_rho_setup           11  6.9    0.000    0.002   12.712   12.713
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.586   12.693
 calculate_rho_elec                 127  8.7    0.044    0.063   12.586   12.692
 cp_fm_cholesky_invert               11 10.9    9.572    9.581    9.572    9.581
 mp_sum_l                          7804 13.0    8.299    9.412    8.299    9.412
 wfi_extrapolate                     11  7.9    0.003    0.018    9.238    9.238
 dbcsr_mm_accdrv_process         123452 16.2    3.312    3.449    8.123    8.668
 calculate_dm_sparse                127  9.5    0.001    0.001    8.485    8.586
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    7.993    8.137
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    7.809    7.919
 make_images_data                  4970 15.5    0.067    0.072    6.645    7.505
 multiply_cannon_metrocomm1       59640 15.5    0.084    0.087    5.663    7.483
 grid_integrate_task_list           127 12.3    7.033    7.451    7.033    7.451
 density_rs2pw                      127  9.7    0.006    0.007    6.464    7.069
 pw_transfer                       1535 11.6    0.074    0.104    6.793    7.069
 hybrid_alltoall_any               5155 16.4    0.291    2.245    5.821    6.904
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.013    6.591    6.841
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.003    6.787    6.795
 rs_pw_transfer                    1038 11.9    0.016    0.018    5.861    6.425
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.911    5.990
 fft_wrap_pw1pw2_140                519 13.2    0.441    0.504    5.552    5.744
 fft3d_ps                          1281 14.7    2.078    2.556    5.392    5.576
 mp_alltoall_d11v                  2401 14.1    4.127    5.376    4.127    5.376
 grid_collocate_task_list           127  9.7    4.685    5.077    4.685    5.077
 cp_fm_cholesky_decompose            22 10.9    4.807    4.821    4.807    4.821
 mp_sum_d                          4443 12.2    3.891    4.636    3.891    4.636
 potential_pw2rs                    127 12.3    0.009    0.010    4.544    4.568
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.511000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.716207
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/16/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                      2.183246E+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               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             831.270912E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834332048
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  57341.
 MP_Allreduce        11227                    947.
 MP_Sync               170
 MP_Alltoall          1969                6445848.
 MP_ISendRecv        24064                  47072.
 MP_Wait             37948
 MP_comm_split          83
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.069  195.560  195.561
 qs_mol_dyn_low                       1  2.0    0.003    0.004  195.101  195.115
 qs_forces                           11  3.9    0.003    0.003  194.950  194.952
 qs_energies                         11  4.9    0.002    0.006  188.184  188.196
 scf_env_do_scf                      11  5.9    0.001    0.003  171.257  171.266
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  137.110  137.113
 velocity_verlet                     10  3.0    0.001    0.002  122.544  122.547
 dbcsr_multiply_generic            2507 12.6    0.188    0.195   98.802  100.176
 qs_scf_new_mos                     117  7.6    0.001    0.001   97.653   98.203
 qs_scf_loop_do_ot                  117  8.6    0.001    0.002   97.652   98.202
 ot_scf_mini                        117  9.6    0.004    0.005   92.820   93.466
 multiply_cannon                   2507 13.6    0.480    0.529   77.799   82.765
 multiply_cannon_loop              2507 14.6    1.256    1.294   74.409   77.017
 ot_mini                            117 10.6    0.001    0.001   51.074   51.632
 mp_waitall_1                    226760 16.4   26.211   39.758   26.211   39.758
 multiply_cannon_multrec          30084 15.6   21.707   25.535   31.535   35.778
 init_scf_loop                       11  6.9    0.001    0.003   34.051   34.055
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.106   33.595
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.020   33.105   33.594
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.840   30.280
 prepare_preconditioner              11  7.9    0.000    0.000   29.623   29.678
 make_preconditioner                 11  8.9    0.000    0.002   29.623   29.678
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.896   29.530
 multiply_cannon_metrocomm3       30084 15.6    0.093    0.099   16.262   28.924
 make_full_inverse_cholesky          11  9.9    0.000    0.001   28.252   28.778
 qs_ot_get_p                        128 10.4    0.001    0.002   23.458   24.071
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.427   23.708
 apply_single                       128 13.6    0.001    0.001   22.426   23.708
 ot_diis_step                       117 11.6    0.014    0.015   22.005   22.007
 multiply_cannon_sync_h2d         30084 15.6   18.957   21.237   18.957   21.237
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   18.373   18.420
 cp_fm_cholesky_invert               11 10.9   17.276   17.290   17.276   17.290
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   17.151   17.153
 make_m2s                          5014 13.6    0.090    0.095   14.772   16.272
 make_images                       5014 14.6    1.148    1.341   14.560   16.061
 sum_up_and_integrate               128 10.3    0.117    0.135   14.677   14.702
 integrate_v_rspace                 128 11.3    0.003    0.003   14.560   14.589
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   13.683   13.696
 cp_fm_redistribute_end              83 14.4    7.944   13.590    7.956   13.590
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.510   13.536
 calculate_rho_elec                 128  8.7    0.088    0.105   13.509   13.536
 cp_fm_diag_elpa_base                83 14.4    5.397   13.119    5.609   13.470
 init_scf_run                        11  5.9    0.000    0.001   12.040   12.042
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   12.040   12.042
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.388   11.894
 multiply_cannon_metrocomm4       27577 15.6    0.097    0.111    3.840   10.818
 make_images_data                  5014 15.6    0.065    0.072    9.022   10.779
 mp_irecv_dv                      69486 16.3    3.644   10.428    3.644   10.428
 hybrid_alltoall_any               5200 16.5    0.343    1.508    7.958   10.404
 dbcsr_mm_accdrv_process          62242 16.2    4.648    5.518    9.295    9.908
 wfi_extrapolate                     11  7.9    0.001    0.001    8.560    8.560
 pw_transfer                       1547 11.6    0.086    0.102    8.100    8.165
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.875    7.929
 grid_integrate_task_list           128 12.3    7.174    7.624    7.174    7.624
 density_rs2pw                      128  9.7    0.006    0.006    7.104    7.479
 cp_fm_cholesky_decompose            22 10.9    7.376    7.475    7.376    7.475
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.344    7.288
 fft_wrap_pw1pw2_140                523 13.2    0.467    0.512    6.771    6.818
 calculate_dm_sparse                128  9.5    0.001    0.001    6.614    6.782
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.429    6.437
 rs_pw_transfer                    1046 11.9    0.014    0.016    6.040    6.411
 mp_sum_l                          7870 13.0    4.469    6.353    4.469    6.353
 fft3d_ps                          1291 14.7    2.780    2.923    6.250    6.282
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.488    5.638
 mp_alltoall_d11v                  2415 14.1    4.927    5.610    4.927    5.610
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.428    5.495
 mp_allgather_i34                  2507 14.6    1.957    5.311    1.957    5.311
 grid_collocate_task_list           128  9.7    4.910    5.264    4.910    5.264
 potential_pw2rs                    128 12.3    0.015    0.017    5.110    5.132
 dbcsr_complete_redistribute        395 12.7    0.769    0.848    3.396    4.277
 mp_sum_d                          4455 12.2    2.729    4.089    2.729    4.089
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=195.561000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.909091, yerr=5.567022
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             946.167808E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931530938576
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4075                  57335.
 MP_Allreduce        11226                    986.
 MP_Sync               170
 MP_Alltoall          1712                9388896.
 MP_ISendRecv        15872                  75008.
 MP_Wait             29756
 MP_comm_split          83
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.035  180.785  180.787
 qs_mol_dyn_low                       1  2.0    0.003    0.004  180.343  180.357
 qs_forces                           11  3.9    0.003    0.003  180.240  180.246
 qs_energies                         11  4.9    0.001    0.002  173.666  173.679
 scf_env_do_scf                      11  5.9    0.001    0.001  157.306  157.309
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  121.349  121.350
 velocity_verlet                     10  3.0    0.001    0.001  115.031  115.033
 qs_scf_new_mos                     117  7.6    0.001    0.001   84.212   84.593
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   84.211   84.592
 dbcsr_multiply_generic            2507 12.6    0.183    0.188   82.773   83.905
 ot_scf_mini                        117  9.6    0.003    0.004   80.046   80.463
 multiply_cannon                   2507 13.6    0.497    0.522   62.420   66.947
 multiply_cannon_loop              2507 14.6    0.860    0.885   59.181   61.814
 ot_mini                            117 10.6    0.001    0.001   43.150   43.587
 init_scf_loop                       11  6.9    0.000    0.000   35.841   35.842
 mp_waitall_1                    178456 16.5   26.538   35.598   26.538   35.598
 prepare_preconditioner              11  7.9    0.000    0.000   31.696   31.748
 make_preconditioner                 11  8.9    0.000    0.000   31.696   31.748
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.587   31.056
 qs_ks_build_kohn_sham_matrix       128  9.3    0.019    0.040   30.587   31.055
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.313   30.735
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.619   28.047
 multiply_cannon_metrocomm3       20056 15.6    0.061    0.066   15.834   25.331
 multiply_cannon_multrec          20056 15.6   13.191   16.385   21.840   25.016
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.194   23.622
 qs_ot_get_p                        128 10.4    0.001    0.001   22.100   22.646
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   20.102   21.124
 apply_single                       128 13.6    0.001    0.001   20.101   21.123
 ot_diis_step                       117 11.6    0.018    0.018   19.852   19.852
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   17.729   17.747
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   16.672   16.673
 make_m2s                          5014 13.6    0.082    0.087   15.174   16.209
 multiply_cannon_sync_h2d         20056 15.6   14.301   16.041   14.301   16.041
 make_images                       5014 14.6    1.172    1.263   14.940   15.973
 cp_fm_cholesky_invert               11 10.9   14.935   14.945   14.935   14.945
 sum_up_and_integrate               128 10.3    0.132    0.145   14.477   14.502
 integrate_v_rspace                 128 11.3    0.003    0.004   14.344   14.374
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.315   13.378
 calculate_rho_elec                 128  8.7    0.131    0.146   13.314   13.377
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   13.308   13.312
 cp_fm_redistribute_end              83 14.4    5.000   13.222    5.022   13.226
 cp_fm_diag_elpa_base                83 14.4    7.757   12.614    8.175   13.098
 init_scf_run                        11  5.9    0.000    0.001   11.328   11.329
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.328   11.328
 make_images_data                  5014 15.6    0.061    0.068    9.400   10.837
 hybrid_alltoall_any               5200 16.5    0.431    1.969    8.053    9.846
 multiply_cannon_metrocomm4       17549 15.6    0.059    0.068    3.487    9.491
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.188    9.488
 mp_irecv_dv                      50230 16.2    3.367    9.246    3.367    9.246
 dbcsr_mm_accdrv_process          41502 16.2    4.475    5.264    8.115    8.288
 pw_transfer                       1547 11.6    0.085    0.104    8.002    8.119
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.779    7.901
 grid_integrate_task_list           128 12.3    7.394    7.883    7.394    7.883
 cp_fm_cholesky_decompose            22 10.9    7.596    7.639    7.596    7.639
 wfi_extrapolate                     11  7.9    0.001    0.001    7.546    7.546
 cp_fm_upper_to_full                105 14.5    5.727    7.413    5.727    7.413
 density_rs2pw                      128  9.7    0.005    0.006    6.742    7.054
 fft_wrap_pw1pw2_140                523 13.2    0.476    0.534    6.748    6.871
 dbcsr_complete_redistribute        395 12.7    1.237    1.291    4.875    6.650
 calculate_dm_sparse                128  9.5    0.001    0.001    6.044    6.140
 fft3d_ps                          1291 14.7    2.691    2.886    6.050    6.124
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.721    5.727
 rs_pw_transfer                    1046 11.9    0.013    0.014    5.365    5.649
 grid_collocate_task_list           128  9.7    5.071    5.470    5.071    5.470
 mp_alltoall_d11v                  2415 14.1    4.453    5.422    4.453    5.422
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.597    5.374
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.565    5.267
 mp_allgather_i34                  2507 14.6    1.763    5.044    1.763    5.044
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.685    4.806
 potential_pw2rs                    128 12.3    0.020    0.022    4.770    4.805
 mp_sum_l                          7870 13.0    3.369    4.758    3.369    4.758
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.097    4.134
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    2.364    4.064
 mp_alltoall_i22                    716 14.1    1.976    3.860    1.976    3.860
 qs_energies_init_hamiltonians       11  5.9    0.020    0.029    3.731    3.734
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.787000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=898.090909, yerr=8.016512
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/18/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                      4.387043E+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               6024576       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1129.8
 marketing flops                   145.647559E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.159025E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1152312
 MPI messages size (bytes):
  total size                         2.039354E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.769794E+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              321600              36333158400
    131072 < size <=  4194304              721560             792041881600
   4194304 < size <= 16777216               70800             669921260160
  16777216 < size                           30960             541065216000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4107                  56895.
 MP_Allreduce        11306                   1065.
 MP_Sync               170
 MP_Alltoall          1724               12509439.
 MP_ISendRecv        11868                  75008.
 MP_Wait             28546
 MP_comm_split          83
 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    0.084    0.141  191.689  191.690
 qs_mol_dyn_low                       1  2.0    0.003    0.003  191.148  191.161
 qs_forces                           11  3.9    0.003    0.003  191.038  191.043
 qs_energies                         11  4.9    0.006    0.040  183.950  183.984
 scf_env_do_scf                      11  5.9    0.001    0.001  166.864  166.875
 velocity_verlet                     10  3.0    0.001    0.001  126.924  126.926
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  119.185  119.186
 qs_scf_new_mos                     118  7.6    0.001    0.001   82.861   83.152
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   82.860   83.151
 dbcsr_multiply_generic            2527 12.6    0.192    0.197   80.545   81.135
 ot_scf_mini                        118  9.6    0.003    0.004   78.315   78.605
 multiply_cannon                   2527 13.6    0.570    0.615   55.317   58.467
 multiply_cannon_loop              2527 14.6    1.198    1.225   51.571   53.018
 init_scf_loop                       11  6.9    0.001    0.003   47.550   47.551
 prepare_preconditioner              11  7.9    0.000    0.000   43.424   43.446
 make_preconditioner                 11  8.9    0.000    0.001   43.424   43.446
 ot_mini                            118 10.6    0.001    0.001   43.022   43.339
 make_full_inverse_cholesky          11  9.9    0.000    0.000   36.864   41.966
 multiply_cannon_multrec          30324 15.6   14.107   19.607   26.102   31.055
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.533   29.764
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   29.533   29.763
 mp_waitall_1                    154994 16.5   18.500   28.637   18.500   28.637
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.714   26.925
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.123   23.422
 make_m2s                          5054 13.6    0.097    0.103   20.839   21.940
 qs_ot_get_p                        129 10.4    0.001    0.001   21.314   21.655
 make_images                       5054 14.6    1.952    2.275   20.528   21.628
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   19.278   19.849
 apply_single                       129 13.6    0.001    0.001   19.277   19.848
 ot_diis_step                       118 11.6    0.018    0.019   19.771   19.772
 qs_ot_p2m_diag                      83 11.4    0.343    0.390   17.080   17.129
 cp_fm_cholesky_invert               11 10.9   16.757   16.767   16.757   16.767
 cp_fm_upper_to_full                105 14.7   11.280   16.733   11.280   16.733
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   15.772   15.773
 multiply_cannon_metrocomm3       30324 15.6    0.048    0.050    6.684   15.483
 sum_up_and_integrate               129 10.3    0.142    0.154   14.429   14.466
 integrate_v_rspace                 129 11.3    0.003    0.004   14.287   14.327
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.456   13.479
 calculate_rho_elec                 129  8.7    0.176    0.192   13.455   13.479
 make_images_data                  5054 15.6    0.064    0.067   11.341   13.148
 dbcsr_complete_redistribute        395 12.7    1.505    1.624    9.266   13.127
 multiply_cannon_sync_h2d         30324 15.6   11.842   12.775   11.842   12.775
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   12.533   12.536
 cp_fm_redistribute_end              83 14.4    2.137   12.443    2.156   12.448
 cp_fm_diag_elpa_base                83 14.4    9.650   11.829   10.253   12.312
 dbcsr_mm_accdrv_process          62756 16.2    7.403    8.537   11.566   12.071
 hybrid_alltoall_any               5240 16.5    0.528    2.218   10.105   11.968
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    7.830   11.686
 init_scf_run                        11  5.9    0.000    0.001   11.036   11.038
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.036   11.038
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    6.536   10.256
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.480    9.692
 mp_alltoall_i22                    718 14.1    5.772    9.556    5.772    9.556
 pw_transfer                       1559 11.6    0.085    0.101    8.122    8.201
 grid_integrate_task_list           129 12.3    7.535    8.004    7.535    8.004
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    7.895    7.977
 cp_fm_cholesky_decompose            22 10.9    7.762    7.849    7.762    7.849
 wfi_extrapolate                     11  7.9    0.001    0.001    7.645    7.645
 multiply_cannon_metrocomm4       25270 15.6    0.075    0.087    2.827    7.480
 mp_irecv_dv                      76685 16.2    2.681    7.204    2.681    7.204
 fft_wrap_pw1pw2_140                527 13.2    0.484    0.496    6.924    7.015
 density_rs2pw                      129  9.7    0.005    0.006    6.496    6.803
 calculate_dm_sparse                129  9.5    0.001    0.001    6.250    6.320
 fft3d_ps                          1301 14.7    2.816    2.886    6.118    6.184
 mp_alltoall_d11v                  2423 14.1    5.118    6.096    5.118    6.096
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.676    5.726
 grid_collocate_task_list           129  9.7    5.242    5.661    5.242    5.661
 rs_pw_transfer                    1054 12.0    0.013    0.014    4.956    5.308
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.502    4.626
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    4.528    4.625
 potential_pw2rs                    129 12.3    0.022    0.023    4.535    4.564
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    4.484    4.485
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.274    4.338
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.690000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.818182, yerr=27.372243
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               1.523978E+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                  57898.
 MP_Allreduce        11057                   1172.
 MP_Sync                87
 MP_Alltoall          1724               18848418.
 MP_ISendRecv         7740                 122880.
 MP_Wait             20114
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.040  179.167  179.167
 qs_mol_dyn_low                       1  2.0    0.003    0.004  178.677  178.703
 qs_forces                           11  3.9    0.003    0.003  178.575  178.577
 qs_energies                         11  4.9    0.001    0.002  171.245  171.253
 scf_env_do_scf                      11  5.9    0.001    0.001  154.014  154.021
 velocity_verlet                     10  3.0    0.001    0.001  117.347  117.351
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  116.591  116.592
 qs_scf_new_mos                     118  7.6    0.001    0.001   80.303   80.444
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   80.302   80.444
 dbcsr_multiply_generic            2527 12.6    0.185    0.191   76.025   76.766
 ot_scf_mini                        118  9.6    0.004    0.004   75.790   75.910
 multiply_cannon                   2527 13.6    0.589    0.611   55.419   59.779
 multiply_cannon_loop              2527 14.6    0.453    0.468   50.408   51.962
 ot_mini                            118 10.6    0.001    0.001   40.991   41.138
 init_scf_loop                       11  6.9    0.000    0.000   37.265   37.266
 mp_waitall_1                    130650 16.6   27.129   35.158   27.129   35.158
 prepare_preconditioner              11  7.9    0.000    0.000   33.348   33.377
 make_preconditioner                 11  8.9    0.000    0.000   33.348   33.377
 make_full_inverse_cholesky          11  9.9    0.000    0.000   31.195   31.468
 rebuild_ks_matrix                  129  8.3    0.001    0.001   28.942   29.122
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.017   28.941   29.121
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.435   26.602
 qs_ot_get_p                        129 10.4    0.001    0.001   21.585   21.723
 multiply_cannon_multrec          10108 15.6   10.502   14.320   17.796   20.983
 qs_ot_get_derivative               118 11.6    0.002    0.002   20.577   20.703
 ot_diis_step                       118 11.6    0.020    0.021   20.339   20.340
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.782   20.264
 apply_single                       129 13.6    0.001    0.001   19.781   20.263
 multiply_cannon_metrocomm3       10108 15.6    0.023    0.025   12.632   19.977
 make_m2s                          5054 13.6    0.068    0.073   16.729   19.298
 cp_fm_cholesky_invert               11 10.9   19.287   19.294   19.287   19.294
 make_images                       5054 14.6    2.326    2.708   16.419   18.993
 qs_ot_p2m_diag                      83 11.4    0.495    0.501   17.533   17.548
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   16.341   16.343
 sum_up_and_integrate               129 10.3    0.184    0.194   14.340   14.384
 integrate_v_rspace                 129 11.3    0.004    0.004   14.156   14.209
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.534   13.586
 calculate_rho_elec                 129  8.7    0.260    0.271   13.533   13.586
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   13.135   13.137
 cp_fm_diag_elpa_base                83 14.4   12.873   12.961   13.128   13.128
 make_images_data                  5054 15.6    0.053    0.061   10.209   12.911
 hybrid_alltoall_any               5240 16.5    0.800    3.691    9.931   12.517
 multiply_cannon_sync_h2d         10108 15.6   11.698   12.182   11.698   12.182
 init_scf_run                        11  5.9    0.000    0.001   10.439   10.439
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   10.439   10.439
 cp_fm_cholesky_decompose            22 10.9    8.383    8.473    8.383    8.473
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.284    8.374
 mp_allgather_i34                  2527 14.6    3.203    8.317    3.203    8.317
 grid_integrate_task_list           129 12.3    7.800    8.202    7.800    8.202
 pw_transfer                       1559 11.6    0.084    0.093    8.019    8.041
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.010    7.797    7.822
 dbcsr_mm_accdrv_process          20926 16.1    2.625    3.400    6.926    7.571
 multiply_cannon_metrocomm1       10108 15.6    0.029    0.029    4.570    7.544
 wfi_extrapolate                     11  7.9    0.001    0.001    7.431    7.431
 fft_wrap_pw1pw2_140                527 13.2    0.504    0.526    6.750    6.777
 density_rs2pw                      129  9.7    0.005    0.006    6.233    6.530
 calculate_dm_sparse                129  9.5    0.001    0.001    6.169    6.272
 fft3d_ps                          1301 14.7    2.744    2.813    5.948    5.998
 grid_collocate_task_list           129  9.7    5.520    5.831    5.520    5.831
 dbcsr_complete_redistribute        395 12.7    2.112    2.171    5.331    5.764
 mp_alltoall_d11v                  2423 14.1    4.943    5.559    4.943    5.559
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.311    5.319
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    5.205    5.206
 rs_pw_transfer                    1054 12.0    0.013    0.013    4.364    4.698
 multiply_cannon_metrocomm4        7581 15.6    0.023    0.027    1.870    4.414
 mp_irecv_dv                      29086 15.9    1.835    4.341    1.835    4.341
 potential_pw2rs                    129 12.3    0.026    0.027    4.310    4.329
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.194    4.227
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.817    3.863
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.552    3.840
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.477    3.817
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.636    3.753
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    3.643    3.669
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=179.167000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1412.454545, yerr=61.005758
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410026932224       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        1957874282496       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       11444723269632       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019194212352       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019194212352       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                        92.796614E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606417E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705505824       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               3.126718E+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                      11.342276E+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             716108963904
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4045                  58535.
 MP_Allreduce        11110                   1512.
 MP_Sync                86
 MP_Alltoall          1700               36954327.
 MP_ISendRecv         3556                 218624.
 MP_Wait             11506
 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    0.028    0.047  303.113  303.114
 qs_mol_dyn_low                       1  2.0    0.003    0.003  302.544  302.559
 qs_forces                           11  3.9    0.003    0.005  302.439  302.446
 qs_energies                         11  4.9    0.002    0.002  293.720  293.733
 scf_env_do_scf                      11  5.9    0.001    0.001  271.051  271.059
 velocity_verlet                     10  3.0    0.001    0.001  218.254  218.262
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  141.674  141.677
 init_scf_loop                       11  6.9    0.000    0.000  129.106  129.113
 prepare_preconditioner              11  7.9    0.000    0.000  124.233  124.268
 make_preconditioner                 11  8.9    0.000    0.000  124.233  124.268
 make_full_inverse_cholesky          11  9.9    0.000    0.000   99.630  121.324
 qs_scf_new_mos                     116  7.6    0.001    0.001   98.576   98.695
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   98.575   98.694
 ot_scf_mini                        116  9.6    0.004    0.004   93.700   93.770
 dbcsr_multiply_generic            2485 12.5    0.213    0.220   86.556   87.190
 cp_fm_upper_to_full                104 14.8   53.377   76.929   53.377   76.929
 multiply_cannon                   2485 13.5    0.729    0.773   61.015   61.641
 multiply_cannon_loop              2485 14.5    0.467    0.482   57.161   58.642
 ot_mini                            116 10.6    0.001    0.001   46.707   46.801
 dbcsr_complete_redistribute        393 12.7    3.969    4.007   30.515   43.984
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   27.000   40.432
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000   24.557   37.838
 cp_fm_cholesky_invert               11 10.9   36.090   36.096   36.090   36.096
 mp_alltoall_i22                    712 14.1   22.348   35.963   22.348   35.963
 mp_waitall_1                    104546 16.7   31.381   35.405   31.381   35.405
 rebuild_ks_matrix                  127  8.3    0.001    0.001   34.381   34.483
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   34.380   34.482
 qs_ks_update_qs_env                127  7.6    0.001    0.001   32.012   32.103
 qs_ot_get_p                        127 10.4    0.001    0.001   30.982   31.114
 qs_ot_p2m_diag                      82 11.4    0.868    0.873   26.461   26.492
 qs_ot_get_derivative               116 11.6    0.002    0.002   25.704   25.771
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   24.677   24.680
 multiply_cannon_metrocomm3        9940 15.5    0.024    0.024   21.051   22.314
 make_m2s                          4970 13.5    0.076    0.079   20.498   21.537
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   21.244   21.245
 cp_fm_diag_elpa_base                82 14.4   16.834   18.503   21.239   21.240
 make_images                       4970 14.5    3.755    3.902   20.020   21.063
 ot_diis_step                       116 11.6    0.022    0.022   20.953   20.954
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   20.196   20.452
 apply_single                       127 13.6    0.001    0.001   20.195   20.451
 multiply_cannon_multrec           9940 15.5   10.424   12.264   17.873   18.017
 sum_up_and_integrate               127 10.3    0.319    0.322   16.193   16.281
 integrate_v_rspace                 127 11.3    0.004    0.004   15.874   15.959
 qs_rho_update_rho_low              127  7.7    0.001    0.001   15.559   15.584
 calculate_rho_elec                 127  8.7    0.479    0.480   15.559   15.583
 multiply_cannon_sync_h2d          9940 15.5   15.548   15.557   15.548   15.557
 make_images_data                  4970 15.5    0.059    0.063   11.088   13.079
 init_scf_run                        11  5.9    0.000    0.001   12.600   12.601
 scf_env_initial_rho_setup           11  6.9    0.000    0.000   12.600   12.600
 hybrid_alltoall_any               5155 16.4    1.287    3.003   11.016   12.549
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.916    9.964
 cp_fm_cholesky_decompose            22 10.9    9.945    9.963    9.945    9.963
 wfi_extrapolate                     11  7.9    0.001    0.001    9.198    9.198
 dbcsr_mm_accdrv_process          20590 16.0    3.774    5.497    7.214    9.148
 pw_transfer                       1535 11.6    0.089    0.090    8.959    8.975
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011    8.727    8.744
 grid_integrate_task_list           127 12.3    8.494    8.675    8.494    8.675
 qs_energies_init_hamiltonians       11  5.9    0.002    0.003    8.010    8.013
 mp_alltoall_d11v                  2401 14.1    7.553    7.714    7.553    7.714
 fft_wrap_pw1pw2_140                519 13.2    0.534    0.538    7.632    7.649
 calculate_dm_sparse                127  9.5    0.001    0.001    6.845    6.934
 fft3d_ps                          1281 14.7    2.741    2.776    6.792    6.805
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.634    6.747
 density_rs2pw                      127  9.7    0.005    0.005    6.528    6.560
 grid_collocate_task_list           127  9.7    6.297    6.334    6.297    6.334
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.231    6.297
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=303.114000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2763.909091, yerr=186.756260
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               1.261752E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255669.
 MP_Allreduce         3059                   6274.
 MP_Sync                 4
 MP_Alltoall            54                6799628.
 MP_ISendRecv          570                  19200.
 MP_Wait              1302
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.043    0.065   85.205   85.206
 qs_energies                          1  2.0    0.000    0.000   84.748   84.755
 ls_scf                               1  3.0    0.000    0.000   83.834   83.841
 dbcsr_multiply_generic             111  6.7    0.018    0.041   72.691   72.870
 multiply_cannon                    111  7.7    0.041    0.066   55.836   57.512
 multiply_cannon_loop               111  8.7    0.211    0.225   52.449   54.270
 ls_scf_main                          1  4.0    0.000    0.000   52.340   52.341
 density_matrix_trs4                  2  5.0    0.002    0.003   46.880   46.971
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.459   28.460
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.345   27.406
 mp_waitall_1                     11316 10.9   22.367   25.337   22.367   25.337
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.216   25.241
 multiply_cannon_multrec           2664  9.7    8.187    8.903   15.483   17.166
 multiply_cannon_sync_h2d          2664  9.7   13.718   15.236   13.718   15.236
 make_m2s                           222  7.7    0.008    0.011   13.201   13.699
 make_images                        222  8.7    0.099    0.109   13.179   13.679
 multiply_cannon_metrocomm1        2664  9.7    0.009    0.011    9.490   12.556
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.456    9.141
 make_images_data                   222  9.7    0.004    0.005    7.741    8.340
 dbcsr_mm_accdrv_process           4760 10.4    0.510    0.628    6.917    7.866
 hybrid_alltoall_any                227 10.6    0.216    1.849    6.668    7.736
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.208    7.083    6.208    7.083
 calculate_norms                   4752  9.8    5.546    6.211    5.546    6.211
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.019    5.145
 mp_sum_l                           807  5.4    3.123    4.695    3.123    4.695
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.016    2.062    4.406
 mp_irecv_dv                       6231 10.9    2.045    4.372    2.045    4.372
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.328    3.578
 make_images_sizes                  222  9.7    0.000    0.000    0.740    3.481
 mp_alltoall_i44                    222 10.7    0.740    3.481    0.740    3.481
 arnoldi_extremal                     4  6.8    0.000    0.000    3.414    3.442
 arnoldi_normal_ev                    4  7.8    0.001    0.004    3.414    3.441
 build_subspace                      16  8.4    0.009    0.012    3.314    3.317
 ls_scf_post                          1  4.0    0.000    0.000    3.035    3.041
 ls_scf_store_result                  1  5.0    0.000    0.000    2.854    2.895
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.369    2.769
 dbcsr_merge_single_wm              555 10.7    0.454    0.590    2.361    2.761
 make_images_pack                   222  9.7    2.205    2.635    2.207    2.637
 dbcsr_matrix_vector_mult           304  9.0    0.004    0.010    2.375    2.630
 dbcsr_sort_data                    658 11.4    2.165    2.536    2.165    2.536
 dbcsr_matrix_vector_mult_local     304 10.0    2.065    2.468    2.067    2.470
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.227    2.308
 buffer_matrices_ensure_size        222  8.7    1.742    2.076    1.742    2.076
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.790    1.792
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.781    1.782
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.781    1.782
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.206000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               2.105151E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  10339.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_ISendRecv          282                  57600.
 MP_Wait               828
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.056    0.161   92.595   92.596
 qs_energies                          1  2.0    0.000    0.001   91.832   91.846
 ls_scf                               1  3.0    0.004    0.016   90.506   90.511
 dbcsr_multiply_generic             111  6.7    0.015    0.016   76.278   76.737
 multiply_cannon                    111  7.7    0.030    0.044   53.543   57.109
 ls_scf_main                          1  4.0    0.003    0.027   55.155   55.162
 multiply_cannon_loop               111  8.7    0.116    0.123   50.185   53.036
 density_matrix_trs4                  2  5.0    0.002    0.003   49.388   49.627
 ls_scf_init_scf                      1  4.0    0.001    0.003   31.772   31.773
 mp_waitall_1                      9246 10.9   21.575   31.048   21.575   31.048
 ls_scf_init_matrix_S                 1  5.0    0.202    0.809   30.575   30.674
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   27.330   27.347
 multiply_cannon_multrec           1332  9.7   13.089   16.657   22.273   26.995
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.991   21.542
 make_m2s                           222  7.7    0.006    0.007   15.463   16.076
 make_images                        222  8.7    1.574    1.961   15.433   16.047
 dbcsr_mm_accdrv_process           4041 10.4    0.269    0.431    8.787   10.322
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.382    9.890    8.382    9.890
 make_images_data                   222  9.7    0.004    0.004    8.911    9.825
 hybrid_alltoall_any                227 10.6    0.521    2.474    8.314    9.351
 mp_sum_l                           807  5.4    6.002    9.121    6.002    9.121
 multiply_cannon_metrocomm4        1221  9.7    0.006    0.008    3.233    7.722
 mp_irecv_dv                       3311 11.0    3.214    7.674    3.214    7.674
 calculate_norms                   2376  9.8    5.997    6.757    5.997    6.757
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.051    6.314
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.758    6.179
 multiply_cannon_sync_h2d          1332  9.7    4.756    6.008    4.756    6.008
 arnoldi_extremal                     4  6.8    0.000    0.000    4.682    4.712
 arnoldi_normal_ev                    4  7.8    0.003    0.009    4.682    4.711
 build_subspace                      16  8.4    0.014    0.021    4.420    4.424
 ls_scf_post                          1  4.0    0.002    0.008    3.575    3.584
 ls_scf_store_result                  1  5.0    0.000    0.000    3.284    3.402
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.017    3.160    3.384
 dbcsr_matrix_vector_mult_local     304 10.0    2.739    3.218    2.741    3.220
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.291    3.135
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.534    2.615
 make_images_pack                   222  9.7    2.025    2.425    2.027    2.427
 mp_allgather_i34                   111  8.7    1.057    2.385    1.057    2.385
 dbcsr_sort_data                    436 11.2    1.827    2.099    1.827    2.099
 make_images_sizes                  222  9.7    0.000    0.000    0.602    1.917
 mp_alltoall_i44                    222 10.7    0.602    1.917    0.602    1.917
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.596000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               2.717327E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265470.
 MP_Allreduce         3058                  11181.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_ISendRecv          186                  57600.
 MP_Wait               732
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.037    0.051   93.923   93.925
 qs_energies                          1  2.0    0.000    0.000   93.276   93.279
 ls_scf                               1  3.0    0.000    0.001   91.865   91.868
 dbcsr_multiply_generic             111  6.7    0.015    0.016   76.719   76.986
 ls_scf_main                          1  4.0    0.000    0.001   57.553   57.558
 multiply_cannon                    111  7.7    0.050    0.080   52.809   56.527
 multiply_cannon_loop               111  8.7    0.099    0.106   49.252   53.115
 density_matrix_trs4                  2  5.0    0.002    0.003   51.636   51.871
 mp_waitall_1                      7374 11.0   23.803   32.960   23.803   32.960
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.753   30.755
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   29.614   29.679
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.216   27.237
 multiply_cannon_multrec            888  9.7   12.508   15.587   21.023   24.654
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.076   22.449
 make_m2s                           222  7.7    0.006    0.007   17.109   18.335
 make_images                        222  8.7    1.970    2.293   17.071   18.295
 hybrid_alltoall_any                227 10.6    0.621    2.875    9.260   10.847
 make_images_data                   222  9.7    0.003    0.004    9.662   10.716
 dbcsr_mm_accdrv_process           3754 10.4    0.251    0.418    8.030    9.229
 mp_sum_l                           807  5.4    5.259    9.195    5.259    9.195
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.661    8.811    7.661    8.811
 multiply_cannon_sync_h2d           888  9.7    6.015    7.339    6.015    7.339
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.685    7.186
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.961    7.058
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.464    6.881
 mp_irecv_dv                       2335 11.1    2.450    6.836    2.450    6.836
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.986    5.221
 arnoldi_extremal                     4  6.8    0.000    0.000    5.137    5.166
 arnoldi_normal_ev                    4  7.8    0.001    0.006    5.137    5.166
 build_subspace                      16  8.4    0.014    0.020    4.826    4.835
 calculate_norms                   1584  9.8    4.294    4.737    4.294    4.737
 mp_allgather_i34                   111  8.7    1.385    3.810    1.385    3.810
 dbcsr_matrix_vector_mult           304  9.0    0.005    0.016    3.455    3.781
 dbcsr_matrix_vector_mult_local     304 10.0    3.018    3.591    3.020    3.593
 ls_scf_post                          1  4.0    0.000    0.000    3.558    3.563
 ls_scf_store_result                  1  5.0    0.000    0.000    3.309    3.386
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.720    2.813
 make_images_sizes                  222  9.7    0.000    0.000    1.151    2.397
 mp_alltoall_i44                    222 10.7    1.151    2.396    1.151    2.396
 dbcsr_sort_data                    325 11.1    1.854    2.134    1.854    2.134
 make_images_pack                   222  9.7    1.816    2.123    1.819    2.125
 dbcsr_data_release                9322 10.9    1.312    1.896    1.312    1.896
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.925000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2167.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               3.344245E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266696.
 MP_Allreduce         3058                  13371.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_ISendRecv          138                  86400.
 MP_Wait               600
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.073    0.161   97.321   97.322
 qs_energies                          1  2.0    0.000    0.000   96.538   96.557
 ls_scf                               1  3.0    0.000    0.001   94.891   94.910
 dbcsr_multiply_generic             111  6.7    0.017    0.023   78.697   78.963
 ls_scf_main                          1  4.0    0.001    0.008   58.961   58.962
 multiply_cannon                    111  7.7    0.063    0.136   51.683   56.067
 density_matrix_trs4                  2  5.0    0.002    0.003   52.884   53.045
 multiply_cannon_loop               111  8.7    0.114    0.126   46.583   49.644
 ls_scf_init_scf                      1  4.0    0.000    0.002   32.657   32.660
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   31.503   31.570
 mp_waitall_1                      6438 11.0   22.801   29.621   22.801   29.621
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.009   29.021
 multiply_cannon_multrec           1332  9.7   14.206   17.354   22.032   24.595
 make_m2s                           222  7.7    0.007    0.008   21.152   22.605
 make_images                        222  8.7    3.130    3.593   21.101   22.557
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.325   17.626
 make_images_data                   222  9.7    0.004    0.004   11.823   13.491
 hybrid_alltoall_any                227 10.6    0.796    3.777   11.122   12.941
 dbcsr_mm_accdrv_process           3641 10.4    0.194    0.373    7.469    8.972
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.096    8.555    7.096    8.555
 mp_sum_l                           807  5.4    4.277    7.525    4.277    7.525
 multiply_cannon_sync_h2d          1332  9.7    5.507    6.646    5.507    6.646
 multiply_cannon_metrocomm4        1110  9.7    0.004    0.006    2.057    6.011
 mp_irecv_dv                       3229 10.9    2.035    5.936    2.035    5.936
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.249    5.875
 arnoldi_extremal                     4  6.8    0.000    0.000    5.302    5.317
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.302    5.317
 build_subspace                      16  8.4    0.014    0.021    4.959    4.965
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.596    4.824
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.475    4.814
 mp_allgather_i34                   111  8.7    2.218    4.544    2.218    4.544
 calculate_norms                   2376  9.8    4.171    4.455    4.171    4.455
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.016    3.626    3.936
 dbcsr_matrix_vector_mult_local     304 10.0    3.187    3.683    3.189    3.685
 dbcsr_sort_data                    658 11.4    3.073    3.406    3.073    3.406
 ls_scf_post                          1  4.0    0.005    0.020    3.272    3.292
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.815    3.130
 dbcsr_merge_single_wm              555 10.7    0.537    0.668    2.807    3.122
 ls_scf_store_result                  1  5.0    0.000    0.000    2.998    3.070
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.915    2.960
 dbcsr_data_release               10477 10.7    1.585    2.453    1.585    2.453
 dbcsr_finalize                     304  7.8    0.049    0.061    1.807    2.009
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.322000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2747.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               4.640678E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265558.
 MP_Allreduce         3049                  15663.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_ISendRecv           90                 115200.
 MP_Wait               573
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.054    0.074   98.987   98.988
 qs_energies                          1  2.0    0.000    0.000   98.145   98.150
 ls_scf                               1  3.0    0.000    0.000   96.231   96.235
 dbcsr_multiply_generic             111  6.7    0.017    0.018   77.895   78.045
 ls_scf_main                          1  4.0    0.000    0.000   61.927   61.928
 multiply_cannon                    111  7.7    0.084    0.124   55.155   61.030
 density_matrix_trs4                  2  5.0    0.002    0.003   54.924   55.021
 multiply_cannon_loop               111  8.7    0.069    0.079   50.554   52.673
 mp_waitall_1                      5481 11.0   26.052   32.970   26.052   32.970
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.707   30.713
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.495   29.564
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   27.329   27.342
 multiply_cannon_multrec            444  9.7   14.093   16.325   21.104   24.241
 make_m2s                           222  7.7    0.004    0.005   17.463   20.008
 make_images                        222  8.7    3.714    4.423   17.401   19.947
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.089   16.267
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    5.966   14.660
 make_images_data                   222  9.7    0.003    0.004    9.800   12.201
 hybrid_alltoall_any                227 10.6    0.793    3.771    9.605   12.027
 multiply_cannon_sync_h2d           444  9.7    6.465    8.650    6.465    8.650
 dbcsr_mm_accdrv_process           3003 10.4    0.175    0.335    6.715    7.857
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.401    7.507    6.401    7.507
 mp_allgather_i34                   111  8.7    2.829    7.008    2.829    7.008
 mp_sum_l                           807  5.4    3.327    6.375    3.327    6.375
 arnoldi_extremal                     4  6.8    0.000    0.000    5.897    5.910
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.897    5.910
 build_subspace                      16  8.4    0.015    0.020    5.506    5.516
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.397    4.941
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.614    4.772
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.674    4.522
 mp_irecv_dv                       1241 11.2    1.657    4.503    1.657    4.503
 dbcsr_matrix_vector_mult           304  9.0    0.007    0.016    4.219    4.428
 dbcsr_matrix_vector_mult_local     304 10.0    3.693    4.161    3.695    4.163
 calculate_norms                    792  9.8    3.540    3.660    3.540    3.660
 ls_scf_post                          1  4.0    0.000    0.000    3.597    3.602
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.394    3.477
 ls_scf_store_result                  1  5.0    0.000    0.000    3.373    3.425
 make_images_sizes                  222  9.7    0.000    0.000    1.017    3.306
 mp_alltoall_i44                    222 10.7    1.017    3.306    1.017    3.306
 dbcsr_finalize                     304  7.8    0.062    0.078    2.207    2.322
 dbcsr_merge_all                    275  8.9    0.474    0.535    2.053    2.155
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.988000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdee58b7a5e240d23ead32de5f87cde65b0b6616_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               8.734573E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284111.
 MP_Allreduce         3043                  21950.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_ISendRecv           84                 732600.
 MP_Wait               309
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.081    0.098  108.006  108.007
 qs_energies                          1  2.0    0.000    0.000  106.590  106.610
 ls_scf                               1  3.0    0.000    0.000  103.704  103.722
 dbcsr_multiply_generic             111  6.7    0.023    0.028   77.816   77.932
 ls_scf_main                          1  4.0    0.000    0.000   65.962   65.964
 density_matrix_trs4                  2  5.0    0.002    0.003   57.086   57.147
 multiply_cannon                    111  7.7    0.140    0.231   49.931   51.484
 multiply_cannon_loop               111  8.7    0.067    0.069   46.498   47.619
 ls_scf_init_scf                      1  4.0    0.000    0.000   34.066   34.067
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.733   32.749
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.922   29.935
 mp_waitall_1                      4569 11.1   22.381   26.320   22.381   26.320
 make_m2s                           222  7.7    0.005    0.005   24.071   25.030
 make_images                        222  8.7    4.579    4.946   23.965   24.922
 multiply_cannon_multrec            444  9.7   17.870   18.606   22.450   23.135
 hybrid_alltoall_any                227 10.6    1.657    3.614   13.035   15.871
 make_images_data                   222  9.7    0.003    0.003   13.277   15.681
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.505   11.238
 multiply_cannon_sync_h2d           444  9.7    8.851    8.914    8.851    8.914
 arnoldi_extremal                     4  6.8    0.000    0.000    7.443    7.458
 arnoldi_normal_ev                    4  7.8    0.004    0.011    7.443    7.457
 build_subspace                      16  8.4    0.026    0.036    6.887    6.901
 dbcsr_matrix_vector_mult           304  9.0    0.009    0.025    5.533    5.680
 dbcsr_matrix_vector_mult_local     304 10.0    5.042    5.353    5.045    5.355
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.010    5.259
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.832    4.927
 dbcsr_mm_accdrv_process           1814 10.4    0.184    0.314    4.418    4.542
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.121    4.248    4.121    4.248
 ls_scf_post                          1  4.0    0.000    0.000    3.675    3.693
 make_images_sizes                  222  9.7    0.000    0.000    1.465    3.680
 mp_alltoall_i44                    222 10.7    1.464    3.680    1.464    3.680
 ls_scf_store_result                  1  5.0    0.000    0.000    3.417    3.431
 mp_allgather_i34                   111  8.7    1.069    3.296    1.069    3.296
 calculate_norms                    792  9.8    3.239    3.277    3.239    3.277
 dbcsr_finalize                     304  7.8    0.082    0.090    3.089    3.149
 dbcsr_merge_all                    275  8.9    0.893    0.918    2.875    2.924
 dbcsr_complete_redistribute          5  7.6    1.451    1.486    2.786    2.920
 dbcsr_data_release               12724 10.6    2.330    2.870    2.330    2.870
 qs_energies_init_hamiltonians        1  3.0    0.002    0.002    2.856    2.856
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.436    2.590
 dbcsr_sort_data                    325 11.1    2.441    2.504    2.441    2.504
 dbcsr_new_transposed                 4  7.5    0.244    0.252    2.265    2.287
 dbcsr_frobenius_norm                74  6.6    2.059    2.141    2.204    2.249
 mp_sum_l                           807  5.4    1.497    2.235    1.497    2.235
 dbcsr_add_d                        103  6.2    0.000    0.000    2.134    2.207
 dbcsr_add_anytype                  103  7.2    0.859    0.892    2.134    2.207
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.193    2.195
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.007000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6968.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: fdee58b7a5e240d23ead32de5f87cde65b0b6616
Summary: empty
Status: OK