SHELL=/bin/bash
HYDRA_BSTRAP_SUBTREE_SIZE=1
TBBROOT=/cluster/intel/oneapi/2024.0.0/tbb/2021.11
HYDRA_IP_VERSION=2
PMI_SIZE=16
HYDRA_BSTRAP_DOWNSTREAM_CONTROL=
HYDRA_BSTRAP_DEBUG=0
SLURM_STEP_NUM_TASKS=1
PMI_FD=61
SLURM_JOB_USER=eoseret
SLURM_TASKS_PER_NODE=1
SLURM_JOB_UID=88000178
HISTCONTROL=ignoredups
SLURM_CPU_BIND=quiet,none
SLURM_TASK_PID=13988
SLURM_MEM_BIND_LIST=
__MODULES_LMALTNAME=tbb/latest&as|tbb/default:compiler-rt/latest&as|compiler-rt/default:mkl/latest&as|mkl/default:mpi/latest&as|mpi/default
PKG_CONFIG_PATH=/cluster/intel/oneapi/2024.0.0/mkl/2024.0/lib/pkgconfig
SLURM_LOCALID=0
I_MPI_INFO_LCPU=384
SLURM_SUBMIT_DIR=/home/eoseret/gromacs-2024.2/tests/ion
SLURM_CPU_BIND_VERBOSE=quiet
HOSTNAME=frontend.benchmarkcenter.megware.com
HISTSIZE=1000
I_MPI_INFO_STATE=0
SLURMD_NODENAME=ins01
HYDRA_BSTRAP_DOWNSTREAM_PID=
I_MPI_FABRICS=shm
SLURM_JOB_START_TIME=1722607507
I_MPI_INFO_VEND=3
I_MPI_INFO_MODE=775
TERMCAP=SC|screen.xterm-256color|VT 100/ANSI X3.64 virtual terminal:DO=\E[%dB:LE=\E[%dD:RI=\E[%dC:UP=\E[%dA:bs:bt=\E[Z:cd=\E[J:ce=\E[K:cl=\E[H\E[J:cm=\E[%i%d;%dH:ct=\E[3g:do=^J:nd=\E[C:pt:rc=\E8:rs=\Ec:sc=\E7:st=\EH:up=\EM:le=^H:bl=^G:cr=^M:it#8:ho=\E[H:nw=\EE:ta=^I:is=\E)0:li#24:co#80:am:xn:xv:LP:sr=\EM:al=\E[L:AL=\E[%dL:cs=\E[%i%d;%dr:dl=\E[M:DL=\E[%dM:dc=\E[P:DC=\E[%dP:im=\E[4h:ei=\E[4l:mi:IC=\E[%d@:ks=\E[?1h\E=:ke=\E[?1l\E>:vi=\E[?25l:ve=\E[34h\E[?25h:vs=\E[34l:ti=\E[?1049h:te=\E[?1049l:us=\E[4m:ue=\E[24m:so=\E[3m:se=\E[23m:mb=\E[5m:md=\E[1m:mh=\E[2m:mr=\E[7m:me=\E[m:ms:Co#8:pa#64:AF=\E[3%dm:AB=\E[4%dm:op=\E[39;49m:AX:vb=\Eg:G0:as=\E(0:ae=\E(B:ac=\140\140aaffggjjkkllmmnnooppqqrrssttuuvvwwxxyyzz{{||}}~~..--++,,hhII00:po=\E[5i:pf=\E[4i:Km=\E[<:k0=\E[10~:k1=\EOP:k2=\EOQ:k3=\EOR:k4=\EOS:k5=\E[15~:k6=\E[17~:k7=\E[18~:k8=\E[19~:k9=\E[20~:k;=\E[21~:F1=\E[23~:F2=\E[24~:kB=\E[Z:kh=\E[1~:@1=\E[1~:kH=\E[4~:@7=\E[4~:kN=\E[6~:kP=\E[5~:kI=\E[2~:kD=\E[3~:ku=\EOA:kd=\EOB:kr=\EOC:kl=\EOD:km:
HYDRA_LAUNCHER_EXTRA_ARGS=--external-launcher
HYDRA_BSTRAP_PROXY_ID=0
I_MPI_INFO_NUMA_NODE_NUM=8
SLURM_STEP_NODELIST=ins01
__MODULES_SHARE_LD_LIBRARY_PATH=:1
HYDRA_BSTRAP_DOWNSTREAM_STDOUT=
I_MPI_INFO_C_NAME=Unknown
I_MPI_ROOT=/cluster/intel/oneapi/2024.0.0/mpi/2021.11
WINDOW=0
HYDRA_BSTRAP_UPSTREAM_FD=3
SLURM_CLUSTER_NAME=benchmarkcenter.megware.com
SLURM_JOB_END_TIME=1723817107
SLURM_CPUS_ON_NODE=384
FI_PROVIDER_PATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/libfabric/lib/prov:/usr/lib64/libfabric
DIAGUTIL_PATH=/cluster/intel/oneapi/2024.0.0/compiler/2024.0/etc/compiler/sys_check/sys_check.sh
SLURM_UMASK=0022
I_MPI_BIND_WIN_ALLOCATE=localalloc
SLURM_JOB_CPUS_PER_NODE=384
HYDRA_BSTRAP_NUM_DOWNSTREAM_PROXIES=0
HYDRA_BSTRAP_DOWNSTREAM_STDERR=
PWD=/home/eoseret/gromacs-2024.2/tests/ion
PRTE_MCA_plm_slurm_args=--external-launcher
SLURM_GTIDS=0
LOGNAME=eoseret
XDG_SESSION_TYPE=tty
SLURM_JOB_PARTITION=CPU_9654
I_MPI_INTERNAL_MEM_POLICY=default
MODULESHOME=/usr/share/Modules
MANPATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/share/man
I_MPI_INFO_FLGDEXT=268435472
HYDRA_BSTRAP_DOWNSTREAM_HOSTS=
I_MPI_INFO_CACHE3=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7
I_MPI_INFO_CACHE2=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191
I_MPI_INFO_CACHE1=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191
SLURM_JOB_NUM_NODES=1
SLURM_OVERLAP=1
SRUN_DEBUG=3
_=/usr/bin/env
SLURM_STEPID=6
HYDRA_BSTRAP_NUM_LAUNCHES=-1
SLURM_CPU_BIND_LIST=
I_MPI_INFO_CACHES=3
SLURM_JOBID=25745
SLURM_JOB_QOS=normal
SLURM_LAUNCH_NODE_IPADDR=13.37.68.1
I_MPI_HYDRA_BOOTSTRAP_EXEC_EXTRA_ARGS=--external-launcher
MOTD_SHOWN=pam
HOME=/home/eoseret
LANG=C.UTF-8
I_MPI_HYDRA_UUID=564c0000-093c-3240-b41e-0600de9cf21d
SLURM_CPU_BIND_TYPE=none
SLURM_MEM_BIND_VERBOSE=quiet
LS_COLORS=rs=0:di=01;34:ln=01;36:mh=00:pi=40;33:so=01;35:do=01;35:bd=40;33;01:cd=40;33;01:or=40;31;01:mi=01;37;41:su=37;41:sg=30;43:ca=30;41:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arc=01;31:*.arj=01;31:*.taz=01;31:*.lha=01;31:*.lz4=01;31:*.lzh=01;31:*.lzma=01;31:*.tlz=01;31:*.txz=01;31:*.tzo=01;31:*.t7z=01;31:*.zip=01;31:*.z=01;31:*.dz=01;31:*.gz=01;31:*.lrz=01;31:*.lz=01;31:*.lzo=01;31:*.xz=01;31:*.zst=01;31:*.tzst=01;31:*.bz2=01;31:*.bz=01;31:*.tbz=01;31:*.tbz2=01;31:*.tz=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.war=01;31:*.ear=01;31:*.sar=01;31:*.rar=01;31:*.alz=01;31:*.ace=01;31:*.zoo=01;31:*.cpio=01;31:*.7z=01;31:*.rz=01;31:*.cab=01;31:*.wim=01;31:*.swm=01;31:*.dwm=01;31:*.esd=01;31:*.jpg=01;35:*.jpeg=01;35:*.mjpg=01;35:*.mjpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.svg=01;35:*.svgz=01;35:*.mng=01;35:*.pcx=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.m2v=01;35:*.mkv=01;35:*.webm=01;35:*.webp=01;35:*.ogm=01;35:*.mp4=01;35:*.m4v=01;35:*.mp4v=01;35:*.vob=01;35:*.qt=01;35:*.nuv=01;35:*.wmv=01;35:*.asf=01;35:*.rm=01;35:*.rmvb=01;35:*.flc=01;35:*.avi=01;35:*.fli=01;35:*.flv=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.yuv=01;35:*.cgm=01;35:*.emf=01;35:*.ogv=01;35:*.ogx=01;35:*.aac=01;36:*.au=01;36:*.flac=01;36:*.m4a=01;36:*.mid=01;36:*.midi=01;36:*.mka=01;36:*.mp3=01;36:*.mpc=01;36:*.ogg=01;36:*.ra=01;36:*.wav=01;36:*.oga=01;36:*.opus=01;36:*.spx=01;36:*.xspf=01;36:
MPI_LOCALRANKID=15
SLURMD_DEBUG=2
I_MPI_PIN_RESPECT_HCA=no
__MODULES_LMPREREQ=mkl/latest&tbb&compiler-rt
__MODULES_LMCONFLICT=mpi/latest&modulefiles32&modulefiles
SLURM_PROCID=0
I_MPI_INFO_NUMA_NODE_MAP=,mlx5_0:7
TMPDIR=/tmp
CMAKE_PREFIX_PATH=/cluster/intel/oneapi/2024.0.0/mkl/2024.0/lib/cmake:/cluster/intel/oneapi/2024.0.0/tbb/2021.11
I_MPI_INFO_DESC=536870912
SLURM_NTASKS=1
SLURM_TOPOLOGY_ADDR=ins01
GFORTRAN_UNBUFFERED_PRECONNECTED=y
SSH_CONNECTION=67.79.27.228 50596 89.187.205.251 22
I_MPI_INFO_SERIAL=0000
__MODULES_LMTAG=tbb/latest&auto-loaded:compiler-rt/latest&auto-loaded
SLURM_DISTRIBUTION=cyclic
CMPLR_ROOT=/cluster/intel/oneapi/2024.0.0/compiler/2024.0
I_MPI_PIN_INFO=x180,181,182,183,184,185,186,187,188,189,190,191,372,373,374,375,376,377,378,379,380,381,382,383
I_MPI_INFO_CACHE_SIZE=32768,1048576,33554432
HYDRA_BSTRAP_LOCALHOST=ins01
I_MPI_INFO_FLGCEXT=4284382
HYDRA_BSTRAP_NODE_ID=0
SLURM_TOPOLOGY_ADDR_PATTERN=node
I_MPI_HYDRA_TOPOLIB=hwloc
I_MPI_INFO_SIGN=10555153
SLURM_SRUN_COMM_HOST=13.37.0.1
XDG_SESSION_CLASS=user
I_MPI_INFO_NP=2
TERM=screen.xterm-256color
WORK=/beegfs/hackathon/users/eoseret/
I_MPI_INFO_NC=192
CPLUS_INCLUDE_PATH=/cluster/comp/aocc/4.1.0/include
LESSOPEN=||/usr/bin/lesspipe.sh %s
USER=eoseret
LIBRARY_PATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/libfabric/lib:/cluster/intel/oneapi/2024.0.0/mpi/2021.11/lib:/cluster/intel/oneapi/2024.0.0/mkl/2024.0/lib:/cluster/intel/oneapi/2024.0.0/tbb/2021.11/lib:/cluster/comp/aocc/4.1.0/lib32:/cluster/comp/aocc/4.1.0/lib:/usr/lib64:/usr/lib
SLURM_NODELIST=ins01
SLURM_SRUN_COMM_PORT=34505
MODULES_RUN_QUARANTINE=LD_LIBRARY_PATH LD_PRELOAD
LOADEDMODULES=comp/aocc/4.1.0:intel-oneapi/2024.0.0:tbb/latest:compiler-rt/latest:mkl/latest:mpi/latest
SLURM_STEP_ID=6
SLURM_PRIO_PROCESS=0
I_MPI_INFO_CORE=0,1,2,3,4,5,6,7,32,33,34,35,36,37,38,39,64,65,66,67,68,69,70,71,16,17,18,19,20,21,22,23,48,49,50,51,52,53,54,55,80,81,82,83,84,85,86,87,24,25,26,27,28,29,30,31,56,57,58,59,60,61,62,63,88,89,90,91,92,93,94,95,8,9,10,11,12,13,14,15,40,41,42,43,44,45,46,47,72,73,74,75,76,77,78,79,0,1,2,3,4,5,6,7,32,33,34,35,36,37,38,39,64,65,66,67,68,69,70,71,16,17,18,19,20,21,22,23,48,49,50,51,52,53,54,55,80,81,82,83,84,85,86,87,24,25,26,27,28,29,30,31,56,57,58,59,60,61,62,63,88,89,90,91,92,93,94,95,8,9,10,11,12,13,14,15,40,41,42,43,44,45,46,47,72,73,74,75,76,77,78,79,0,1,2,3,4,5,6,7,32,33,34,35,36,37,38,39,64,65,66,67,68,69,70,71,16,17,18,19,20,21,22,23,48,49,50,51,52,53,54,55,80,81,82,83,84,85,86,87,24,25,26,27,28,29,30,31,56,57,58,59,60,61,62,63,88,89,90,91,92,93,94,95,8,9,10,11,12,13,14,15,40,41,42,43,44,45,46,47,72,73,74,75,76,77,78,79,0,1,2,3,4,5,6,7,32,33,34,35,36,37,38,39,64,65,66,67,68,69,70,71,16,17,18,19,20,21,22,23,48,49,50,51,52,53,54,55,80,81,82,83,84,85,86,87,24,25,26,27,28,29,30,31,56,57,58,59,60,61,62,63,88,89,90,91,92,93,94,95,8,9,10,11,12,13,14,15,40,41,42,43,44,45,46,47,72,73,74,75,76,77,78,79
SLURM_NPROCS=1
SHLVL=4
SLURM_NNODES=1
HYDRA_LAUNCH_TYPE=0
XDG_SESSION_ID=1237
I_MPI_RETURN_WIN_MEM_NUMA=7,7
SLURM_SUBMIT_HOST=frontend.benchmarkcenter.megware.com
PMI_RANK=15
MPI_LOCALNRANKS=16
CLASSPATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/share/java/mpi.jar
LD_LIBRARY_PATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/libfabric/lib:/cluster/intel/oneapi/2024.0.0/mpi/2021.11/lib:/cluster/intel/oneapi/2024.0.0/mkl/2024.0/lib:/cluster/intel/oneapi/2024.0.0/compiler/2024.0/opt/compiler/lib:/cluster/intel/oneapi/2024.0.0/compiler/2024.0/lib:/cluster/intel/oneapi/2024.0.0/tbb/2021.11/lib:/cluster/comp/aocc/4.1.0/lib32:/cluster/comp/aocc/4.1.0/lib:/cluster/comp/aocc/4.1.0/ompd:/usr/lib64:/usr/lib:/home/eoseret/MAQAO/lib:
I_MPI_INFO_FLGD=395049983
I_MPI_INFO_FLGB=-239102039
I_MPI_INFO_FLGC=2130326027
XDG_RUNTIME_DIR=/run/user/88000178
SLURM_JOB_ID=25745
SLURM_NODEID=0
SLURM_STEP_NUM_NODES=1
SSH_CLIENT=67.79.27.228 50596 22
__MODULES_LMINIT=module use --append /usr/share/Modules/modulefiles:module use --append /etc/modulefiles:module use --append /usr/share/modulefiles:module use --append /cluster/modulefiles
MKLROOT=/cluster/intel/oneapi/2024.0.0/mkl/2024.0
DEBUGINFOD_URLS=https://debuginfod.centos.org/
HYDRA_BSTRAP_PGID=0
I_MPI_PIN_MAPPING=16:0 0,1 12,2 24,3 36,4 48,5 60,6 72,7 84,8 96,9 108,10 120,11 132,12 144,13 156,14 168,15 180
I_MPI_INFO_PACK=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
OMP_NUM_THREADS=1
HYDRA_BSTRAP_TREE_WIDTH=16
which_declare=declare -f
SLURM_STEP_TASKS_PER_NODE=1
I_MPI_MPIRUN=mpirun
I_MPI_INFO_CACHE_SHARE=2,2,16
HYDRA_BSTRAP_LAUNCHER=slurm
XDG_DATA_DIRS=/home/eoseret/.local/share/flatpak/exports/share:/var/lib/flatpak/exports/share:/usr/local/share:/usr/share
NLSPATH=/cluster/intel/oneapi/2024.0.0/mkl/2024.0/share/locale/%l_%t/%N
SLURM_CONF=/etc/slurm/slurm.conf
PATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/libfabric/bin:/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin:/cluster/comp/aocc/4.1.0/bin:/cluster/comp/aocc/4.1.0/share/opt-viewer:/home/eoseret/ninja_bin:/home/eoseret/ninja_bin:/home/eoseret/.local/bin:/home/eoseret/bin:/usr/share/Modules/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin
STY=861525.pts-11.frontend
SLURM_MEM_BIND=quiet,none
SLURM_JOB_NAME=maqao_2.20.7
MODULEPATH=/cluster/intel/oneapi/2024.0.0/modulefiles:/usr/share/Modules/modulefiles:/etc/modulefiles:/usr/share/modulefiles:/cluster/modulefiles
I_MPI_INFO_BRAND=AMD EPYC 9654 96-Core Processor
SLURM_NTASKS_PER_NODE=1
_LMFILES_=/cluster/modulefiles/comp/aocc/4.1.0:/cluster/modulefiles/intel-oneapi/2024.0.0:/cluster/intel/oneapi/2024.0.0/modulefiles/tbb/latest:/cluster/intel/oneapi/2024.0.0/modulefiles/compiler-rt/latest:/cluster/intel/oneapi/2024.0.0/modulefiles/mkl/latest:/cluster/intel/oneapi/2024.0.0/modulefiles/mpi/latest
DBUS_SESSION_BUS_ADDRESS=unix:path=/run/user/88000178/bus
SLURM_MEM_BIND_TYPE=none
C_INCLUDE_PATH=/cluster/comp/aocc/4.1.0/include
MAIL=/var/spool/mail/eoseret
SSH_TTY=/dev/pts/11
SLURM_JOB_GROUP=eoseret
MAQAO_TUTO=/beegfs/hackathon/MAQAO
SLURM_STEP_LAUNCHER_PORT=34505
OMPI_MCA_plm_slurm_args=--external-launcher
SLURM_JOB_GID=88000178
CPATH=/cluster/intel/oneapi/2024.0.0/mpi/2021.11/include:/cluster/intel/oneapi/2024.0.0/mkl/2024.0/include:/cluster/intel/oneapi/2024.0.0/tbb/2021.11/include
I_MPI_INFO_THREAD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
OLDPWD=/home/eoseret/gromacs-2024.2/tests/ion
SLURM_JOB_NODELIST=ins01
MODULES_CMD=/usr/share/Modules/libexec/modulecmd.tcl
I_MPI_HYDRA_BOOTSTRAP=slurm
BASH_FUNC_ml%%=() { module ml "$@"
}
BASH_FUNC_which%%=() { ( alias;
eval ${which_declare} ) | /usr/bin/which --tty-only --read-alias --read-functions --show-tilde --show-dot $@
}
BASH_FUNC_module%%=() { local _mlredir=1;
if [ -n "${MODULES_REDIRECT_OUTPUT+x}" ]; then
if [ "$MODULES_REDIRECT_OUTPUT" = '0' ]; then
_mlredir=0;
else
if [ "$MODULES_REDIRECT_OUTPUT" = '1' ]; then
_mlredir=1;
fi;
fi;
fi;
case " $@ " in
*' --no-redirect '*)
_mlredir=0
;;
*' --redirect '*)
_mlredir=1
;;
esac;
if [ $_mlredir -eq 0 ]; then
_module_raw "$@";
else
_module_raw "$@" 2>&1;
fi
}
BASH_FUNC__module_raw%%=() { eval "$(/usr/bin/tclsh '/usr/share/Modules/libexec/modulecmd.tcl' bash "$@")";
_mlstatus=$?;
return $_mlstatus
}
Name | Module | Coverage (%) | Time (s) |
---|---|---|---|
►void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (... | libgromacs_mpi.so.9.0.0 | 46.70 | 38.59 |
►Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0 | 45.51 | 37.61 | |
○Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.0 | 43.06 | 35.58 | |
○Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 1.71 | 1.41 | |
○Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.0 | 0.67 | 0.56 | |
○Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 | |
►void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (... | libgromacs_mpi.so.9.0.0 | 8.34 | 6.90 |
►Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0 | 8.20 | 6.78 | |
○Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.0 | 7.82 | 6.46 | |
○Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 | |
○Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.0 | 0.12 | 0.10 | |
○Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○ADIOI_GEN_SetLockDirect64 | libmpi.so.12.0.0 | 8.01 | 6.62 |
○MPIDI_SHMGR_Gather | libmpi.so.12.0.0 | 6.59 | 5.45 |
○gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | libgromacs_mpi.so.9.0.0 | 2.68 | 2.22 |
○.omp_outlined..2 | libgromacs_mpi.so.9.0.0 | 2.49 | 2.06 |
►fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | libgromacs_mpi.so.9.0.0 | 1.94 | 1.61 |
►Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0 | 1.72 | 1.42 | |
►Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0 | 0.62 | 0.52 | |
►Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0 | 0.62 | 0.52 | |
►Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0 | 0.62 | 0.52 | |
○Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.0 | 0.60 | 0.50 | |
○Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
►Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0 | 0.60 | 0.49 | |
►Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0 | 0.60 | 0.49 | |
►Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0 | 0.59 | 0.49 | |
○Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.0 | 0.34 | 0.28 | |
○Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.20 | |
○Loop 17637 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0 | 0.50 | 0.41 | |
►Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0 | 0.50 | 0.41 | |
►Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0 | 0.50 | 0.41 | |
○Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 | |
○Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.0 | 0.24 | 0.20 | |
○Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►.omp_outlined..9#0x65dd70 | libgromacs_mpi.so.9.0.0 | 1.88 | 1.56 |
►Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 1.00 | 0.82 | |
►Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0 | 0.87 | 0.72 | |
►Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0 | 0.87 | 0.72 | |
○Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.0 | 0.39 | 0.32 | |
○Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.0 | 0.33 | 0.27 | |
○Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.0 | 0.15 | 0.13 | |
►Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
○Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 | |
○Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1779 - stl_algobase.h:911-912 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○MPIR_Progress_hook_exec_on_vci | libmpi.so.12.0.0 | 1.71 | 1.42 |
○f64xsubf128 | libm.so.6 | 1.55 | 1.29 |
○energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*) | libgromacs_mpi.so.9.0.0 | 1.54 | 1.27 |
○erfcf | libm.so.6 | 1.13 | 0.94 |
►void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 1.04 | 0.86 |
►Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0 | 1.01 | 0.83 | |
○Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.0 | 1.01 | 0.83 | |
►gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding | libgromacs_mpi.so.9.0.0 | 0.88 | 0.73 |
○Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.0 | 0.78 | 0.65 | |
○Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.0 | 0.10 | 0.09 | |
○I_MPI_memcpy_multipage_sse | libmpi.so.12.0.0 | 0.84 | 0.70 |
○MPID_Progress_wait | libmpi.so.12.0.0 | 0.84 | 0.70 |
○mkl_dft_def_owns_cRadix4FwdNorm_32fc | libmkl_def.so.2 | 0.59 | 0.49 |
►solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | libgromacs_mpi.so.9.0.0 | 0.57 | 0.47 |
►Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0 | 0.48 | 0.40 | |
○Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.0 | 0.10 | 0.09 | |
○Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.0 | 0.10 | 0.09 | |
○Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 | |
○Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 | |
○Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.04 | |
○Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 17456 - pme_solve.cpp:442-453 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○impi_shm_heap_progress | libmpi.so.12.0.0 | 0.54 | 0.45 |
○mkl_dft_def_ownscDftFwd_Prime8_32fc | libmkl_def.so.2 | 0.48 | 0.39 |
►copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | libgromacs_mpi.so.9.0.0 | 0.46 | 0.38 |
○Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.0 | 0.31 | 0.26 | |
○mkl_dft_def_ownscDftInv_Prime8_32fc | libmkl_def.so.2 | 0.44 | 0.36 |
○__memset_avx512_unaligned_erms | libc.so.6 | 0.42 | 0.35 |
►.omp_outlined..70 | libgromacs_mpi.so.9.0.0 | 0.39 | 0.32 |
○Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.0 | 0.33 | 0.27 | |
○Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.05 | |
►.omp_outlined.#0xc138b0 | libgromacs_mpi.so.9.0.0 | 0.39 | 0.32 |
►Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0 | 0.39 | 0.32 | |
○Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.0 | 0.39 | 0.32 | |
○MPIDI_SHMI_progress | libmpi.so.12.0.0 | 0.38 | 0.31 |
○mkl_dft_def_owns_cRadix4InvNorm_32fc | libmkl_def.so.2 | 0.36 | 0.29 |
►energyDrift(gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.34 | 0.28 |
►Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0 | 0.34 | 0.28 | |
○Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0 | 0.34 | 0.28 | |
►do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.33 | 0.27 |
►Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0 | 0.33 | 0.27 | |
○Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.0 | 0.33 | 0.27 | |
○mkl_dft_def_ownscDftInv_Fact3_32fc | libmkl_def.so.2 | 0.33 | 0.27 |
►.omp_outlined..28 | libgromacs_mpi.so.9.0.0 | 0.29 | 0.24 |
►Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0 | 0.28 | 0.24 | |
○Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.0 | 0.28 | 0.24 | |
○mkl_dft_def_ownscDftFwd_Fact3_32fc | libmkl_def.so.2 | 0.27 | 0.22 |
►dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.27 | 0.22 |
○Loop 17420 - pme_redistribute.cpp:436-449 - libgromacs_mpi.so.9.0.0 | 0.27 | 0.22 | |
○MPID_Progress_completion_count_get | libmpi.so.12.0.0 | 0.27 | 0.22 |
○mkl_dft_def_ownscDftInv_Fact4_32fc | libmkl_def.so.2 | 0.26 | 0.21 |
►copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 |
►Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 | |
►Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 | |
○Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.21 | |
○mkl_dft_def_ownscDftFwd_Fact4_32fc | libmkl_def.so.2 | 0.25 | 0.20 |
○mkl_dft_def_owns_cRealRecombine_32f | libmkl_def.so.2 | 0.22 | 0.19 |
►dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | libgromacs_mpi.so.9.0.0 | 0.22 | 0.18 |
►Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0 | 0.22 | 0.18 | |
►Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0 | 0.22 | 0.18 | |
○Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.0 | 0.22 | 0.18 | |
○exp | libm.so.6 | 0.20 | 0.16 |
►.omp_outlined.#0xc0af60 | libgromacs_mpi.so.9.0.0 | 0.19 | 0.16 |
►Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0 | 0.19 | 0.16 | |
○Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.0 | 0.19 | 0.16 | |
○mkl_dft_def_owns_cCcsRecombine_32f | libmkl_def.so.2 | 0.14 | 0.12 |
►.omp_outlined. | libgromacs_mpi.so.9.0.0 | 0.13 | 0.11 |
►Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.10 | |
►Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.10 | |
○Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.10 | |
►copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | libgromacs_mpi.so.9.0.0 | 0.12 | 0.10 |
►Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.09 | |
○Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.09 | |
►.omp_outlined..37 | libgromacs_mpi.so.9.0.0 | 0.10 | 0.09 |
○Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.04 | |
►Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
►dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.10 | 0.08 |
►Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 | |
►Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 | |
○Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 | |
►do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 |
○Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.04 | |
►Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►.omp_outlined..65 | libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 |
○Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 | |
►dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector | libgromacs_mpi.so.9.0.0 | 0.08 | 0.07 |
►Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
►Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
►Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.04 | |
○Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.04 | |
►Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►.omp_outlined..4 | libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 |
►Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
○Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
○mkl_dft_def_ownscDftFwd_PrimeFact_32fc | libmkl_def.so.2 | 0.07 | 0.06 |
►calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 |
○Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.0 | 0.07 | 0.06 | |
►std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::Array... | libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 |
►Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○mkl_dft_def_ownscDftInv_PrimeFact_32fc | libmkl_def.so.2 | 0.06 | 0.05 |
►std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayR... | libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 |
►Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 |
►Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○.omp_outlined.#0xb09d40 | libgromacs_mpi.so.9.0.0 | 0.06 | 0.05 |
○mkl_dft_def_ippsFFTInv_CCSToR_32f | libmkl_def.so.2 | 0.05 | 0.05 |
○unknown_function | libgromacs_mpi.so.9.0.0 | 0.05 | 0.05 |
►gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*,... | libgromacs_mpi.so.9.0.0 | 0.05 | 0.04 |
○Loop 3484 - ga2la.h:158-158 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 | |
○Loop 3499 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3548 - partition.cpp:647-649 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○MPIR_Sendrecv_impl | libmpi.so.12.0.0 | 0.04 | 0.04 |
○I_MPI_memcpy_sse | libmpi.so.12.0.0 | 0.04 | 0.04 |
○DftiComputeForward | libmkl_intel_lp64.so.2 | 0.04 | 0.04 |
○mkl_dft_def_ippsDFTInv_CToC_32fc | libmkl_def.so.2 | 0.04 | 0.03 |
○compute_1d_small_bwd | libmkl_def.so.2 | 0.04 | 0.03 |
○compute_1d_small_fwd | libmkl_def.so.2 | 0.04 | 0.03 |
►gmx::ThreadForceBuffer | libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 |
○Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 | |
○.omp_outlined.#0x6c2070 | libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 |
►wrap_periodic_pmegrid(gmx_pme_t const*, float*) | libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 |
►Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 17317 - pme_grid.cpp:449-455 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 17318 - pme_grid.cpp:451-455 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 17316 - pme_grid.cpp:453-455 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►gmx_sum_qgrid_dd(gmx_pme_t*, float*, int) | libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 |
►Loop 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 |
○Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.03 | |
○DftiComputeBackward | libmkl_intel_lp64.so.2 | 0.03 | 0.03 |
○do_force(_IO_FILE*, t_commrec const*, gmx_multisim_t const*, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::Awh*, gmx_enfrot*, gmx::ImdSession*, pull_t*, long, t_nrnb*, gmx_wallcycle*, gmx_localtop_t const*, float const (*) [3], gmx::ArrayRefWithP... | libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 |
►.omp_outlined..3#0xc01c30 | libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 |
►Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
►Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 | |
○compute_1d_small_bwd | libmkl_def.so.2 | 0.03 | 0.03 |
○void make_exclusions_zone | libgromacs_mpi.so.9.0.0 | 0.03 | 0.03 |
○MPIDIG_send_target_msg_cb | libmpi.so.12.0.0 | 0.03 | 0.03 |
○MPIDIG_send_origin_cb | libmpi.so.12.0.0 | 0.03 | 0.03 |
○MPIDIG_progress_compl_list | libmpi.so.12.0.0 | 0.03 | 0.03 |
○__kmp_serialized_parallel | libomp.so | 0.03 | 0.03 |
○mkl_dft_def_ippsDFTFwd_CToC_32fc | libmkl_def.so.2 | 0.02 | 0.02 |
○getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool) | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○int assignInteractionsForAtom | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
►setup_specat_communication(gmx_domdec_t*, std::vector | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
►Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3253 - domdec_specatomcomm.cpp:503-503 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3255 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○mpi_combiner_2_hcoll_combiner | libmpi.so.12.0.0 | 0.02 | 0.02 |
►Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○__tls_get_addr | ld-linux-x86-64.so.2 | 0.02 | 0.02 |
○.plt.sec@start | libm.so.6 | 0.02 | 0.02 |
○mkl_dft_def_ippsFFTFwd_RToPerm_32f | libmkl_def.so.2 | 0.02 | 0.02 |
○gmx::LegacySimulator::do_md() | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*) | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*) | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○compute_1d_small_fwd | libmkl_def.so.2 | 0.02 | 0.02 |
○MPIR_Waitall | libmpi.so.12.0.0 | 0.02 | 0.02 |
○__GI___libc_free | libc.so.6 | 0.02 | 0.02 |
○MPIU_Selection_find_entry | libmpi.so.12.0.0 | 0.02 | 0.02 |
►Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
►Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
○Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 | |
►Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
○Loop 1788 - grid.cpp:532-539 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►.omp_outlined.#0x69eab0 | libgromacs_mpi.so.9.0.0 | 0.02 | 0.02 |
►Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1577 - domdec_constraints.cpp:226-236 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
►gmx_pme_do(gmx_pme_t*, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○Loop 17204 - pme.cpp:1202-1414 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○nrnbIndex(int) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○mkl_dft_def_transfer_ipp_mkl_error | libmkl_def.so.2 | 0.01 | 0.01 |
○MPID_Progress_idle_timer_tick | libmpi.so.12.0.0 | 0.01 | 0.01 |
○.omp_outlined..17 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○make_dd_indices(gmx_domdec_t*, int) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○__GI___libc_malloc | libc.so.6 | 0.01 | 0.01 |
○Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○MPIDIG_enqueue_unexp | libmpi.so.12.0.0 | 0.01 | 0.01 |
○__kmp_fork_call | libomp.so | 0.01 | 0.01 |
○MPI_Sendrecv | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPI_Irecv | libmpi.so.12.0.0 | 0.01 | 0.01 |
○__kmpc_end_serialized_parallel | libomp.so | 0.01 | 0.01 |
○MPI_Alltoall | libmpi.so.12.0.0 | 0.01 | 0.01 |
○__I_MPI___intel_avx_rep_memcpy | libmpifort.so.12.0.0 | 0.01 | 0.01 |
○mkl_serv_verbose_mode | libmkl_core.so.2 | 0.01 | 0.01 |
○_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
►.omp_outlined..73 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○MPI_Waitall | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPIR_Sendrecv_replace_impl | libmpi.so.12.0.0 | 0.01 | 0.01 |
○pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○MPIR_Request_completion_processing | libmpi.so.12.0.0 | 0.01 | 0.01 |
►globalAtomIndexToMoltypeIndices(gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○int make_bondeds_zone | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○_int_free | libc.so.6 | 0.01 | 0.01 |
►.omp_outlined.#0xbe5d40 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
►Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○__kmp_join_call | libomp.so | 0.01 | 0.01 |
○MPI_Recv | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPI_T_category_get_pvars | libmpi.so.12.0.0 | 0.01 | 0.01 |
○gmx::InMemoryDeserializer::doInt(int*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○do_lookup_x | ld-linux-x86-64.so.2 | 0.01 | 0.01 |