SHELL=/bin/bash
HYDRA_BSTRAP_SUBTREE_SIZE=1
TBBROOT=/cluster/intel/oneapi/2024.0.0/tbb/2021.11
HYDRA_IP_VERSION=2
PMI_SIZE=64
HYDRA_BSTRAP_DOWNSTREAM_CONTROL=
HYDRA_BSTRAP_DEBUG=0
SLURM_STEP_NUM_TASKS=1
PMI_FD=45
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=8
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=dc4e0000-e459-0d4c-b41e-0600a365631a
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=11
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=x33,34,35,225,226,227
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=8
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=1,1
SLURM_SUBMIT_HOST=frontend.benchmarkcenter.megware.com
PMI_RANK=11
MPI_LOCALNRANKS=64
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=64:0 0,1 3,2 6,3 9,4 12,5 15,6 18,7 21,8 24,9 27,10 30,11 33,12 36,13 39,14 42,15 45,16 48,17 51,18 54,19 57,20 60,21 63,22 66,23 69,24 72,25 75,26 78,27 81,28 84,29 87,30 90,31 93,32 96,33 99,34 102,35 105,36 108,37 111,38 114,39 117,40 120,41 123,42 126,43 129,44 132,45 135,46 138,47 141,48 144,49 147,50 150,51 153,52 156,53 159,54 162,55 165,56 168,57 171,58 174,59 177,60 180,61 183,62 186,63 189
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 | 46.79 | 18.60 |
►Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0 | 45.87 | 18.23 | |
○Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.0 | 29.52 | 11.73 | |
○Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.0 | 14.37 | 5.71 | |
○Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 1.17 | 0.47 | |
○Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.82 | 0.33 | |
○MPIDI_SHMGR_Gather | libmpi.so.12.0.0 | 14.02 | 5.57 |
►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 | 8.37 | 3.33 |
►Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0 | 8.25 | 3.28 | |
○Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.0 | 5.20 | 2.06 | |
○Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.0 | 2.65 | 1.05 | |
○Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.21 | 0.09 | |
○Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.0 | 0.19 | 0.07 | |
○ADIOI_GEN_SetLockDirect64 | libmpi.so.12.0.0 | 5.86 | 2.33 |
○f64xsubf128 | libm.so.6 | 3.35 | 1.33 |
○energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*) | libgromacs_mpi.so.9.0.0 | 3.17 | 1.26 |
○erfcf | libm.so.6 | 2.55 | 1.01 |
►.omp_outlined..9#0x65dd70 | libgromacs_mpi.so.9.0.0 | 1.93 | 0.76 |
►Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0 | 0.83 | 0.33 | |
►Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0 | 0.74 | 0.29 | |
►Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0 | 0.74 | 0.29 | |
○Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.0 | 0.40 | 0.16 | |
○Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.0 | 0.23 | 0.09 | |
○Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
►Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
►Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
○Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1766 - 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 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1749 - pairlist.cpp:1279-1282 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 1.06 | 0.42 |
►Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 | |
►Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 | |
○Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 | |
○MPIR_Progress_hook_exec_on_vci | libmpi.so.12.0.0 | 0.97 | 0.38 |
►.omp_outlined..37 | libgromacs_mpi.so.9.0.0 | 0.87 | 0.35 |
○Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.0 | 0.48 | 0.19 | |
►Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.10 | |
○Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.10 | |
►Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 | |
○Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 | |
○Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
►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 | 0.86 | 0.34 |
►Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
►void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.81 | 0.32 |
►Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0 | 0.77 | 0.31 | |
○Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.0 | 0.77 | 0.31 | |
►copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | libgromacs_mpi.so.9.0.0 | 0.74 | 0.30 |
○Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.0 | 0.34 | 0.14 | |
►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 | 0.73 | 0.29 |
○Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.0 | 0.25 | 0.10 | |
►Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
○Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
►energyDrift(gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 |
►Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 | |
○Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0 | 0.65 | 0.26 | |
○MPID_Progress_wait | libmpi.so.12.0.0 | 0.60 | 0.24 |
○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 | 0.49 | 0.20 |
►gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding | libgromacs_mpi.so.9.0.0 | 0.40 | 0.16 |
○Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.0 | 0.39 | 0.16 | |
○Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○impi_shm_heap_progress | libmpi.so.12.0.0 | 0.38 | 0.15 |
○_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 | 0.35 | 0.14 |
►gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.31 | 0.12 |
○Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.0 | 0.31 | 0.12 | |
►dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | libgromacs_mpi.so.9.0.0 | 0.30 | 0.12 |
►Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0 | 0.29 | 0.11 | |
►Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0 | 0.29 | 0.11 | |
○Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.0 | 0.29 | 0.11 | |
○exp | libm.so.6 | 0.28 | 0.11 |
○MPIDI_SHMI_progress | libmpi.so.12.0.0 | 0.26 | 0.11 |
►int assignInteractionsForAtom | libgromacs_mpi.so.9.0.0 | 0.24 | 0.10 |
►Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
►Loop 3353 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
○Loop 3354 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
►.omp_outlined. | libgromacs_mpi.so.9.0.0 | 0.23 | 0.09 |
►Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0 | 0.23 | 0.09 | |
►Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0 | 0.23 | 0.09 | |
○Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.0 | 0.23 | 0.09 | |
►.omp_outlined..28 | libgromacs_mpi.so.9.0.0 | 0.21 | 0.08 |
►Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0 | 0.21 | 0.08 | |
○Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.0 | 0.21 | 0.08 | |
○void do_dih_fup<(BondedKernelFlavor)2>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int) | libgromacs_mpi.so.9.0.0 | 0.19 | 0.07 |
○MPID_Progress_completion_count_get | libmpi.so.12.0.0 | 0.18 | 0.07 |
○bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*) | libgromacs_mpi.so.9.0.0 | 0.15 | 0.06 |
○atanf | libm.so.6 | 0.15 | 0.06 |
►dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector | libgromacs_mpi.so.9.0.0 | 0.13 | 0.05 |
►Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0 | 0.13 | 0.05 | |
►Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0 | 0.09 | 0.03 | |
►Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
○Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
○Loop 3224 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
○.omp_outlined.#0xb09d40 | libgromacs_mpi.so.9.0.0 | 0.13 | 0.05 |
►dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 |
►Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
►Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
○Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.0 | 0.11 | 0.04 | |
►gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*) | libgromacs_mpi.so.9.0.0 | 0.10 | 0.04 |
○Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.0 | 0.09 | 0.04 | |
►std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, ... | libgromacs_mpi.so.9.0.0 | 0.10 | 0.04 |
○Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.0 | 0.10 | 0.04 | |
○__memset_avx512_unaligned_erms | libc.so.6 | 0.10 | 0.04 |
►void make_exclusions_zone | libgromacs_mpi.so.9.0.0 | 0.10 | 0.04 |
►Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
►Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○__acosf_finite | libm.so.6 | 0.10 | 0.04 |
►.omp_outlined..65 | libgromacs_mpi.so.9.0.0 | 0.09 | 0.04 |
○Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.0 | 0.09 | 0.04 | |
○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 | 0.08 | 0.03 |
○pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*) | libgromacs_mpi.so.9.0.0 | 0.08 | 0.03 |
○I_MPI_memcpy_sse | libmpi.so.12.0.0 | 0.08 | 0.03 |
○.plt.sec@start | libm.so.6 | 0.08 | 0.03 |
►.omp_outlined..70 | libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 |
○Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►.omp_outlined..4 | libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 |
►Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 | |
○Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.0 | 0.06 | 0.03 | |
►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 | 0.06 | 0.03 |
○Loop 3499 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 3546 - hashedmap.h:229-255 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3547 - hashedmap.h:232-255 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○MPID_Progress_idle_timer_tick | libmpi.so.12.0.0 | 0.05 | 0.02 |
►.omp_outlined..17 | libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 |
►Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 | |
○atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 |
○nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 |
○unknown_function | libgromacs_mpi.so.9.0.0 | 0.05 | 0.02 |
►gmx::ThreadForceBuffer | libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 |
○Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 | |
►int make_bondeds_zone | libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 |
►Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.04 | 0.01 |
○Loop 1796 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○__kmp_fork_call | libomp.so | 0.04 | 0.01 |
►std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, g... | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
►Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
○Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
►make_dd_indices(gmx_domdec_t*, int) | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
►Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 3570 - hashedmap.h:167-167 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
►setup_specat_communication(gmx_domdec_t*, std::vector | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
►Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
►Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
►Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
○Loop 3256 - hashedmap.h:277-282 - 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 | |
○walk_out(int, int, int, int, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
►Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
►Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
○Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 | |
○MPIDIG_progress_compl_list | libmpi.so.12.0.0 | 0.03 | 0.01 |
○__kmp_serialized_parallel | libomp.so | 0.03 | 0.01 |
○.omp_outlined.#0x6c2070 | libgromacs_mpi.so.9.0.0 | 0.03 | 0.01 |
○__kmp_join_call | libomp.so | 0.03 | 0.01 |
○gmx::LegacySimulator::do_md() | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○gmx_pme_send_coordinates(t_forcerec*, t_commrec const*, float const (*) [3], gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○gmx::StopConditionSignal::getSignal(_IO_FILE*) | 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 | |
○pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○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 | 0.01 | 0.01 |
○.omp_outlined..29 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
►calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○MPIR_Sendrecv_replace_impl | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPIDU_Init_shm_init | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPIDU_Init_shm_barrier | libmpi.so.12.0.0 | 0.01 | 0.01 |
○gmx::ForceProviders::calculateForces(gmx::ForceProviderInput const&, gmx::ForceProviderOutput*) const | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○inflate_fast | libmpi.so.12.0.0 | 0.01 | 0.01 |
○globalAtomIndexToMoltypeIndices(gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○nral_rt(int) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 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 |
►Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
►Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 | |
○nbnxn_atomdata_add_nbat_fshift_to_fshift(nbnxn_atomdata_t const&, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 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 | |
○MPIDIG_send_target_msg_cb | libmpi.so.12.0.0 | 0.01 | 0.01 |
○.omp_outlined.#0xb00250 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○MPIDIG_send_origin_cb | libmpi.so.12.0.0 | 0.01 | 0.01 |
○.omp_outlined.#0x6c63e0 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○.omp_outlined.#0x5f8c30 | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○MPIDI_GPU_request_free | libmpi.so.12.0.0 | 0.01 | 0.01 |
○MPI_Recv | libmpi.so.12.0.0 | 0.01 | 0.01 |
○__kmpc_for_static_fini | libomp.so | 0.01 | 0.01 |
○__kmpc_end_serialized_parallel | libomp.so | 0.01 | 0.01 |
○__kmpc_fork_call | libomp.so | 0.01 | 0.01 |
○__atan2f_finite | libm.so.6 | 0.01 | 0.01 |
○gmx::InMemoryDeserializer::doInt(int*) | libgromacs_mpi.so.9.0.0 | 0.01 | 0.01 |
○___kmp_allocate | libomp.so | 0.01 | 0.01 |
○__tls_get_addr | ld-linux-x86-64.so.2 | 0.01 | 0.01 |
○acosf | libm.so.6 | 0.01 | 0.01 |