Unpacking jchemsuite.tar.gz to /tmp/tmp.IsmB7H0HEC/jchemsuite Unpacking java21.tar.gz to /tmp/tmp.IsmB7H0HEC/java Unpacking nailgun.tar.gz to /tmp/tmp.IsmB7H0HEC/nailgun SLURM_JOB_START_TIME=1701242981 SLURM_NODELIST=c5-24xlarge-dy-c524xlarge-1 SLURM_JOB_NAME=enamine_real_diverse-1 MANPATH=:/opt/slurm/share/man VFLP_WORKUNIT=1 XDG_SESSION_ID=359 VFLP_WORKUNIT_JSON=/shared/VFLP/conf_obabel-molconvert/workflow/workunits/1.json.gz SLURMD_NODENAME=c5-24xlarge-dy-c524xlarge-1 SLURM_TOPOLOGY_ADDR=c5-24xlarge-dy-c524xlarge-1 HOSTNAME=c5-24xlarge-dy-c524xlarge-1 SLURM_PRIO_PROCESS=0 SLURM_NODE_ALIASES=(null) TERM=xterm-256color SHELL=/bin/bash SLURM_JOB_QOS=normal HISTSIZE=1000 TMPDIR=/tmp SLURM_TOPOLOGY_ADDR_PATTERN=node SSH_CLIENT=172.29.40.19 47202 22 SLURM_ARRAY_JOB_ID=8 QTDIR=/usr/lib64/qt-3.3 SLURM_JOB_END_TIME=1732778772 QTINC=/usr/lib64/qt-3.3/include SSH_TTY=/dev/pts/0 SLURM_NNODES=1 USER=ec2-user 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: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:*.Z=01;31:*.dz=01;31:*.gz=01;31:*.lrz=01;31:*.lz=01;31:*.lzo=01;31:*.xz=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:*.jpg=01;35:*.jpeg=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:*.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:*.axv=01;35:*.anx=01;35:*.ogv=01;35:*.ogx=01;35:*.aac=00;36:*.au=00;36:*.flac=00;36:*.mid=00;36:*.midi=00;36:*.mka=00;36:*.mp3=00;36:*.mpc=00;36:*.ogg=00;36:*.ra=00;36:*.wav=00;36:*.axa=00;36:*.oga=00;36:*.spx=00;36:*.xspf=00;36: VFLP_WORKFLOW_DIR=/shared/VFLP/conf_obabel-molconvert/workflow SLURM_JOBID=8 SLURM_ARRAY_TASK_ID=0 VFLP_RUN_SEQUENTIAL=0 VIRTUAL_ENV=/shared/vfvs_env SLURM_TASKS_PER_NODE=1 SLURM_ARRAY_TASK_COUNT=1 MAIL=/var/spool/mail/ec2-user PATH=/shared/vfvs_env/bin:/shared/vfvs_env/bin:/shared/VFLP/conf_obabel-molconvert/tools/packages/nailgun/nailgun-client/c:/shared/VFLP/conf_obabel-molconvert/tools/packages/jchemsuite/bin:/shared/VFLP/conf_obabel-molconvert/tools/packages/java/bin:/shared/src/openbabel-3.1.1/bin/bin:/shared/src/cmake-3.25.2/cmake/bin:/shared/VFTools/bin:/shared/vf_231028/VFLP/tools/packages/nailgun/nailgun-client/c:/shared/vf_231028/VFLP/tools/packages/jchemsuite/bin:/shared/vf_231028/VFLP/tools/packages/java/bin:/shared/src/openbabel-3.1.1/bin/bin:/shared/src/cmake-3.25.2/cmake/bin:/shared/vf_231011/VFTools/bin:/usr/lib64/qt-3.3/bin:/opt/amazon/openmpi/bin/:/opt/amazon/efa/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/bin:/opt/aws/bin:/opt/parallelcluster/pyenv/versions/3.7.16/envs/cfn_bootstrap_virtualenv/bin:/opt/parallelcluster/pyenv/versions/3.9.16/envs/awsbatch_virtualenv/bin:/opt/slurm/bin:/home/ec2-user/.local/bin:/home/ec2-user/bin SLURM_WORKING_CLUSTER=lp-c5-24-spot-enamine-real-diverse:172.29.40.26:6820:9984:109 SLURM_CONF=/opt/slurm/etc/slurm.conf SLURM_JOB_ID=8 SLURM_CPUS_PER_TASK=96 SLURM_JOB_USER=ec2-user PWD=/shared/VFLP/conf_obabel-molconvert/tools JAVA_HOME=/tmp/tmp.IsmB7H0HEC/java/bin SLURM_ARRAY_TASK_MAX=0 LANG=en_US.UTF-8 MODULEPATH=/usr/share/Modules/modulefiles:/etc/modulefiles:/opt/intel/mpi/2021.9.0/modulefiles/ SLURM_JOB_UID=1000 LOADEDMODULES= SLURM_NODEID=0 PS1=(vfvs_env) SLURM_SUBMIT_DIR=/shared/VFLP/conf_obabel-molconvert/tools SLURM_TASK_PID=11617 SLURM_CPUS_ON_NODE=96 SLURM_PROCID=0 ENVIRONMENT=BATCH HISTCONTROL=ignoredups SLURM_JOB_NODELIST=c5-24xlarge-dy-c524xlarge-1 SLURM_ARRAY_TASK_MIN=0 SHLVL=3 HOME=/home/ec2-user SLURM_LOCALID=0 SLURM_ARRAY_TASK_STEP=1 SLURM_JOB_GID=1000 SLURM_JOB_CPUS_PER_NODE=96 SLURM_CLUSTER_NAME=lp-c5-24-spot-enamine-real-diverse SLURM_GTIDS=0 SLURM_SUBMIT_HOST=ip-172-29-40-26 VFLP_WORKUNIT_SUBJOB=0 SLURM_JOB_PARTITION=c5-24xlarge PYTHONPATH=/shared/src/openbabel-3.1.1/bin/bin:/shared/VFLP/conf_obabel-molconvert/tools/packages/nailgun/nailgun-client/py:/shared/src/openbabel-3.1.1/bin/bin:/shared/vf_231028/VFLP/tools/packages/nailgun/nailgun-client/py: LOGNAME=ec2-user QTLIB=/usr/lib64/qt-3.3/lib CLASSPATH=/tmp/tmp.IsmB7H0HEC/nailgun/nailgun-server/target/classes:/tmp/tmp.IsmB7H0HEC/nailgun/nailgun-examples/target/classes:/tmp/tmp.IsmB7H0HEC/jchemsuite/lib/* SLURM_JOB_ACCOUNT=pcdefault XDG_DATA_DIRS=/home/ec2-user/.local/share/flatpak/exports/share:/var/lib/flatpak/exports/share:/usr/local/share:/usr/share SSH_CONNECTION=172.29.40.19 47202 172.29.40.26 22 VFLP_CONFIG_JSON=/shared/VFLP/conf_obabel-molconvert/workflow/config.json VFLP_VCPUS=96 SLURM_JOB_NUM_NODES=1 MODULESHOME=/usr/share/Modules LESSOPEN=||/usr/bin/lesspipe.sh %s VFLP_JOB_STORAGE_MODE=sharedfs CHEMAXON_LICENSE_URL=/tmp/tmp.IsmB7H0HEC/chemaxon_license_filename XDG_RUNTIME_DIR=/run/user/1000 VIRTUAL_ENV_PROMPT=vfvs_env BASH_FUNC_module()=() { eval `/usr/bin/modulecmd bash $*` } _=/usr/bin/env Filesystem Size Used Avail Use% Mounted on devtmpfs 93G 0 93G 0% /dev tmpfs 93G 0 93G 0% /dev/shm tmpfs 93G 824K 93G 1% /run tmpfs 93G 0 93G 0% /sys/fs/cgroup /dev/nvme0n1p1 1000G 21G 980G 3% / 172.29.40.26:/home 1000G 20G 981G 2% /home 172.29.40.26:/opt/parallelcluster/shared 1000G 20G 981G 2% /opt/parallelcluster/shared 172.29.40.26:/opt/intel 1000G 20G 981G 2% /opt/intel 172.29.40.49@tcp:/4af7zbmv 1.1T 2.3G 1.1T 1% /shared 172.29.40.26:/opt/slurm 1000G 20G 981G 2% /opt/slurm * Processing Z5067467525 * Processing Stereoisomer (1 of 1) for Z5067467525 ** Processing tautomer (1 of 1) for Z5067467525_S0 * Processing PV-008660388768 * Processing Stereoisomer (1 of 1) for PV-008660388768 ** Processing tautomer (1 of 1) for PV-008660388768_S0 * Processing PV-002844111784 * Processing Stereoisomer (1 of 1) for PV-002844111784 ** Processing tautomer (1 of 1) for PV-002844111784_S0 * Processing Z7363077019 * Processing Stereoisomer (1 of 1) for Z7363077019 ** Processing tautomer (1 of 1) for Z7363077019_S0 * Processing PV-009095522958 * Processing Stereoisomer (1 of 1) for PV-009095522958 ** Processing tautomer (1 of 1) for PV-009095522958_S0 * Processing Z4496448804 * Processing Stereoisomer (1 of 1) for Z4496448804 ** Processing tautomer (1 of 1) for Z4496448804_S0 * Processing PV-003477850680 * Processing Stereoisomer (1 of 1) for PV-003477850680 ** Processing tautomer (1 of 1) for PV-003477850680_S0 * Processing PV-009234181902 * Processing Stereoisomer (1 of 1) for PV-009234181902 ** Processing tautomer (1 of 1) for PV-009234181902_S0 * Processing Z7289498217 * Processing Stereoisomer (1 of 1) for Z7289498217 ** Processing tautomer (1 of 1) for Z7289498217_S0 Nailgun stopped delete tmpdir /tmp/tmp.IsmB7H0HEC