Task 38602893

Name	p38_A21_A11_r0_5-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8814_0
Workunit	31557229
Created	10 Apr 2026, 8:51:20 UTC
Sent	10 Apr 2026, 8:51:23 UTC
Report deadline	15 Apr 2026, 8:51:23 UTC
Received	10 Apr 2026, 17:03:09 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	651909
Run time	3 hours 30 min 19 sec
CPU time	3 hours 30 min 19 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,038.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	659.87 MB
Peak swap size	40.81 GB
Peak disk usage	3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 2026-04-10 15:39:51 (13814): wrapper (8.1.26018): starting 2026-04-10 15:40:06 (13814): wrapper: running bin/python (bin/conda-unpack) 2026-04-10 15:40:06 (13814): wrapper: created child process 13818 2026-04-10 15:40:07 (13814): bin/python exited; CPU time 0.063144 2026-04-10 15:40:07 (13814): wrapper: running bin/tar (xjvf input.tar.bz2) 2026-04-10 15:40:07 (13814): wrapper: created child process 13819 2026-04-10 15:40:08 (13814): bin/tar exited; CPU time 0.496587 2026-04-10 15:40:08 (13814): wrapper: running bin/bash (run.sh) 2026-04-10 15:40:08 (13814): wrapper: created child process 13821 + echo 'Setup environment' + source bin/activate ++ _conda_pack_activate ++ local _CONDA_SHELL_FLAVOR ++ '[' -n x ']' ++ _CONDA_SHELL_FLAVOR=bash ++ local script_dir ++ case "$_CONDA_SHELL_FLAVOR" in +++ dirname bin/activate ++ script_dir=bin +++ cd bin +++ pwd ++ local full_path_script_dir=/var/lib/boinc/slots/1/bin +++ dirname /var/lib/boinc/slots/1/bin ++ local full_path_env=/var/lib/boinc/slots/1 +++ basename /var/lib/boinc/slots/1 ++ local env_name=1 ++ '[' -n '' ']' ++ export CONDA_PREFIX=/var/lib/boinc/slots/1 ++ CONDA_PREFIX=/var/lib/boinc/slots/1 ++ export _CONDA_PACK_OLD_PS1= ++ _CONDA_PACK_OLD_PS1= ++ PATH=/var/lib/boinc/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:. ++ PS1='(1) ' ++ case "$_CONDA_SHELL_FLAVOR" in ++ hash -r ++ local _script_dir=/var/lib/boinc/slots/1/etc/conda/activate.d ++ '[' -d /var/lib/boinc/slots/1/etc/conda/activate.d ']' + export PATH=/var/lib/boinc/slots/1:/var/lib/boinc/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:. + PATH=/var/lib/boinc/slots/1:/var/lib/boinc/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:. + echo 'Create a temporary directory' + export TMP=/var/lib/boinc/slots/1/tmp + TMP=/var/lib/boinc/slots/1/tmp + mkdir -p /var/lib/boinc/slots/1/tmp + echo 'Configure AToM' + echo localhost,0:1,1,CUDA,,/var/lib/boinc/slots/1/tmp + FILE=starting_sample + '[' -f starting_sample ']' + echo 'starting_sample does not exist.' + echo 'Install ATM and deps' + python -m pip list + python -m pip install pyaml -v + python -m pip install --no-dependencies atom-openmm -v + python -m pip list + echo 'Extract restart' + tar xjvf restart.tar.bz2 + echo 'Run AToM' + CONFIG_FILE=QB_A21_A11_input.yaml + python bin/rbfe_production QB_A21_A11_input.yaml Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>