Task 38644704

Name	shp2_A26_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_8
Workunit	31589769
Created	9 May 2026, 7:58:24 UTC
Sent	9 May 2026, 7:58:27 UTC
Report deadline	14 May 2026, 7:58:27 UTC
Received	9 May 2026, 8:38:50 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	611154
Run time	40 min 23 sec
CPU time	41 min 18 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	49,330.48 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	822.78 MB
Peak swap size	25.31 GB
Peak disk usage	3.20 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
2026-05-09 09:58:43 (493260): wrapper (8.1.26018): starting
2026-05-09 09:59:10 (493260): wrapper: running bin/python (bin/conda-unpack)
2026-05-09 09:59:10 (493260): wrapper: created child process 493276
2026-05-09 09:59:11 (493260): bin/python exited; CPU time 0.346952
2026-05-09 09:59:11 (493260): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-05-09 09:59:11 (493260): wrapper: created child process 493278
2026-05-09 09:59:24 (493260): bin/tar exited; CPU time 12.037558
2026-05-09 09:59:24 (493260): wrapper: running bin/bash (run.sh)
2026-05-09 09:59:24 (493260): wrapper: created child process 493282
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/31/bin
+++ dirname /var/lib/boinc-client/slots/31/bin
++ local full_path_env=/var/lib/boinc-client/slots/31
+++ basename /var/lib/boinc-client/slots/31
++ local env_name=31
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/31
++ CONDA_PREFIX=/var/lib/boinc-client/slots/31
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/31/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(31) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/31/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/31/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/31:/var/lib/boinc-client/slots/31/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/31:/var/lib/boinc-client/slots/31/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc-client/slots/31/tmp
+ TMP=/var/lib/boinc-client/slots/31/tmp
+ mkdir -p /var/lib/boinc-client/slots/31/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/31/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_A26_A19_input.yaml
+ python bin/rbfe_production QB_A26_A19_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>