Task 38688362

Name	test_263-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3083_0
Workunit	31629717
Created	28 Oct 2026, 13:23:26 UTC
Sent	28 Oct 2026, 13:23:30 UTC
Report deadline	2 Nov 2026, 13:23:30 UTC
Received	28 Oct 2026, 15:05:00 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	637336
Run time	7 min 34 sec
CPU time	6 min 47 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,670.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	647.30 MB
Peak swap size	40.73 GB
Peak disk usage	3.01 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
2026-10-28 08:56:17 (1081121): wrapper (8.1.26018): starting
2026-10-28 08:56:58 (1081121): wrapper: running bin/python (bin/conda-unpack)
2026-10-28 08:56:58 (1081121): wrapper: created child process 1083035
2026-10-28 08:56:59 (1081121): bin/python exited; CPU time 0.405310
2026-10-28 08:56:59 (1081121): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-28 08:56:59 (1081121): wrapper: created child process 1083124
2026-10-28 08:57:01 (1081121): bin/tar exited; CPU time 1.310157
2026-10-28 08:57:01 (1081121): wrapper: running bin/bash (run.sh)
2026-10-28 08:57:01 (1081121): wrapper: created child process 1083144
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/x11dain/boinc2/slots/1/bin
+++ dirname /home/x11dain/boinc2/slots/1/bin
++ local full_path_env=/home/x11dain/boinc2/slots/1
+++ basename /home/x11dain/boinc2/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/x11dain/boinc2/slots/1
++ CONDA_PREFIX=/home/x11dain/boinc2/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/x11dain/boinc2/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/x11dain/boinc2/slots/1/etc/conda/activate.d
++ '[' -d /home/x11dain/boinc2/slots/1/etc/conda/activate.d ']'
+ export PATH=/home/x11dain/boinc2/slots/1:/home/x11dain/boinc2/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/x11dain/boinc2/slots/1:/home/x11dain/boinc2/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/x11dain/boinc2/slots/1/tmp
+ TMP=/home/x11dain/boinc2/slots/1/tmp
+ mkdir -p /home/x11dain/boinc2/slots/1/tmp
+ echo 'Configure AToM'
+ echo localhost,0:1,1,CUDA,,/home/x11dain/boinc2/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==26.2.1 -v
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>