Task 38697447

Name	test_483-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2863_0
Workunit	31638025
Created	1 Nov 2026, 14:50:23 UTC
Sent	1 Nov 2026, 14:50:25 UTC
Report deadline	6 Nov 2026, 14:50:25 UTC
Received	1 Nov 2026, 15:32:40 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	652134
Run time	9 min 11 sec
CPU time	9 min
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,669.88 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	645.39 MB
Peak swap size	30.93 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>
2026-11-01 08:23:01 (1741034): wrapper (8.1.26018): starting
2026-11-01 08:23:33 (1741034): wrapper: running bin/python (bin/conda-unpack)
2026-11-01 08:23:33 (1741034): wrapper: created child process 1741245
2026-11-01 08:23:34 (1741034): bin/python exited; CPU time 0.273105
2026-11-01 08:23:34 (1741034): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-11-01 08:23:34 (1741034): wrapper: created child process 1741254
2026-11-01 08:23:36 (1741034): bin/tar exited; CPU time 1.007282
2026-11-01 08:23:36 (1741034): wrapper: running bin/bash (run.sh)
2026-11-01 08:23:36 (1741034): wrapper: created child process 1741271
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/office/boinc2/slots/0/bin
+++ dirname /home/office/boinc2/slots/0/bin
++ local full_path_env=/home/office/boinc2/slots/0
+++ basename /home/office/boinc2/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/office/boinc2/slots/0
++ CONDA_PREFIX=/home/office/boinc2/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/office/boinc2/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/office/boinc2/slots/0/etc/conda/activate.d
++ '[' -d /home/office/boinc2/slots/0/etc/conda/activate.d ']'
+ export PATH=/home/office/boinc2/slots/0:/home/office/boinc2/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/office/boinc2/slots/0:/home/office/boinc2/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/office/boinc2/slots/0/tmp
+ TMP=/home/office/boinc2/slots/0/tmp
+ mkdir -p /home/office/boinc2/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/office/boinc2/slots/0/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>
]]>