Task 38665544

Name	test_644-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8454_0
Workunit	31608635
Created	25 Oct 2026, 1:11:08 UTC
Sent	25 Oct 2026, 1:23:22 UTC
Report deadline	30 Oct 2026, 1:23:22 UTC
Received	25 Oct 2026, 5:26:34 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	654903
Run time	3 hours 17 min 23 sec
CPU time	3 hours 17 min 23 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	35,585.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	627.89 MB
Peak swap size	67.38 GB
Peak disk usage	2.96 GB

Stderr output

<core_client_version>8.2.12</core_client_version>
<![CDATA[
<message>
exceeded elapsed time limit 11771.59 (10000000000.00G/849503.17G)</message>
<stderr_txt>
2026-10-25 03:09:00 (225167): wrapper (8.1.26018): starting
2026-10-25 03:09:37 (225167): wrapper: running bin/python (bin/conda-unpack)
2026-10-25 03:09:37 (225167): wrapper: created child process 225740
2026-10-25 03:09:38 (225167): bin/python exited; CPU time 0.237952
2026-10-25 03:09:38 (225167): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-25 03:09:38 (225167): wrapper: created child process 225755
2026-10-25 03:09:40 (225167): bin/tar exited; CPU time 1.765499
2026-10-25 03:09:40 (225167): wrapper: running bin/bash (run.sh)
2026-10-25 03:09:40 (225167): wrapper: created child process 225788
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/10/bin
+++ dirname /var/lib/boinc/slots/10/bin
++ local full_path_env=/var/lib/boinc/slots/10
+++ basename /var/lib/boinc/slots/10
++ local env_name=10
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/10
++ CONDA_PREFIX=/var/lib/boinc/slots/10
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(10) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/10/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/10/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/10:/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/10:/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/10/tmp
+ TMP=/var/lib/boinc/slots/10/tmp
+ mkdir -p /var/lib/boinc/slots/10/tmp
+ echo 'Configure AToM'
+ echo localhost,0:4,1,CUDA,,/var/lib/boinc/slots/10/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>
]]>