Task 38665646

Name	test_706-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4393_0
Workunit	31608722
Created	25 Oct 2026, 1:21:05 UTC
Sent	25 Oct 2026, 1:39:34 UTC
Report deadline	30 Oct 2026, 1:39:34 UTC
Received	25 Oct 2026, 11:01:42 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	653995
Run time	8 hours 20 min 12 sec
CPU time	8 hours 18 min 18 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,514.02 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	689.51 MB
Peak swap size	15.38 GB
Peak disk usage	2.96 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<message>
exceeded elapsed time limit 30008.11 (10000000000.00G/333243.24G)</message>
<stderr_txt>
2026-10-24 22:39:43 (105372): wrapper (8.1.26018): starting
2026-10-24 22:40:07 (105372): wrapper: running bin/python (bin/conda-unpack)
2026-10-24 22:40:07 (105372): wrapper: created child process 105409
2026-10-24 22:40:08 (105372): bin/python exited; CPU time 0.211841
2026-10-24 22:40:08 (105372): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-24 22:40:08 (105372): wrapper: created child process 105410
2026-10-24 22:40:09 (105372): bin/tar exited; CPU time 0.860388
2026-10-24 22:40:09 (105372): wrapper: running bin/bash (run.sh)
2026-10-24 22:40:09 (105372): wrapper: created child process 105412
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/35/bin
+++ dirname /var/lib/boinc/slots/35/bin
++ local full_path_env=/var/lib/boinc/slots/35
+++ basename /var/lib/boinc/slots/35
++ local env_name=35
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/35
++ CONDA_PREFIX=/var/lib/boinc/slots/35
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/35/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(35) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/35/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/35/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/35:/var/lib/boinc/slots/35/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/35:/var/lib/boinc/slots/35/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/35/tmp
+ TMP=/var/lib/boinc/slots/35/tmp
+ mkdir -p /var/lib/boinc/slots/35/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc/slots/35/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>
]]>