Task 38596702

Name	BACE_A05_A03_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND0599_1
Workunit	31552487
Created	8 Apr 2026, 7:32:42 UTC
Sent	8 Apr 2026, 7:37:33 UTC
Report deadline	13 Apr 2026, 7:37:33 UTC
Received	8 Apr 2026, 13:11:02 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	629623
Run time	5 hours 11 min 32 sec
CPU time	5 hours 11 min 32 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	10,512.42 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	657.24 MB
Peak swap size	13.36 GB
Peak disk usage	2.77 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
2026-04-08 09:37:42 (1478638): wrapper (8.1.26018): starting
2026-04-08 09:38:02 (1478638): wrapper: running bin/python (bin/conda-unpack)
2026-04-08 09:38:02 (1478638): wrapper: created child process 1479103
2026-04-08 09:38:03 (1478638): bin/python exited; CPU time 0.077954
2026-04-08 09:38:03 (1478638): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-08 09:38:03 (1478638): wrapper: created child process 1479152
2026-04-08 09:38:04 (1478638): bin/tar exited; CPU time 0.667793
2026-04-08 09:38:04 (1478638): wrapper: running bin/bash (run.sh)
2026-04-08 09:38:04 (1478638): wrapper: created child process 1479179
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/8/bin
+++ dirname /var/lib/boinc-client/slots/8/bin
++ local full_path_env=/var/lib/boinc-client/slots/8
+++ basename /var/lib/boinc-client/slots/8
++ local env_name=8
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/8
++ CONDA_PREFIX=/var/lib/boinc-client/slots/8
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/8/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(8) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/8/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/8/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/8:/var/lib/boinc-client/slots/8/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/8:/var/lib/boinc-client/slots/8/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/8/tmp
+ TMP=/var/lib/boinc-client/slots/8/tmp
+ mkdir -p /var/lib/boinc-client/slots/8/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/8/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_A05_A03_input.yaml
+ python bin/rbfe_production QB_A05_A03_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>