Task 38580953

Name	JNK1_A38_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8877_2
Workunit	31545258
Created	12 Dec 2025, 8:24:27 UTC
Sent	12 Dec 2025, 8:24:32 UTC
Report deadline	17 Dec 2025, 8:24:32 UTC
Received	12 Dec 2025, 11:21:12 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	635604
Run time	2 hours 55 min 18 sec
CPU time	1 hours 47 min 7 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	10,431.98 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	658.17 MB
Peak swap size	44.40 GB
Peak disk usage	3.00 GB

Stderr output

<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
2025-12-12 03:25:31 (836367): wrapper (8.1.26018): starting
2025-12-12 03:25:59 (836367): wrapper: running bin/python (bin/conda-unpack)
2025-12-12 03:25:59 (836367): wrapper: created child process 836410
2025-12-12 03:26:00 (836367): bin/python exited; CPU time 0.231270
2025-12-12 03:26:00 (836367): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-12 03:26:00 (836367): wrapper: created child process 836411
2025-12-12 03:26:02 (836367): bin/tar exited; CPU time 1.579343
2025-12-12 03:26:02 (836367): wrapper: running bin/bash (run.sh)
2025-12-12 03:26:02 (836367): wrapper: created child process 836414
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/whitlerd/Desktop/BOINC/slots/3/bin
+++ dirname /home/whitlerd/Desktop/BOINC/slots/3/bin
++ local full_path_env=/home/whitlerd/Desktop/BOINC/slots/3
+++ basename /home/whitlerd/Desktop/BOINC/slots/3
++ local env_name=3
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/3
++ CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/3
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/whitlerd/Desktop/BOINC/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(3) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/whitlerd/Desktop/BOINC/slots/3/etc/conda/activate.d
++ '[' -d /home/whitlerd/Desktop/BOINC/slots/3/etc/conda/activate.d ']'
+ export PATH=/home/whitlerd/Desktop/BOINC/slots/3:/home/whitlerd/Desktop/BOINC/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/whitlerd/Desktop/BOINC/slots/3:/home/whitlerd/Desktop/BOINC/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/whitlerd/Desktop/BOINC/slots/3/tmp
+ TMP=/home/whitlerd/Desktop/BOINC/slots/3/tmp
+ mkdir -p /home/whitlerd/Desktop/BOINC/slots/3/tmp
+ echo 'Configure AToM'
+ echo localhost,0:2,1,CUDA,,/home/whitlerd/Desktop/BOINC/slots/3/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_A38_A37_input.yaml
+ python bin/rbfe_production QB_A38_A37_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>