Task 38580374

Name	JNK1_A24_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3448_0
Workunit	31545210
Created	11 Dec 2025, 14:30:34 UTC
Sent	11 Dec 2025, 14:30:40 UTC
Report deadline	16 Dec 2025, 14:30:40 UTC
Received	11 Dec 2025, 15:35:16 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	1 hours 1 min 50 sec
CPU time	35 min 21 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	656.64 MB
Peak swap size	44.40 GB
Peak disk usage	2.98 GB

Stderr output

<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
2025-12-11 09:32:38 (113429): wrapper (8.1.26018): starting
2025-12-11 09:33:05 (113429): wrapper: running bin/python (bin/conda-unpack)
2025-12-11 09:33:05 (113429): wrapper: created child process 113491
2025-12-11 09:33:06 (113429): bin/python exited; CPU time 0.274826
2025-12-11 09:33:06 (113429): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-11 09:33:06 (113429): wrapper: created child process 113494
2025-12-11 09:33:08 (113429): bin/tar exited; CPU time 1.630948
2025-12-11 09:33:08 (113429): wrapper: running bin/bash (run.sh)
2025-12-11 09:33:08 (113429): wrapper: created child process 113496
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/whitlerd/Desktop/BOINC/slots/0/bin
+++ dirname /home/whitlerd/Desktop/BOINC/slots/0/bin
++ local full_path_env=/home/whitlerd/Desktop/BOINC/slots/0
+++ basename /home/whitlerd/Desktop/BOINC/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/0
++ CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/whitlerd/Desktop/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/whitlerd/Desktop/BOINC/slots/0/etc/conda/activate.d
++ '[' -d /home/whitlerd/Desktop/BOINC/slots/0/etc/conda/activate.d ']'
+ export PATH=/home/whitlerd/Desktop/BOINC/slots/0:/home/whitlerd/Desktop/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/whitlerd/Desktop/BOINC/slots/0:/home/whitlerd/Desktop/BOINC/slots/0/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/0/tmp
+ TMP=/home/whitlerd/Desktop/BOINC/slots/0/tmp
+ mkdir -p /home/whitlerd/Desktop/BOINC/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:3,1,CUDA,,/home/whitlerd/Desktop/BOINC/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 -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_A24_A37_input.yaml
+ python bin/rbfe_production QB_A24_A37_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>