Task 38606444

Name	MCL1_A14_A29_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND1953_0
Workunit	31560232
Created	14 Apr 2026, 8:04:26 UTC
Sent	14 Apr 2026, 8:04:51 UTC
Report deadline	19 Apr 2026, 8:04:51 UTC
Received	15 Apr 2026, 1:08:03 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	194 (0x000000C2) EXIT_ABORTED_BY_CLIENT
Computer ID	646128
Run time	1 hours 57 min 53 sec
CPU time	1 hours 57 min 36 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,307.69 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	425.44 MB
Peak swap size	10.76 GB
Peak disk usage	2.87 GB

Stderr output

<core_client_version>7.13.0</core_client_version>
<![CDATA[
<message>
finish file present too long</message>
<stderr_txt>
2026-04-14 22:42:11 (9364): wrapper (8.1.26018): starting
2026-04-14 22:42:42 (9364): wrapper: running bin/python (bin/conda-unpack)
2026-04-14 22:42:42 (9364): wrapper: created child process 9375
2026-04-14 22:42:57 (9364): bin/python exited; CPU time 0.334231
2026-04-14 22:42:57 (9364): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-14 22:42:57 (9364): wrapper: created child process 9376
2026-04-14 22:42:58 (9364): bin/tar exited; CPU time 0.457215
2026-04-14 22:42:58 (9364): wrapper: running bin/bash (run.sh)
2026-04-14 22:42:58 (9364): wrapper: created child process 9378
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/boinc/slots/2/bin
+++ dirname /home/boinc/slots/2/bin
++ local full_path_env=/home/boinc/slots/2
+++ basename /home/boinc/slots/2
++ local env_name=2
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/boinc/slots/2
++ CONDA_PREFIX=/home/boinc/slots/2
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(2) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/boinc/slots/2/etc/conda/activate.d
++ '[' -d /home/boinc/slots/2/etc/conda/activate.d ']'
+ export PATH=/home/boinc/slots/2:/home/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/boinc/slots/2:/home/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/boinc/slots/2/tmp
+ TMP=/home/boinc/slots/2/tmp
+ mkdir -p /home/boinc/slots/2/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/boinc/slots/2/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_A14_A29_input.yaml
+ python bin/rbfe_production QB_A14_A29_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
+ echo 'Save output'
+ tar cjvf output.tar.bz2 run.log stderr.txt r0/QB_A14_A29.out r1/QB_A14_A29.out r10/QB_A14_A29.out r11/QB_A14_A29.out r12/QB_A14_A29.out r13/QB_A14_A29.out r14/QB_A14_A29.out r15/QB_A14_A29.out r16/QB_A14_A29.out r17/QB_A14_A29.out r18/QB_A14_A29.out r19/QB_A14_A29.out r2/QB_A14_A29.out r20/QB_A14_A29.out r21/QB_A14_A29.out r3/QB_A14_A29.out r4/QB_A14_A29.out r5/QB_A14_A29.out r6/QB_A14_A29.out r7/QB_A14_A29.out r8/QB_A14_A29.out r9/QB_A14_A29.out r0/QB_A14_A29.xtc r1/QB_A14_A29.xtc r10/QB_A14_A29.xtc r11/QB_A14_A29.xtc r12/QB_A14_A29.xtc r13/QB_A14_A29.xtc r14/QB_A14_A29.xtc r15/QB_A14_A29.xtc r16/QB_A14_A29.xtc r17/QB_A14_A29.xtc r18/QB_A14_A29.xtc r19/QB_A14_A29.xtc r2/QB_A14_A29.xtc r20/QB_A14_A29.xtc r21/QB_A14_A29.xtc r3/QB_A14_A29.xtc r4/QB_A14_A29.xtc r5/QB_A14_A29.xtc r6/QB_A14_A29.xtc r7/QB_A14_A29.xtc r8/QB_A14_A29.xtc r9/QB_A14_A29.xtc
tar: run.log: file changed as we read it
+ true
+ echo 'Save restart'
+ tar cjvf restart.tar.bz2 r0/checkpoint.xml r1/checkpoint.xml r10/checkpoint.xml r11/checkpoint.xml r12/checkpoint.xml r13/checkpoint.xml r14/checkpoint.xml r15/checkpoint.xml r16/checkpoint.xml r17/checkpoint.xml r18/checkpoint.xml r19/checkpoint.xml r2/checkpoint.xml r20/checkpoint.xml r21/checkpoint.xml r3/checkpoint.xml r4/checkpoint.xml r5/checkpoint.xml r6/checkpoint.xml r7/checkpoint.xml r8/checkpoint.xml r9/checkpoint.xml
2026-04-15 00:39:42 (9364): bin/bash exited; CPU time 5318.537565
2026-04-15 00:39:42 (9364): called boinc_finish(0)
2026-04-15 04:05:53 (12898): wrapper (8.1.26018): starting

</stderr_txt>
]]>