Task 38607838

Name	JNK1_A18_A12_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND7733_0
Workunit	31561273
Created	14 Apr 2026, 14:07:11 UTC
Sent	14 Apr 2026, 14:07:31 UTC
Report deadline	19 Apr 2026, 14:07:31 UTC
Received	15 Apr 2026, 8:52:41 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	640476
Run time	43 sec
CPU time	14 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	23,196.45 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	655.44 MB
Peak swap size	30.95 GB
Peak disk usage	1.57 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-14 16:18:52 (1019520): wrapper (8.1.26018): starting
2026-04-14 16:19:09 (1019520): wrapper: running bin/python (bin/conda-unpack)
2026-04-14 16:19:09 (1019520): wrapper: created child process 1021163
2026-04-14 16:19:10 (1019520): bin/python exited; CPU time 0.115981
2026-04-14 16:19:10 (1019520): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-14 16:19:10 (1019520): wrapper: created child process 1022263
2026-04-14 16:19:11 (1019520): bin/tar exited; CPU time 0.585337
2026-04-14 16:19:11 (1019520): wrapper: running bin/bash (run.sh)
2026-04-14 16:19:11 (1019520): wrapper: created child process 1023315
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/media/Linux-Data/boinc-client/slots/0/bin
+++ dirname /media/Linux-Data/boinc-client/slots/0/bin
++ local full_path_env=/media/Linux-Data/boinc-client/slots/0
+++ basename /media/Linux-Data/boinc-client/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/0
++ CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/media/Linux-Data/boinc-client/slots/0/etc/conda/activate.d
++ '[' -d /media/Linux-Data/boinc-client/slots/0/etc/conda/activate.d ']'
+ export PATH=/media/Linux-Data/boinc-client/slots/0:/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/media/Linux-Data/boinc-client/slots/0:/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/media/Linux-Data/boinc-client/slots/0/tmp
+ TMP=/media/Linux-Data/boinc-client/slots/0/tmp
+ mkdir -p /media/Linux-Data/boinc-client/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/media/Linux-Data/boinc-client/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_A18_A12_input.yaml
+ python bin/rbfe_production QB_A18_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
terminate called after throwing an instance of 'OpenMM::OpenMMException'
  what():  Error deleting array vsiteStages: CUDA_ERROR_LAUNCH_FAILED (719)
run.sh: line 34: 1027219 Aborted                 (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-04-14 16:19:34 (1019520): bin/bash exited; CPU time 21.960124
2026-04-14 16:19:34 (1019520): app exit status: 0x86
2026-04-14 16:19:34 (1019520): called boinc_finish(195)

</stderr_txt>
]]>