Task 38608756

Name	JNK1_A14_A21_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND7624_1
Workunit	31561817
Created	14 Apr 2026, 18:13:36 UTC
Sent	14 Apr 2026, 18:13:59 UTC
Report deadline	19 Apr 2026, 18:13:59 UTC
Received	15 Apr 2026, 14:03:44 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	641933
Run time	4 hours 53 min 40 sec
CPU time	4 hours 53 min 40 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	30,167.06 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	691.91 MB
Peak swap size	37.22 GB
Peak disk usage	3.04 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-15 11:09:54 (98178): wrapper (8.1.26018): starting
2026-04-15 11:10:22 (98178): wrapper: running bin/python (bin/conda-unpack)
2026-04-15 11:10:22 (98178): wrapper: created child process 98185
2026-04-15 11:10:23 (98178): bin/python exited; CPU time 0.181465
2026-04-15 11:10:23 (98178): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-15 11:10:23 (98178): wrapper: created child process 98186
2026-04-15 11:10:25 (98178): bin/tar exited; CPU time 1.289227
2026-04-15 11:10:25 (98178): wrapper: running bin/bash (run.sh)
2026-04-15 11:10:25 (98178): wrapper: created child process 98188
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/32/bin
+++ dirname /var/lib/boinc-client/slots/32/bin
++ local full_path_env=/var/lib/boinc-client/slots/32
+++ basename /var/lib/boinc-client/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/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/32/tmp
+ TMP=/var/lib/boinc-client/slots/32/tmp
+ mkdir -p /var/lib/boinc-client/slots/32/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/32/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_A21_input.yaml
+ python bin/rbfe_production QB_A14_A21_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
HW Exception by GPU node-1 (Agent handle: 0x587e055e42a0) reason :GPU Hang
/var/lib/boinc-client/slots/32/lib/python3.11/multiprocessing/resource_tracker.py:254: UserWarning: resource_tracker: There appear to be 3 leaked semaphore objects to clean up at shutdown
  warnings.warn('resource_tracker: There appear to be %d '
run.sh: line 34: 98237 Aborted                 (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-04-15 16:01:45 (98178): bin/bash exited; CPU time 17477.291713
2026-04-15 16:01:45 (98178): app exit status: 0x86
2026-04-15 16:01:45 (98178): called boinc_finish(195)

</stderr_txt>
]]>