Task 38617265

Name	hif2a_2_A28_A06_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND8324_0
Workunit	31568967
Created	18 Apr 2026, 2:59:23 UTC
Sent	18 Apr 2026, 2:59:38 UTC
Report deadline	23 Apr 2026, 2:59:38 UTC
Received	18 Apr 2026, 3:04:02 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	652079
Run time	2 min 27 sec
CPU time	1 min 57 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	34,105.97 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	446.89 MB
Peak swap size	13.18 GB
Peak disk usage	2.86 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-17 21:00:16 (7485): wrapper (8.1.26018): starting
2026-04-17 21:00:33 (7485): wrapper: running bin/python (bin/conda-unpack)
2026-04-17 21:00:33 (7485): wrapper: created child process 7488
2026-04-17 21:00:34 (7485): bin/python exited; CPU time 0.114942
2026-04-17 21:00:34 (7485): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-17 21:00:34 (7485): wrapper: created child process 7489
2026-04-17 21:00:35 (7485): bin/tar exited; CPU time 0.291840
2026-04-17 21:00:35 (7485): wrapper: running bin/bash (run.sh)
2026-04-17 21:00:35 (7485): wrapper: created child process 7491
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/0/bin
+++ dirname /var/lib/boinc-client/slots/0/bin
++ local full_path_env=/var/lib/boinc-client/slots/0
+++ basename /var/lib/boinc-client/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/0
++ CONDA_PREFIX=/var/lib/boinc-client/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/0/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/0/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/0:/var/lib/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/0:/var/lib/boinc-client/slots/0/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/0/tmp
+ TMP=/var/lib/boinc-client/slots/0/tmp
+ mkdir -p /var/lib/boinc-client/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/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_A28_A06_input.yaml
+ python bin/rbfe_production QB_A28_A06_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
/var/lib/boinc-client/slots/0/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 '
Terminated
2026-04-17 21:02:42 (7485): bin/bash exited; CPU time 127.096438
2026-04-17 21:02:42 (7485): app exit status: 0x8f
2026-04-17 21:02:42 (7485): called boinc_finish(195)

</stderr_txt>
]]>