Task 38598461

Name	MCL1_A40_A25_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND4555_5
Workunit	31553223
Created	8 Apr 2026, 9:55:51 UTC
Sent	8 Apr 2026, 9:56:11 UTC
Report deadline	13 Apr 2026, 9:56:11 UTC
Received	8 Apr 2026, 9:58:24 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	650361
Run time	42 sec
CPU time	1 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,236.69 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	37.81 MB
Peak swap size	48.53 MB
Peak disk usage	1.38 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-08 05:56:19 (32030): wrapper (8.1.26018): starting
2026-04-08 05:56:48 (32030): wrapper: running bin/python (bin/conda-unpack)
2026-04-08 05:56:48 (32030): wrapper: created child process 32033
2026-04-08 05:56:49 (32030): bin/python exited; CPU time 0.436680
2026-04-08 05:56:49 (32030): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-08 05:56:49 (32030): wrapper: created child process 32034
2026-04-08 05:56:51 (32030): bin/tar exited; CPU time 0.916959
2026-04-08 05:56:51 (32030): wrapper: running bin/bash (run.sh)
2026-04-08 05:56:51 (32030): wrapper: created child process 32036
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/2/bin
+++ dirname /var/lib/boinc/slots/2/bin
++ local full_path_env=/var/lib/boinc/slots/2
+++ basename /var/lib/boinc/slots/2
++ local env_name=2
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/2
++ CONDA_PREFIX=/var/lib/boinc/slots/2
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(2) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/2/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/2/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/2:/var/lib/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/2:/var/lib/boinc/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/2/tmp
+ TMP=/var/lib/boinc/slots/2/tmp
+ mkdir -p /var/lib/boinc/slots/2/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/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_A40_A25_input.yaml
+ python bin/rbfe_production QB_A40_A25_input.yaml
run.sh: line 34: 32080 Illegal instruction     (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-04-08 05:57:00 (32030): bin/bash exited; CPU time 4.278660
2026-04-08 05:57:00 (32030): app exit status: 0x84
2026-04-08 05:57:00 (32030): called boinc_finish(195)

</stderr_txt>
]]>