Task 38677375

Name	test_416-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8019_0
Workunit	31619249
Created	26 Oct 2026, 14:10:10 UTC
Sent	26 Oct 2026, 14:10:15 UTC
Report deadline	31 Oct 2026, 14:10:15 UTC
Received	26 Oct 2026, 14:32:11 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	654948
Run time	35 sec
CPU time	7 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	85,528.11 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	407.95 MB
Peak swap size	11.27 GB
Peak disk usage	1.49 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-10-26 15:30:13 (305141): wrapper (8.1.26018): starting
2026-10-26 15:30:27 (305141): wrapper: running bin/python (bin/conda-unpack)
2026-10-26 15:30:27 (305141): wrapper: created child process 305149
2026-10-26 15:30:28 (305141): bin/python exited; CPU time 0.073087
2026-10-26 15:30:28 (305141): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-26 15:30:28 (305141): wrapper: created child process 305150
2026-10-26 15:30:29 (305141): bin/tar exited; CPU time 0.432880
2026-10-26 15:30:29 (305141): wrapper: running bin/bash (run.sh)
2026-10-26 15:30:29 (305141): wrapper: created child process 305152
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/0/bin
+++ dirname /var/lib/boinc/slots/0/bin
++ local full_path_env=/var/lib/boinc/slots/0
+++ basename /var/lib/boinc/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/0
++ CONDA_PREFIX=/var/lib/boinc/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/0/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/0/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/0:/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/0:/var/lib/boinc/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/slots/0/tmp
+ TMP=/var/lib/boinc/slots/0/tmp
+ mkdir -p /var/lib/boinc/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc/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==26.2.1 -v
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
run.sh: line 34: 305192 Segmentation fault      (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-10-26 15:30:46 (305141): bin/bash exited; CPU time 16.132231
2026-10-26 15:30:46 (305141): app exit status: 0x8b
2026-10-26 15:30:46 (305141): called boinc_finish(195)

</stderr_txt>
]]>