Task 38609716

Name	CDK2_A08_A10_r0_1-QUICO_ATM_OpenFF_CDK2-1-6-RND6687_0
Workunit	31562723
Created	15 Apr 2026, 2:19:39 UTC
Sent	15 Apr 2026, 2:19:47 UTC
Report deadline	20 Apr 2026, 2:19:47 UTC
Received	15 Apr 2026, 2:36:50 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	642764
Run time	1 min 15 sec
CPU time	26 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,571.98 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	50.80 MB
Peak swap size	61.48 MB
Peak disk usage	1.48 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-14 19:19:59 (32076): wrapper (8.1.26018): starting
2026-04-14 19:20:29 (32076): wrapper: running bin/python (bin/conda-unpack)
2026-04-14 19:20:29 (32076): wrapper: created child process 32089
2026-04-14 19:20:32 (32076): bin/python exited; CPU time 0.557709
2026-04-14 19:20:32 (32076): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-14 19:20:32 (32076): wrapper: created child process 32090
2026-04-14 19:20:35 (32076): bin/tar exited; CPU time 2.699132
2026-04-14 19:20:35 (32076): wrapper: running bin/bash (run.sh)
2026-04-14 19:20:35 (32076): wrapper: created child process 32092
+ 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
tar: r0/checkpoint.xml: time stamp 2026-04-14 19:24:22 is 214.891188133 s in the future
tar: r1/checkpoint.xml: time stamp 2026-04-14 19:24:23 is 214.818531736 s in the future
tar: r10/checkpoint.xml: time stamp 2026-04-14 19:24:32 is 222.742723799 s in the future
tar: r11/checkpoint.xml: time stamp 2026-04-14 19:24:33 is 222.667006787 s in the future
tar: r12/checkpoint.xml: time stamp 2026-04-14 19:24:34 is 222.587060816 s in the future
tar: r13/checkpoint.xml: time stamp 2026-04-14 19:24:35 is 222.537719599 s in the future
tar: r14/checkpoint.xml: time stamp 2026-04-14 19:24:36 is 222.465215739 s in the future
tar: r15/checkpoint.xml: time stamp 2026-04-14 19:24:37 is 222.39159415 s in the future
tar: r16/checkpoint.xml: time stamp 2026-04-14 19:24:38 is 222.315744028 s in the future
tar: r17/checkpoint.xml: time stamp 2026-04-14 19:24:39 is 222.231976175 s in the future
tar: r18/checkpoint.xml: time stamp 2026-04-14 19:24:40 is 222.179247412 s in the future
tar: r19/checkpoint.xml: time stamp 2026-04-14 19:24:41 is 222.105233851 s in the future
tar: r2/checkpoint.xml: time stamp 2026-04-14 19:24:24 is 204.0298947 s in the future
tar: r20/checkpoint.xml: time stamp 2026-04-14 19:24:42 is 220.949361476 s in the future
tar: r21/checkpoint.xml: time stamp 2026-04-14 19:24:43 is 220.861681334 s in the future
tar: r3/checkpoint.xml: time stamp 2026-04-14 19:24:25 is 201.809608873 s in the future
tar: r4/checkpoint.xml: time stamp 2026-04-14 19:24:26 is 201.733315721 s in the future
tar: r5/checkpoint.xml: time stamp 2026-04-14 19:24:27 is 201.362686207 s in the future
tar: r6/checkpoint.xml: time stamp 2026-04-14 19:24:28 is 201.274156138 s in the future
tar: r7/checkpoint.xml: time stamp 2026-04-14 19:24:29 is 201.191326693 s in the future
tar: r8/checkpoint.xml: time stamp 2026-04-14 19:24:30 is 201.138841111 s in the future
tar: r9/checkpoint.xml: time stamp 2026-04-14 19:24:31 is 201.07410361 s in the future
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A08_A10_input.yaml
+ python bin/rbfe_production QB_A08_A10_input.yaml
run.sh: line 34: 32138 Illegal instruction     (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-04-14 19:21:12 (32076): bin/bash exited; CPU time 28.948617
2026-04-14 19:21:12 (32076): app exit status: 0x84
2026-04-14 19:21:12 (32076): called boinc_finish(195)

</stderr_txt>
]]>