Task 38641156

Name	tnks2_A27_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND1181_0
Workunit	31588383
Created	2 May 2026, 8:17:52 UTC
Sent	2 May 2026, 8:17:55 UTC
Report deadline	7 May 2026, 8:17:55 UTC
Received	2 May 2026, 9:36:08 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	637171
Run time	2 min 1 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	58,070.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	43.85 MB
Peak swap size	55.79 MB
Peak disk usage	2.79 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-05-02 11:31:17 (189759): wrapper (8.1.26018): starting
2026-05-02 11:31:35 (189759): wrapper: running bin/python (bin/conda-unpack)
2026-05-02 11:31:35 (189759): wrapper: created child process 189783
2026-05-02 11:31:36 (189759): bin/python exited; CPU time 0.081175
2026-05-02 11:31:36 (189759): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-05-02 11:31:36 (189759): wrapper: created child process 189784
2026-05-02 11:31:37 (189759): bin/tar exited; CPU time 0.466762
2026-05-02 11:31:37 (189759): wrapper: running bin/bash (run.sh)
2026-05-02 11:31:37 (189759): wrapper: created child process 189786
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/16/bin
+++ dirname /var/lib/boinc-client/slots/16/bin
++ local full_path_env=/var/lib/boinc-client/slots/16
+++ basename /var/lib/boinc-client/slots/16
++ local env_name=16
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/16
++ CONDA_PREFIX=/var/lib/boinc-client/slots/16
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/16/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(16) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/16/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/16/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/16:/var/lib/boinc-client/slots/16/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/16:/var/lib/boinc-client/slots/16/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/16/tmp
+ TMP=/var/lib/boinc-client/slots/16/tmp
+ mkdir -p /var/lib/boinc-client/slots/16/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/16/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
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
ERROR: Could not find a version that satisfies the requirement pyaml (from versions: none)
ERROR: No matching distribution found for pyaml
2026-05-02 11:33:16 (189759): bin/bash exited; CPU time 0.526780
2026-05-02 11:33:16 (189759): app exit status: 0x1
2026-05-02 11:33:16 (189759): called boinc_finish(195)

</stderr_txt>
]]>