Task 38600879

Name	p38_A21_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0201_0
Workunit	31555531
Created	9 Apr 2026, 8:10:28 UTC
Sent	9 Apr 2026, 8:10:34 UTC
Report deadline	14 Apr 2026, 8:10:34 UTC
Received	9 Apr 2026, 12:51:06 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	611154
Run time	4 min 52 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	49,330.47 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	44.25 MB
Peak swap size	58.59 MB
Peak disk usage	2.82 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-09 14:32:19 (371822): wrapper (8.1.26018): starting
2026-04-09 14:32:39 (371822): wrapper: running bin/python (bin/conda-unpack)
2026-04-09 14:32:39 (371822): wrapper: created child process 371836
2026-04-09 14:32:40 (371822): bin/python exited; CPU time 0.084203
2026-04-09 14:32:40 (371822): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-09 14:32:40 (371822): wrapper: created child process 371837
2026-04-09 14:32:41 (371822): bin/tar exited; CPU time 0.559039
2026-04-09 14:32:41 (371822): wrapper: running bin/bash (run.sh)
2026-04-09 14:32:41 (371822): wrapper: created child process 371840
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/1/bin
+++ dirname /var/lib/boinc-client/slots/1/bin
++ local full_path_env=/var/lib/boinc-client/slots/1
+++ basename /var/lib/boinc-client/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/1/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/1/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/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/1/tmp
+ TMP=/var/lib/boinc-client/slots/1/tmp
+ mkdir -p /var/lib/boinc-client/slots/1/tmp
+ echo 'Configure AToM'
+ echo localhost,0:1,1,CUDA,,/var/lib/boinc-client/slots/1/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 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x78c315e43d50>, 'Connection to pypi.org timed out. (connect 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
2026-04-09 14:37:10 (371822): bin/bash exited; CPU time 0.413445
2026-04-09 14:37:10 (371822): app exit status: 0x1
2026-04-09 14:37:10 (371822): called boinc_finish(195)

</stderr_txt>
]]>