Task 38583615

Name	PFKFB3_A27_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6872_0
Workunit	31547704
Created	14 Dec 2025, 10:25:16 UTC
Sent	14 Dec 2025, 10:25:24 UTC
Report deadline	19 Dec 2025, 10:25:24 UTC
Received	14 Dec 2025, 20:36:21 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	637171
Run time	3 hours 42 min 9 sec
CPU time	3 hours 34 min 19 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,462.25 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	688.10 MB
Peak swap size	25.00 GB
Peak disk usage	3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
2025-12-14 17:51:14 (106354): wrapper (8.1.26018): starting
2025-12-14 17:51:33 (106354): wrapper: running bin/python (bin/conda-unpack)
2025-12-14 17:51:33 (106354): wrapper: created child process 106366
2025-12-14 17:51:34 (106354): bin/python exited; CPU time 0.086508
2025-12-14 17:51:34 (106354): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-14 17:51:34 (106354): wrapper: created child process 106367
2025-12-14 17:51:36 (106354): bin/tar exited; CPU time 1.066015
2025-12-14 17:51:36 (106354): wrapper: running bin/bash (run.sh)
2025-12-14 17:51:36 (106354): wrapper: created child process 106370
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/40/bin
+++ dirname /var/lib/boinc-client/slots/40/bin
++ local full_path_env=/var/lib/boinc-client/slots/40
+++ basename /var/lib/boinc-client/slots/40
++ local env_name=40
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/40
++ CONDA_PREFIX=/var/lib/boinc-client/slots/40
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/40/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(40) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/40/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/40/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/40:/var/lib/boinc-client/slots/40/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/40:/var/lib/boinc-client/slots/40/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/40/tmp
+ TMP=/var/lib/boinc-client/slots/40/tmp
+ mkdir -p /var/lib/boinc-client/slots/40/tmp
+ echo 'Configure AToM'
+ echo localhost,0:1,1,CUDA,,/var/lib/boinc-client/slots/40/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_A27_A10_input.yaml
+ python bin/rbfe_production QB_A27_A10_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
+ echo 'Save output'
+ tar cjvf output.tar.bz2 run.log stderr.txt r0/QB_A27_A10.out r1/QB_A27_A10.out r10/QB_A27_A10.out r11/QB_A27_A10.out r12/QB_A27_A10.out r13/QB_A27_A10.out r14/QB_A27_A10.out r15/QB_A27_A10.out r16/QB_A27_A10.out r17/QB_A27_A10.out r18/QB_A27_A10.out r19/QB_A27_A10.out r2/QB_A27_A10.out r20/QB_A27_A10.out r21/QB_A27_A10.out r3/QB_A27_A10.out r4/QB_A27_A10.out r5/QB_A27_A10.out r6/QB_A27_A10.out r7/QB_A27_A10.out r8/QB_A27_A10.out r9/QB_A27_A10.out 'r*/*.dcd' r0/QB_A27_A10.xtc r1/QB_A27_A10.xtc r10/QB_A27_A10.xtc r11/QB_A27_A10.xtc r12/QB_A27_A10.xtc r13/QB_A27_A10.xtc r14/QB_A27_A10.xtc r15/QB_A27_A10.xtc r16/QB_A27_A10.xtc r17/QB_A27_A10.xtc r18/QB_A27_A10.xtc r19/QB_A27_A10.xtc r2/QB_A27_A10.xtc r20/QB_A27_A10.xtc r21/QB_A27_A10.xtc r3/QB_A27_A10.xtc r4/QB_A27_A10.xtc r5/QB_A27_A10.xtc r6/QB_A27_A10.xtc r7/QB_A27_A10.xtc r8/QB_A27_A10.xtc r9/QB_A27_A10.xtc
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
+ true
+ echo 'Save restart'
+ tar cjvf restart.tar.bz2 r0/checkpoint.xml r1/checkpoint.xml r10/checkpoint.xml r11/checkpoint.xml r12/checkpoint.xml r13/checkpoint.xml r14/checkpoint.xml r15/checkpoint.xml r16/checkpoint.xml r17/checkpoint.xml r18/checkpoint.xml r19/checkpoint.xml r2/checkpoint.xml r20/checkpoint.xml r21/checkpoint.xml r3/checkpoint.xml r4/checkpoint.xml r5/checkpoint.xml r6/checkpoint.xml r7/checkpoint.xml r8/checkpoint.xml r9/checkpoint.xml
2025-12-14 21:33:22 (106354): bin/bash exited; CPU time 12730.755574
2025-12-14 21:33:22 (106354): called boinc_finish(0)

</stderr_txt>
]]>