Task 38582878

Name	PFKFB3_A12_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND2222_0
Workunit	31547112
Created	13 Dec 2025, 13:52:08 UTC
Sent	13 Dec 2025, 13:52:13 UTC
Report deadline	18 Dec 2025, 13:52:13 UTC
Received	14 Dec 2025, 5:52:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641902
Run time	7 hours 16 min 26 sec
CPU time	5 hours 38 min 32 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	14,365.72 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	691.66 MB
Peak swap size	25.93 GB
Peak disk usage	3.66 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
2025-12-14 06:34:33 (96926): wrapper (8.1.26018): starting
2025-12-14 06:35:11 (96926): wrapper: running bin/python (bin/conda-unpack)
2025-12-14 06:35:11 (96926): wrapper: created child process 96930
2025-12-14 06:35:12 (96926): bin/python exited; CPU time 0.462494
2025-12-14 06:35:12 (96926): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-14 06:35:12 (96926): wrapper: created child process 96931
2025-12-14 06:35:16 (96926): bin/tar exited; CPU time 2.750156
2025-12-14 06:35:16 (96926): wrapper: running bin/bash (run.sh)
2025-12-14 06:35:16 (96926): wrapper: created child process 96934
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/39/bin
+++ dirname /var/lib/boinc-client/slots/39/bin
++ local full_path_env=/var/lib/boinc-client/slots/39
+++ basename /var/lib/boinc-client/slots/39
++ local env_name=39
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/39
++ CONDA_PREFIX=/var/lib/boinc-client/slots/39
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/39/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(39) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/39/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/39/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/39:/var/lib/boinc-client/slots/39/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/39:/var/lib/boinc-client/slots/39/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/39/tmp
+ TMP=/var/lib/boinc-client/slots/39/tmp
+ mkdir -p /var/lib/boinc-client/slots/39/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/39/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_A12_A14_input.yaml
+ python bin/rbfe_production QB_A12_A14_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_A12_A14.out r1/QB_A12_A14.out r10/QB_A12_A14.out r11/QB_A12_A14.out r12/QB_A12_A14.out r13/QB_A12_A14.out r14/QB_A12_A14.out r15/QB_A12_A14.out r16/QB_A12_A14.out r17/QB_A12_A14.out r18/QB_A12_A14.out r19/QB_A12_A14.out r2/QB_A12_A14.out r20/QB_A12_A14.out r21/QB_A12_A14.out r3/QB_A12_A14.out r4/QB_A12_A14.out r5/QB_A12_A14.out r6/QB_A12_A14.out r7/QB_A12_A14.out r8/QB_A12_A14.out r9/QB_A12_A14.out 'r*/*.dcd' r0/QB_A12_A14.xtc r1/QB_A12_A14.xtc r10/QB_A12_A14.xtc r11/QB_A12_A14.xtc r12/QB_A12_A14.xtc r13/QB_A12_A14.xtc r14/QB_A12_A14.xtc r15/QB_A12_A14.xtc r16/QB_A12_A14.xtc r17/QB_A12_A14.xtc r18/QB_A12_A14.xtc r19/QB_A12_A14.xtc r2/QB_A12_A14.xtc r20/QB_A12_A14.xtc r21/QB_A12_A14.xtc r3/QB_A12_A14.xtc r4/QB_A12_A14.xtc r5/QB_A12_A14.xtc r6/QB_A12_A14.xtc r7/QB_A12_A14.xtc r8/QB_A12_A14.xtc r9/QB_A12_A14.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 13:50:57 (96926): bin/bash exited; CPU time 20215.596996
2025-12-14 13:50:57 (96926): called boinc_finish(0)

</stderr_txt>
]]>