Task 38617890
| Name | p38_2_A27_A09_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND4858_0 |
| Workunit | 31569468 |
| Created | 18 Apr 2026, 8:16:20 UTC |
| Sent | 18 Apr 2026, 8:16:27 UTC |
| Report deadline | 23 Apr 2026, 8:16:27 UTC |
| Received | 18 Apr 2026, 18:52:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 601014 |
| Run time | 10 hours 36 min 19 sec |
| CPU time | 10 hours 43 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,853.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 641.93 MB |
| Peak swap size | 15.44 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>7.20.5</core_client_version> <![CDATA[ <stderr_txt> 2026-04-18 10:16:37 (8562): wrapper (8.1.26018): starting 2026-04-18 10:17:00 (8562): wrapper: running bin/python (bin/conda-unpack) 2026-04-18 10:17:00 (8562): wrapper: created child process 8566 2026-04-18 10:17:01 (8562): bin/python exited; CPU time 0.149846 2026-04-18 10:17:01 (8562): wrapper: running bin/tar (xjvf input.tar.bz2) 2026-04-18 10:17:01 (8562): wrapper: created child process 8567 2026-04-18 10:17:04 (8562): bin/tar exited; CPU time 1.919478 2026-04-18 10:17:04 (8562): wrapper: running bin/bash (run.sh) 2026-04-18 10:17:04 (8562): wrapper: created child process 8573 + echo 'Setup environment' + source bin/activate ++ _conda_pack_activate ++ local _CONDA_SHELL_FLAVOR ++ '[' -n x ']' ++ _CONDA_SHELL_FLAVOR=bash ++ local script_dir ++ case "$_CONDA_SHELL_FLAVOR" in +++ dirname bin/activate ++ script_dir=bin +++ cd bin +++ pwd ++ local full_path_script_dir=/var/lib/boinc-client/slots/20/bin +++ dirname /var/lib/boinc-client/slots/20/bin ++ local full_path_env=/var/lib/boinc-client/slots/20 +++ basename /var/lib/boinc-client/slots/20 ++ local env_name=20 ++ '[' -n '' ']' ++ export CONDA_PREFIX=/var/lib/boinc-client/slots/20 ++ CONDA_PREFIX=/var/lib/boinc-client/slots/20 ++ export _CONDA_PACK_OLD_PS1= ++ _CONDA_PACK_OLD_PS1= ++ PATH=/var/lib/boinc-client/slots/20/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:. ++ PS1='(20) ' ++ case "$_CONDA_SHELL_FLAVOR" in ++ hash -r ++ local _script_dir=/var/lib/boinc-client/slots/20/etc/conda/activate.d ++ '[' -d /var/lib/boinc-client/slots/20/etc/conda/activate.d ']' + export PATH=/var/lib/boinc-client/slots/20:/var/lib/boinc-client/slots/20/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:. + PATH=/var/lib/boinc-client/slots/20:/var/lib/boinc-client/slots/20/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/20/tmp + TMP=/var/lib/boinc-client/slots/20/tmp + mkdir -p /var/lib/boinc-client/slots/20/tmp + echo 'Configure AToM' + echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/20/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 2026-04-18 10:21:08 is 240.174905881 s in the future tar: r1/checkpoint.xml: time stamp 2026-04-18 10:21:08 is 238.776620411 s in the future tar: r10/checkpoint.xml: time stamp 2026-04-18 10:21:17 is 246.751473918 s in the future tar: r11/checkpoint.xml: time stamp 2026-04-18 10:21:18 is 246.761890241 s in the future tar: r12/checkpoint.xml: time stamp 2026-04-18 10:21:18 is 246.093930055 s in the future tar: r13/checkpoint.xml: time stamp 2026-04-18 10:21:19 is 246.295508946 s in the future tar: r14/checkpoint.xml: time stamp 2026-04-18 10:21:20 is 246.745421301 s in the future tar: r15/checkpoint.xml: time stamp 2026-04-18 10:21:21 is 247.296705242 s in the future tar: r16/checkpoint.xml: time stamp 2026-04-18 10:21:22 is 247.604719168 s in the future tar: r17/checkpoint.xml: time stamp 2026-04-18 10:21:23 is 247.64810889 s in the future tar: r18/checkpoint.xml: time stamp 2026-04-18 10:21:24 is 248.146575238 s in the future tar: r19/checkpoint.xml: time stamp 2026-04-18 10:21:25 is 248.366845641 s in the future tar: r2/checkpoint.xml: time stamp 2026-04-18 10:21:09 is 231.576056681 s in the future tar: r20/checkpoint.xml: time stamp 2026-04-18 10:21:26 is 248.131416884 s in the future tar: r21/checkpoint.xml: time stamp 2026-04-18 10:21:27 is 248.106958473 s in the future tar: r3/checkpoint.xml: time stamp 2026-04-18 10:21:10 is 230.171621466 s in the future tar: r4/checkpoint.xml: time stamp 2026-04-18 10:21:11 is 230.298184672 s in the future tar: r5/checkpoint.xml: time stamp 2026-04-18 10:21:12 is 230.21169967 s in the future tar: r6/checkpoint.xml: time stamp 2026-04-18 10:21:13 is 229.937083185 s in the future tar: r7/checkpoint.xml: time stamp 2026-04-18 10:21:14 is 229.76012185 s in the future tar: r8/checkpoint.xml: time stamp 2026-04-18 10:21:15 is 229.476623942 s in the future tar: r9/checkpoint.xml: time stamp 2026-04-18 10:21:16 is 229.211822274 s in the future + echo 'Run AToM' + CONFIG_FILE=QB_A27_A09_input.yaml + python bin/rbfe_production QB_A27_A09_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_A09.out r1/QB_A27_A09.out r10/QB_A27_A09.out r11/QB_A27_A09.out r12/QB_A27_A09.out r13/QB_A27_A09.out r14/QB_A27_A09.out r15/QB_A27_A09.out r16/QB_A27_A09.out r17/QB_A27_A09.out r18/QB_A27_A09.out r19/QB_A27_A09.out r2/QB_A27_A09.out r20/QB_A27_A09.out r21/QB_A27_A09.out r3/QB_A27_A09.out r4/QB_A27_A09.out r5/QB_A27_A09.out r6/QB_A27_A09.out r7/QB_A27_A09.out r8/QB_A27_A09.out r9/QB_A27_A09.out r0/QB_A27_A09.xtc r1/QB_A27_A09.xtc r10/QB_A27_A09.xtc r11/QB_A27_A09.xtc r12/QB_A27_A09.xtc r13/QB_A27_A09.xtc r14/QB_A27_A09.xtc r15/QB_A27_A09.xtc r16/QB_A27_A09.xtc r17/QB_A27_A09.xtc r18/QB_A27_A09.xtc r19/QB_A27_A09.xtc r2/QB_A27_A09.xtc r20/QB_A27_A09.xtc r21/QB_A27_A09.xtc r3/QB_A27_A09.xtc r4/QB_A27_A09.xtc r5/QB_A27_A09.xtc r6/QB_A27_A09.xtc r7/QB_A27_A09.xtc r8/QB_A27_A09.xtc r9/QB_A27_A09.xtc tar: run.log: file changed as we read it + 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 2026-04-18 20:52:30 (8562): bin/bash exited; CPU time 38463.545270 2026-04-18 20:52:30 (8562): called boinc_finish(0) </stderr_txt> ]]>
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