Task 38624884
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8153_1 |
| Workunit | 31575189 |
| Created | 23 Apr 2026, 8:43:13 UTC |
| Sent | 23 Apr 2026, 8:43:19 UTC |
| Report deadline | 28 Apr 2026, 8:43:19 UTC |
| Received | 23 Apr 2026, 13:40:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 549890 |
| Run time | 5 min 50 sec |
| CPU time | 5 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,133.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 828.84 MB |
| Peak swap size | 46.20 GB |
| Peak disk usage | 1.39 GB |
Stderr output
<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-23 09:31:24 (1361591): wrapper (8.1.26018): starting
2026-04-23 09:32:04 (1361591): wrapper: running bin/python (bin/conda-unpack)
2026-04-23 09:32:04 (1361591): wrapper: created child process 1361622
2026-04-23 09:32:05 (1361591): bin/python exited; CPU time 0.365362
2026-04-23 09:32:05 (1361591): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-23 09:32:05 (1361591): wrapper: created child process 1361623
2026-04-23 09:32:08 (1361591): bin/tar exited; CPU time 2.103127
2026-04-23 09:32:08 (1361591): wrapper: running bin/bash (run.sh)
2026-04-23 09:32:08 (1361591): wrapper: created child process 1361625
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/whitlerd/Desktop/BOINC/slots/21/bin
+++ dirname /home/whitlerd/Desktop/BOINC/slots/21/bin
++ local full_path_env=/home/whitlerd/Desktop/BOINC/slots/21
+++ basename /home/whitlerd/Desktop/BOINC/slots/21
++ local env_name=21
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/21
++ CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/21
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/whitlerd/Desktop/BOINC/slots/21/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(21) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/whitlerd/Desktop/BOINC/slots/21/etc/conda/activate.d
++ '[' -d /home/whitlerd/Desktop/BOINC/slots/21/etc/conda/activate.d ']'
+ export PATH=/home/whitlerd/Desktop/BOINC/slots/21:/home/whitlerd/Desktop/BOINC/slots/21/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/whitlerd/Desktop/BOINC/slots/21:/home/whitlerd/Desktop/BOINC/slots/21/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/whitlerd/Desktop/BOINC/slots/21/tmp
+ TMP=/home/whitlerd/Desktop/BOINC/slots/21/tmp
+ mkdir -p /home/whitlerd/Desktop/BOINC/slots/21/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/whitlerd/Desktop/BOINC/slots/21/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_A07_A15_input.yaml
+ python bin/rbfe_production QB_A07_A15_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/home/whitlerd/Desktop/BOINC/slots/21/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/21/lib/python3.11/site-packages/openmm/openmm.py", line 15506, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
2026-04-23 09:37:12 (1361591): bin/bash exited; CPU time 315.361018
2026-04-23 09:37:12 (1361591): app exit status: 0x1
2026-04-23 09:37:12 (1361591): called boinc_finish(195)
</stderr_txt>
]]>
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