Task 38596044

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-03-24 12:06:44 (67542): wrapper (8.1.26018): starting
2026-03-24 12:07:09 (67542): wrapper: running bin/python (bin/conda-unpack)
2026-03-24 12:07:09 (67542): wrapper: created child process 67545
2026-03-24 12:07:11 (67542): bin/python exited; CPU time 0.267790
2026-03-24 12:07:11 (67542): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-03-24 12:07:11 (67542): wrapper: created child process 67546
2026-03-24 12:07:15 (67542): bin/tar exited; CPU time 3.069306
2026-03-24 12:07:15 (67542): wrapper: running bin/bash (run.sh)
2026-03-24 12:07:15 (67542): wrapper: created child process 67548
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/BOINC/slots/0/bin
+++ dirname /BOINC/slots/0/bin
++ local full_path_env=/BOINC/slots/0
+++ basename /BOINC/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/BOINC/slots/0
++ CONDA_PREFIX=/BOINC/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/BOINC/slots/0/etc/conda/activate.d
++ '[' -d /BOINC/slots/0/etc/conda/activate.d ']'
+ export PATH=/BOINC/slots/0:/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/BOINC/slots/0:/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/BOINC/slots/0/tmp
+ TMP=/BOINC/slots/0/tmp
+ mkdir -p /BOINC/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/BOINC/slots/0/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_A06_A07_input.yaml
+ python bin/rbfe_production QB_A06_A07_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "/BOINC/slots/0/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/BOINC/slots/0/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
2026-03-24 12:08:02 (67542): bin/bash exited; CPU time 42.952759
2026-03-24 12:08:02 (67542): app exit status: 0x1
2026-03-24 12:08:02 (67542): called boinc_finish(195)

</stderr_txt>
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