Task 38616803

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-18 07:19:04 (7078): wrapper (8.1.26018): starting
2026-04-18 07:19:21 (7078): wrapper: running bin/python (bin/conda-unpack)
2026-04-18 07:19:21 (7078): wrapper: created child process 7082
2026-04-18 07:19:22 (7078): bin/python exited; CPU time 0.145244
2026-04-18 07:19:22 (7078): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-18 07:19:22 (7078): wrapper: created child process 7083
2026-04-18 07:19:23 (7078): bin/tar exited; CPU time 0.285977
2026-04-18 07:19:23 (7078): wrapper: running bin/bash (run.sh)
2026-04-18 07:19:23 (7078): wrapper: created child process 7085
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/config/slots/0/bin
+++ dirname /config/slots/0/bin
++ local full_path_env=/config/slots/0
+++ basename /config/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/config/slots/0
++ CONDA_PREFIX=/config/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/config/slots/0/etc/conda/activate.d
++ '[' -d /config/slots/0/etc/conda/activate.d ']'
+ export PATH=/config/slots/0:/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/config/slots/0:/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/config/slots/0/tmp
+ TMP=/config/slots/0/tmp
+ mkdir -p /config/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/config/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_A01_A37_input.yaml
+ python bin/rbfe_production QB_A01_A37_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
2026-04-19 08:41:09 (728): wrapper (8.1.26018): starting
2026-04-19 08:42:53 (728): wrapper: running bin/bash (run.sh)
2026-04-19 08:42:53 (728): wrapper: created child process 735
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/config/slots/0/bin
+++ dirname /config/slots/0/bin
++ local full_path_env=/config/slots/0
+++ basename /config/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/config/slots/0
++ CONDA_PREFIX=/config/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/config/slots/0/etc/conda/activate.d
++ '[' -d /config/slots/0/etc/conda/activate.d ']'
+ export PATH=/config/slots/0:/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/config/slots/0:/config/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/config/slots/0/tmp
+ TMP=/config/slots/0/tmp
+ mkdir -p /config/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/config/slots/0/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A01_A37_input.yaml
+ python bin/rbfe_production QB_A01_A37_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "/config/slots/0/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/config/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/config/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/config/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
    self.start_worker()
  File "/config/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "/config/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 229, in _openmm_worker_makecontext
    self.platform = Platform.getPlatformByName(self.platform_name)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/config/slots/0/lib/python3.11/site-packages/openmm/openmm.py", line 9567, in getPlatformByName
    return _openmm.Platform_getPlatformByName(name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: There is no registered Platform called "CUDA"
2026-04-19 08:43:34 (728): bin/bash exited; CPU time 8.441925
2026-04-19 08:43:34 (728): app exit status: 0x1
2026-04-19 08:43:34 (728): called boinc_finish(195)

</stderr_txt>
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