Task 38582038

Stderr output

<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2025-12-12 21:15:44 (450964): wrapper (8.1.26018): starting
2025-12-12 21:16:26 (450964): wrapper: running bin/python (bin/conda-unpack)
2025-12-12 21:16:26 (450964): wrapper: created child process 450978
2025-12-12 21:16:27 (450964): bin/python exited; CPU time 0.465210
2025-12-12 21:16:27 (450964): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-12 21:16:27 (450964): wrapper: created child process 450979
2025-12-12 21:16:29 (450964): bin/tar exited; CPU time 1.134103
2025-12-12 21:16:29 (450964): wrapper: running bin/bash (run.sh)
2025-12-12 21:16:29 (450964): wrapper: created child process 450981
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/keith/Desktop/BOINC/slots/89/bin
+++ dirname /home/keith/Desktop/BOINC/slots/89/bin
++ local full_path_env=/home/keith/Desktop/BOINC/slots/89
+++ basename /home/keith/Desktop/BOINC/slots/89
++ local env_name=89
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/keith/Desktop/BOINC/slots/89
++ CONDA_PREFIX=/home/keith/Desktop/BOINC/slots/89
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/keith/Desktop/BOINC/slots/89/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(89) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/keith/Desktop/BOINC/slots/89/etc/conda/activate.d
++ '[' -d /home/keith/Desktop/BOINC/slots/89/etc/conda/activate.d ']'
+ export PATH=/home/keith/Desktop/BOINC/slots/89:/home/keith/Desktop/BOINC/slots/89/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/keith/Desktop/BOINC/slots/89:/home/keith/Desktop/BOINC/slots/89/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/keith/Desktop/BOINC/slots/89/tmp
+ TMP=/home/keith/Desktop/BOINC/slots/89/tmp
+ mkdir -p /home/keith/Desktop/BOINC/slots/89/tmp
+ echo 'Configure AToM'
+ echo localhost,0:2,1,CUDA,,/home/keith/Desktop/BOINC/slots/89/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_A24_A43_input.yaml
+ python bin/rbfe_production QB_A24_A43_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "/home/keith/Desktop/BOINC/slots/89/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/async_re.py", line 53, in __init__
    self._checkInput()
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 265, in _checkInput
    super()._checkInput()
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/async_re.py", line 157, in _checkInput
    self._exit('JOB_TRANSPORT needs to be specified')
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/async_re.py", line 69, in _exit
    self.checkpointJob()
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 47, in checkpointJob
    for repl in range(self.nreplicas):
                      ^^^^^^^^^^^^^^
  File "/home/keith/Desktop/BOINC/slots/89/lib/python3.11/site-packages/atom_openmm/async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'nreplicas'
2025-12-12 21:16:36 (450964): bin/bash exited; CPU time 12.930743
2025-12-12 21:16:36 (450964): app exit status: 0x1
2025-12-12 21:16:36 (450964): called boinc_finish(195)

</stderr_txt>
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