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WESTPA error with init.sh in gromacs 2022.3 NaCl tutorial

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Sangram Prusty

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Jun 25, 2024, 6:33:33 PM6/25/24
to westpa-users
Dear WESTPA community,

I am new to WESTPA and have been trying to go through the NaCl tutorial(https://github.com/westpa/westpa_tutorials/tree/main/additional_tutorials/basic_nacl_gmx) using gromacs 2022.3. When I am trying to prepare the system for WESTPA run using init.sh I am getting the error pasted below. From my limited knowledge I think there might be some issue with reading of the bstates however I am not very sure. So if anyone can suggest me how to troubleshoot this error it would be greatly appreciated.

"Updating system with the options from the configuration file
Creating HDF5 file '/home/prustysp/Documents/tutorials/WESTPA/test_WESTPA_gromacs_nacl/west.h5'
1 target state(s) present
Calculating progress coordinate values for basis states.
Traceback (most recent call last):
  File "/home/prustysp/miniconda3/envs/westpa/bin/w_init", line 10, in <module>
    sys.exit(entry_point())
             ^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/cli/core/w_init.py", line 111, in entry_point
    initialize(
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/cli/core/w_init.py", line 218, in initialize
    sim_manager.initialize_simulation(
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/sim_manager.py", line 297, in initialize_simulation
    self.get_bstate_pcoords(basis_states)
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/sim_manager.py", line 238, in get_bstate_pcoords
    basis_states[fmap[future]].pcoord = future.get_result().pcoord
                                        ^^^^^^^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/work_managers/core.py", line 334, in get_result
    raise self._exception.with_traceback(self._traceback)
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/work_managers/threads.py", line 22, in run
    result = self.fn(*self.args, **self.kwargs)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/wm_ops.py", line 10, in get_pcoord
    propagator = westpa.rc.get_propagator()
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/_rc.py", line 466, in get_propagator
    self._propagator = self.new_propagator()
                       ^^^^^^^^^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/_rc.py", line 458, in new_propagator
    propagator = ExecutablePropagator()
                 ^^^^^^^^^^^^^^^^^^^^^^
  File "/home/prustysp/miniconda3/envs/westpa/lib/python3.12/site-packages/westpa/core/propagators/executable.py", line 282, in __init__
    for dsinfo in dataset_configs:
TypeError: 'NoneType' object is not iterable"


Thank You!
Regards,
Sangram

Jeremy Leung

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Jun 25, 2024, 7:01:37 PM6/25/24
to westpa-users
Hi Sangram,

Please delete line 42 in the west.cfg. We will issue a fix in the near future.

Thanks,

Jeremy Leung
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