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
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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
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