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I just changed the input files in the yank default yaml script. After running yank using amber prmtop and inpcrd files for 25 iterations , i got the following error. Unable to understand how the periodic box size decreased?
Can you help me to figure out the problem
2022-09-25 21:03:01,339: Iteration 25/1000
2022-09-25 21:03:01,339: ********************************************************************************
2022-09-25 21:03:01,339: Single node: executing <function ReplicaExchangeSampler._mix_replicas at 0x7fd0af2cc0d0>
2022-09-25 21:03:01,339: Mixing replicas...
2022-09-25 21:03:01,347: Mixing of replicas took 0.008s
2022-09-25 21:03:01,347: Accepted 32498/388962 attempted swaps (8.4%)
2022-09-25 21:03:01,347: Propagating all replicas...
2022-09-25 21:03:01,347: Running _propagate_replica serially.
2022-09-25 21:03:07,902: Running _get_replica_move_statistics serially.
2022-09-25 21:03:07,903: Propagating all replicas took 6.556s
2022-09-25 21:03:07,903: Running _compute_replica_energies serially.
Traceback (most recent call last):
File "/home/aparna/anaconda3/envs/yank1/bin/yank", line 10, in <module>
sys.exit(main())
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/cli.py", line 73, in main
dispatched = getattr(commands, command).dispatch(command_args)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/commands/script.py", line 155, in dispatch
yaml_builder.run_experiments(write_status=write_status)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/experiment.py", line 751, in run_experiments
completed[exp_index] = self._run_experiment(exp, write_status=write_status)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/experiment.py", line 3251, in _run_experiment
built_experiment.run(n_iterations=switch_experiment_interval)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/experiment.py", line 427, in run
alchemical_phase.run(n_iterations=iterations_to_run)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/yank/yank.py", line 1207, in run
self._sampler.run(n_iterations=n_iterations)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/multistate/multistatesampler.py", line 684, in run
self._compute_energies()
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/utils.py", line 87, in _wrapper
return func(*args, **kwargs)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/multistate/multistatesampler.py", line 1318, in _compute_energies
new_energies, replica_ids = mpiplus.distribute(self._compute_replica_energies, range(self.n_replicas),
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/mpiplus/mpiplus.py", line 512, in distribute
all_results = [task(job_args, *other_args, **kwargs) for job_args in distributed_args]
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/mpiplus/mpiplus.py", line 512, in <listcomp>
all_results = [task(job_args, *other_args, **kwargs) for job_args in distributed_args]
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/multistate/multistatesampler.py", line 1358, in _compute_replica_energies
compatible_energies = states.ThermodynamicState.reduced_potential_at_states(
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/states.py", line 937, in reduced_potential_at_states
return [thermodynamic_states[0].reduced_potential(context)]
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmmtools/states.py", line 891, in reduced_potential
openmm_state = context_state.getState(getEnergy=True)
File "/home/aparna/anaconda3/envs/yank1/lib/python3.9/site-packages/openmm/openmm.py", line 12318, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
openmm.OpenMMException: The periodic box size has decreased to less than twice the nonbonded cutoff.
2022-09-25 21:03:08,386: Single node: executing <bound method MultiStateReporter.close of <openmmtools.multistate.multistatereporter.MultiStateReporter object at 0x7fd0abe1b580>>
The text was updated successfully, but these errors were encountered:
I just changed the input files in the yank default yaml script. After running yank using amber prmtop and inpcrd files for 25 iterations , i got the following error. Unable to understand how the periodic box size decreased?
Can you help me to figure out the problem
The text was updated successfully, but these errors were encountered: