Issues in StateDataReporter #35
argha-chakraborty
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I am running the exact same code given for the alanine dipeptide case. The following error is coming -
#"Step","T[atoms] (K)","T[s_phi] (K)","T[s_psi] (K)","s_phi","phi","s_psi","psi","Speed (ns/day)"
Traceback (most recent call last):
File "/home/argha/my_work/projects/project_free_energy/alanine_dipeptide/ufed_given_test/simulation.py", line 46, in
simulation.step(nsteps)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/ufedmm/ufedmm.py", line 1134, in step
self._simulate(endStep=self.currentStep + steps)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/openmm/app/simulation.py", line 263, in _simulate
self._generate_reports(unwrapped, False)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/openmm/app/simulation.py", line 282, in _generate_reports
reporter.report(self, state)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/openmm/app/statedatareporter.py", line 205, in report
self._checkForErrors(simulation, state)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/openmm/app/statedatareporter.py", line 362, in _checkForErrors
energy = (state.getKineticEnergy()+state.getPotentialEnergy()).value_in_unit(unit.kilojoules_per_mole)
File "/home/argha/miniconda3/envs/tica-env/lib/python3.10/site-packages/openmm/openmm.py", line 8526, in getKineticEnergy
val = _openmm.State_getKineticEnergy(self)
openmm.OpenMMException: Invoked getKineticEnergy() on a State which does not contain energies.
When I am calling simulation, reporters.append(app.StateDataReporter()), no error is shown. But for that case 'multipleTemperatures=True' is not available.
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