array deletion error
Posted: Sun Dec 11, 2016 5:41 pm
Hi,
I'm running a version of OpenMM 7 compiled from source from the github version. I've been running it for a few months, without any noticeable issues. However, the current set of simulations I'm trying to run give me the following error:
Traceback (most recent call last):
File "equilibrate_npt.py", line 26, in <module>
simulation.step(writeFreq)
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/app/simulation.py", line 132, in step
self._simulate(endStep=self.currentStep+steps)
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/app/simulation.py", line 194, in _simulate
self.integrator.step(10) # Only take 10 steps at a time, to give Python more chances to respond to a control-c.
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/openmm.py", line 3552, in step
return _openmm.LangevinIntegrator_step(self, steps)
Exception: Error downloading array diisMatrix: CUDA error (700)
Exception Exception: 'Error deleting array bondParams: CUDA error (700)' in <built-in function delete_Context> ignored
Exception Exception: 'Error deleting array langevinParams: CUDA error (700)' in <built-in function delete_LangevinIntegrator> ignored
The simulations are: protein in water system with ~30K atoms being simulated in the NPT ensemble at 300K 1atm with the Langevin Integrator and a MonteCarloBarostat with the AMOEBA force field and a 1fs timestep. The simulation is 5 ns long. I have previously run simulations with a different protein but identical simulation setup upto ~1ns, and I have not had this problem occur. However, in this set of simulations, I'm seeing job death between 1-3ns simulation time, with this above error. What might be the issue here?
Regards.
I'm running a version of OpenMM 7 compiled from source from the github version. I've been running it for a few months, without any noticeable issues. However, the current set of simulations I'm trying to run give me the following error:
Traceback (most recent call last):
File "equilibrate_npt.py", line 26, in <module>
simulation.step(writeFreq)
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/app/simulation.py", line 132, in step
self._simulate(endStep=self.currentStep+steps)
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/app/simulation.py", line 194, in _simulate
self.integrator.step(10) # Only take 10 steps at a time, to give Python more chances to respond to a control-c.
File "/opt/python/lib/python2.7/site-packages/simtk/openmm/openmm.py", line 3552, in step
return _openmm.LangevinIntegrator_step(self, steps)
Exception: Error downloading array diisMatrix: CUDA error (700)
Exception Exception: 'Error deleting array bondParams: CUDA error (700)' in <built-in function delete_Context> ignored
Exception Exception: 'Error deleting array langevinParams: CUDA error (700)' in <built-in function delete_LangevinIntegrator> ignored
The simulations are: protein in water system with ~30K atoms being simulated in the NPT ensemble at 300K 1atm with the Langevin Integrator and a MonteCarloBarostat with the AMOEBA force field and a 1fs timestep. The simulation is 5 ns long. I have previously run simulations with a different protein but identical simulation setup upto ~1ns, and I have not had this problem occur. However, in this set of simulations, I'm seeing job death between 1-3ns simulation time, with this above error. What might be the issue here?
Regards.