wen-xl
commented
5 years ago I originally used gromacs format geometry .gro. I converted it to .pdb, and then it worked.
Closed wen-xl closed 5 years ago
wen-xl
commented
5 years ago I originally used gromacs format geometry .gro. I converted it to .pdb, and then it worked.
Dear developers,
I'm running "ensemble_molecular_dynamics.ipynb" in example folder with a different geometry. I got the following error during the geometry optimization. It seems like some location is hard-coded to the developer's environment. How you have any suggestions to fix it?
ERROR: CUDA throw detected! Attempting to shut down nicely! CUDA Error -- "an illegal memory access was encountered" 77 in location -- /nh/nest/u/jsmith/scratch/Gits/NeuroChem/src-aevlib/cuda_aev/cuaev_compute.cu:2511 in function -- v_compute_aevec_components()
Traceback (most recent call last): File "ensemble_molecular_dynamics.py", line 73, in
dyn.run(fmax=0.001)
File "/home/.local/lib/python3.6/site-packages/ase/optimize/optimize.py", line 202, in run
for converged in self.irun(fmax, steps):
File "/home/.local/lib/python3.6/site-packages/ase/optimize/optimize.py", line 175, in irun
self.set_force_consistent()
File "/home/.local/lib/python3.6/site-packages/ase/optimize/optimize.py", line 245, in set_force_consistent
self.atoms.get_potential_energy(force_consistent=True)
File "/home/.local/lib/python3.6/site-packages/ase/atoms.py", line 662, in get_potential_energy
self, force_consistent=force_consistent)
File "/home/.local/lib/python3.6/site-packages/ase/calculators/calculator.py", line 505, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/home/.local/lib/python3.6/site-packages/ase/calculators/calculator.py", line 552, in get_property
self.calculate(atoms, [name], system_changes)
File "/home/software/ASE_ANI/lib/ase_interface.py", line 706, in calculate
energy, force, stddev, Fstddev = self.nc.compute_mean_props()
File "/home/software/ASE_ANI/lib/ase_interface.py", line 481, in compute_mean_props
self.E[i] = nc.energy().copy()
RuntimeError: unidentifiable C++ exception