Open clecust opened 11 months ago
The OpenMM implementation only supports single GPU MD, for multi-GPU you can try the LAMMPS MACE calculator.
@jharrymoore any idea why the slow down might be?
Hi @clecust, is your simulation writing out a netcdf file? I believe the issue you are seeing is related to a memory leak in the netcdf library, hence this reporter was removed . Could I check that your version of openmmtools is up to date with the main branch?
Hi @clecust, is your simulation writing out a netcdf file? I believe the issue you are seeing is related to a memory leak in the netcdf library, hence this reporter was removed . Could I check that your version of openmmtools is up to date with the main branch?
Sorry, I'm not very familiar with netcdf files. I only save PDB and CSV files using PDBReporter and StateDataReporter, respectively. PDB files are saved every 100 steps. Here is my relevant openmm-torch version information:
openmm 8.0.0rc2 py310h2996cf7_0 conda-forge/label/openmm_rc openmm-torch 1.0rc1 cuda112py310h93f1983_0 conda-forge/label/openmm-torch_rc
Hi, I found two problems when performing molecular dynamics simulations using MACE-OPENMM.