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Commit 7e01f6d6 authored by zhuww's avatar zhuww
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add HIP platform to relax

parent 8d7950f6
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Showing with 3 additions and 2 deletions
fastfold/relax/amber_minimize.py
View file @ 7e01f6d6
...@@ -94,8 +94,8 @@ def _openmm_minimize( ...@@ -94,8 +94,8 @@ def _openmm_minimize(
_add_restraints(system, pdb, stiffness, restraint_set, exclude_residues) _add_restraints(system, pdb, stiffness, restraint_set, exclude_residues)
integrator = openmm.LangevinIntegrator(0, 0.01, 0.0) integrator = openmm.LangevinIntegrator(0, 0.01, 0.0)
# platform = openmm.Platform.getPlatformByName("CUDA" if use_gpu else "CPU") platform = openmm.Platform.getPlatformByName("HIP" if use_gpu else "CPU")
simulation = openmm_app.Simulation(pdb.topology, system, integrator) simulation = openmm_app.Simulation(pdb.topology, system, integrator, platform)
simulation.context.setPositions(pdb.positions) simulation.context.setPositions(pdb.positions)
ret = {} ret = {}
...@@ -536,6 +536,7 @@ def get_initial_energies( ...@@ -536,6 +536,7 @@ def get_initial_energies(
openmm_pdbs[0].topology, openmm_pdbs[0].topology,
system, system,
openmm.LangevinIntegrator(0, 0.01, 0.0), openmm.LangevinIntegrator(0, 0.01, 0.0),
openmm.Platform.getPlatformByName("CPU"),
) )
energies = [] energies = []
for pdb in openmm_pdbs: for pdb in openmm_pdbs:
......
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