Skip to content
Snippets Groups Projects
Commit 8d255672 authored by Gerardo Tauriello's avatar Gerardo Tauriello
Browse files

SCHWED-882: tested that OpenMM CPU-platform-failure is properly caught with ext. force fields

parent 16b611d7
No related branches found
No related tags found
No related merge requests found
...@@ -123,16 +123,13 @@ def _SetupMmSimulation(model, force_fields): ...@@ -123,16 +123,13 @@ def _SetupMmSimulation(model, force_fields):
# finally set up the simulation # finally set up the simulation
try: try:
# use fast CPU platform by default # use fast CPU platform by default
# NOTE: settings.platform only relevant for mm.Simulation!
settings.platform = mm.Platform.CPU settings.platform = mm.Platform.CPU
num_cpu_threads = os.getenv('PM3_OPENMM_CPU_THREADS') num_cpu_threads = os.getenv('PM3_OPENMM_CPU_THREADS')
if num_cpu_threads is None: if num_cpu_threads is None:
settings.cpu_properties["CpuThreads"] = "1" settings.cpu_properties["CpuThreads"] = "1"
else: else:
settings.cpu_properties["CpuThreads"] = num_cpu_threads settings.cpu_properties["CpuThreads"] = num_cpu_threads
# TODO: check when platform problem appears when having multiple
# topologies! -> should be here
sim = mm.Simulation(top, ent, settings) sim = mm.Simulation(top, ent, settings)
except RuntimeError as ex: except RuntimeError as ex:
ost.LogWarning("OpenMM failed to initialize with error: %s" % str(ex)) ost.LogWarning("OpenMM failed to initialize with error: %s" % str(ex))
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment