From 8d255672c208eaffb5edfb1dd7f023704fbc9950 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Thu, 19 May 2016 15:31:48 +0200
Subject: [PATCH] SCHWED-882: tested that OpenMM CPU-platform-failure is
properly caught with ext. force fields
---
modelling/pymod/_pipeline.py | 5 +----
1 file changed, 1 insertion(+), 4 deletions(-)
diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py
index bf9f77c9..5f059d52 100644
--- a/modelling/pymod/_pipeline.py
+++ b/modelling/pymod/_pipeline.py
@@ -123,16 +123,13 @@ def _SetupMmSimulation(model, force_fields):
# finally set up the simulation
try:
# use fast CPU platform by default
+ # NOTE: settings.platform only relevant for mm.Simulation!
settings.platform = mm.Platform.CPU
num_cpu_threads = os.getenv('PM3_OPENMM_CPU_THREADS')
if num_cpu_threads is None:
settings.cpu_properties["CpuThreads"] = "1"
else:
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)
except RuntimeError as ex:
ost.LogWarning("OpenMM failed to initialize with error: %s" % str(ex))
--
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