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schwede
ProMod3
Commits
8d255672
Commit
8d255672
authored
9 years ago
by
Gerardo Tauriello
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SCHWED-882
: tested that OpenMM CPU-platform-failure is properly caught with ext. force fields
parent
16b611d7
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modelling/pymod/_pipeline.py
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modelling/pymod/_pipeline.py
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and
4 deletions
modelling/pymod/_pipeline.py
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View file @
8d255672
...
@@ -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
))
...
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