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tsoc
openmm
Commits
09d22418
Commit
09d22418
authored
Feb 08, 2017
by
Peter Eastman
Browse files
Disable CPU PME when using dispersion PME
parent
5ef1d4eb
Changes
2
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2 changed files
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1 addition
and
9 deletions
+1
-9
platforms/cuda/include/CudaKernels.h
platforms/cuda/include/CudaKernels.h
+0
-1
platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+1
-8
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platforms/cuda/include/CudaKernels.h
View file @
09d22418
...
...
@@ -680,7 +680,6 @@ private:
CudaArray
*
pmeEnergyBuffer
;
CudaSort
*
sort
;
Kernel
cpuPme
;
Kernel
cpuDispersionPme
;
PmeIO
*
pmeio
;
CUstream
pmeStream
;
CUevent
pmeSyncEvent
;
...
...
platforms/cuda/src/CudaKernels.cpp
View file @
09d22418
...
...
@@ -1804,7 +1804,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
if (cu.getPlatformData().deterministicForces)
pmeDefines["USE_DETERMINISTIC_FORCES"] = "1";
CUmodule module = cu.createModule(CudaKernelSources::vectorOps+CudaKernelSources::pme, pmeDefines);
if (cu.getPlatformData().useCpuPme) {
if (cu.getPlatformData().useCpuPme
&& !doLJPME
) {
// Create the CPU PME kernel.
try {
...
...
@@ -1814,13 +1814,6 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
pmeio = new PmeIO(cu, addForcesKernel);
cu.addPreComputation(new PmePreComputation(cu, cpuPme, *pmeio));
cu.addPostComputation(new PmePostComputation(cpuPme, *pmeio));
if (doLJPME) {
cpuDispersionPme = getPlatform().createKernel(CalcDispersionPmeReciprocalForceKernel::Name(), *cu.getPlatformData().context);
cpuDispersionPme.getAs<CalcDispersionPmeReciprocalForceKernel>().initialize(dispersionGridSizeX, dispersionGridSizeY,
dispersionGridSizeZ, numParticles, dispersionAlpha);
cu.addPreComputation(new PmePreComputation(cu, cpuDispersionPme, *pmeio));
cu.addPostComputation(new PmePostComputation(cpuDispersionPme, *pmeio));
}
}
catch (OpenMMException& ex) {
// The CPU PME plugin isn't available.
...
...
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