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tsoc
openmm
Commits
625f6440
Commit
625f6440
authored
Feb 08, 2017
by
Peter Eastman
Browse files
Disable CPU PME when using dispersion PME on OpenCL
parent
09d22418
Changes
2
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2 changed files
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1 addition
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9 deletions
+1
-9
platforms/opencl/include/OpenCLKernels.h
platforms/opencl/include/OpenCLKernels.h
+0
-1
platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
+1
-8
No files found.
platforms/opencl/include/OpenCLKernels.h
View file @
625f6440
...
@@ -663,7 +663,6 @@ private:
...
@@ -663,7 +663,6 @@ private:
OpenCLFFT3D
*
fft
;
OpenCLFFT3D
*
fft
;
OpenCLFFT3D
*
dispersionFft
;
OpenCLFFT3D
*
dispersionFft
;
Kernel
cpuPme
;
Kernel
cpuPme
;
Kernel
cpuDispersionPme
;
PmeIO
*
pmeio
;
PmeIO
*
pmeio
;
SyncQueuePostComputation
*
syncQueue
;
SyncQueuePostComputation
*
syncQueue
;
cl
::
Kernel
ewaldSumsKernel
;
cl
::
Kernel
ewaldSumsKernel
;
...
...
platforms/opencl/src/OpenCLKernels.cpp
View file @
625f6440
...
@@ -1779,7 +1779,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
...
@@ -1779,7 +1779,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
bool deviceIsCpu = (cl.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU);
bool deviceIsCpu = (cl.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU);
if (deviceIsCpu)
if (deviceIsCpu)
pmeDefines["DEVICE_IS_CPU"] = "1";
pmeDefines["DEVICE_IS_CPU"] = "1";
if (cl.getPlatformData().useCpuPme) {
if (cl.getPlatformData().useCpuPme
&& !doLJPME
) {
// Create the CPU PME kernel.
// Create the CPU PME kernel.
try {
try {
...
@@ -1790,13 +1790,6 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
...
@@ -1790,13 +1790,6 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
pmeio = new PmeIO(cl, addForcesKernel);
pmeio = new PmeIO(cl, addForcesKernel);
cl.addPreComputation(new PmePreComputation(cl, cpuPme, *pmeio));
cl.addPreComputation(new PmePreComputation(cl, cpuPme, *pmeio));
cl.addPostComputation(new PmePostComputation(cpuPme, *pmeio));
cl.addPostComputation(new PmePostComputation(cpuPme, *pmeio));
if (doLJPME) {
cpuDispersionPme = getPlatform().createKernel(CalcDispersionPmeReciprocalForceKernel::Name(), *cl.getPlatformData().context);
cpuDispersionPme.getAs<CalcDispersionPmeReciprocalForceKernel>().initialize(dispersionGridSizeX, dispersionGridSizeY,
dispersionGridSizeZ, numParticles, dispersionAlpha);
cl.addPreComputation(new PmePreComputation(cl, cpuDispersionPme, *pmeio));
cl.addPostComputation(new PmePostComputation(cpuDispersionPme, *pmeio));
}
}
}
catch (OpenMMException& ex) {
catch (OpenMMException& ex) {
// The CPU PME plugin isn't available.
// The CPU PME plugin isn't available.
...
...
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