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tsoc
openmm
Commits
77fc4c17
Commit
77fc4c17
authored
Jan 23, 2017
by
Peter Eastman
Browse files
Fixed bug applying periodic boundary conditions to interaction groups
parent
02e7a5d6
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platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
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platforms/opencl/src/OpenCLKernels.cpp
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77fc4c17
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@@ -2676,7 +2676,6 @@ double OpenCLCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool
interactionGroupKernel.setArg<cl::Buffer>(index++, cl.getEnergyBuffer().getDeviceBuffer());
interactionGroupKernel.setArg<cl::Buffer>(index++, cl.getPosq().getDeviceBuffer());
interactionGroupKernel.setArg<cl::Buffer>(index++, interactionGroupData->getDeviceBuffer());
setPeriodicBoxArgs(cl, interactionGroupKernel, index);
index += 5;
for (int i = 0; i < (int) params->getBuffers().size(); i++)
interactionGroupKernel.setArg<cl::Memory>(index++, params->getBuffers()[i].getMemory());
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@@ -2685,6 +2684,7 @@ double OpenCLCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool
if (globals != NULL)
interactionGroupKernel.setArg<cl::Buffer>(index++, globals->getDeviceBuffer());
}
setPeriodicBoxArgs(cl, interactionGroupKernel, 4);
int forceThreadBlockSize = max(32, cl.getNonbondedUtilities().getForceThreadBlockSize());
cl.executeKernel(interactionGroupKernel, numGroupThreadBlocks*forceThreadBlockSize, forceThreadBlockSize);
}
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