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"platforms/hip/tests/TestHipCustomCPPForce.cpp" did not exist on "3bcd80b397b7ea640fc0444b428933f20d62dbbb"
Commit 97e37952 authored by peastman's avatar peastman
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Merge pull request #554 from peastman/master 

Fixed error in OpenCL MonteCarloBarostat in double precision
parents 25f1080a 67004571
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Showing with 5 additions and 3 deletions
platforms/opencl/src/OpenCLKernels.cpp
View file @ 97e37952
......@@ -5885,7 +5885,7 @@ OpenCLApplyMonteCarloBarostatKernel::~OpenCLApplyMonteCarloBarostatKernel() {
}
void OpenCLApplyMonteCarloBarostatKernel::initialize(const System& system, const Force& thermostat) {
savedPositions = OpenCLArray::create<mm_float4>(cl, cl.getPaddedNumAtoms(), "savedPositions");
savedPositions = new OpenCLArray(cl, cl.getPaddedNumAtoms(), cl.getUseDoublePrecision() ? sizeof(mm_double4) : sizeof(mm_float4), "savedPositions");
cl::Program program = cl.createProgram(OpenCLKernelSources::monteCarloBarostat);
kernel = cl::Kernel(program, "scalePositions");
}
......@@ -5919,7 +5919,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
kernel.setArg<cl::Buffer>(7, moleculeAtoms->getDeviceBuffer());
kernel.setArg<cl::Buffer>(8, moleculeStartIndex->getDeviceBuffer());
}
cl.getQueue().enqueueCopyBuffer(cl.getPosq().getDeviceBuffer(), savedPositions->getDeviceBuffer(), 0, 0, cl.getPosq().getSize()*sizeof(mm_float4));
int bytesToCopy = cl.getPosq().getSize()*(cl.getUseDoublePrecision() ? sizeof(mm_double4) : sizeof(mm_float4));
cl.getQueue().enqueueCopyBuffer(cl.getPosq().getDeviceBuffer(), savedPositions->getDeviceBuffer(), 0, 0, bytesToCopy);
kernel.setArg<cl_float>(0, (cl_float) scaleX);
kernel.setArg<cl_float>(1, (cl_float) scaleY);
kernel.setArg<cl_float>(2, (cl_float) scaleZ);
......@@ -5932,7 +5933,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
}
void OpenCLApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) {
cl.getQueue().enqueueCopyBuffer(savedPositions->getDeviceBuffer(), cl.getPosq().getDeviceBuffer(), 0, 0, cl.getPosq().getSize()*sizeof(mm_float4));
int bytesToCopy = cl.getPosq().getSize()*(cl.getUseDoublePrecision() ? sizeof(mm_double4) : sizeof(mm_float4));
cl.getQueue().enqueueCopyBuffer(savedPositions->getDeviceBuffer(), cl.getPosq().getDeviceBuffer(), 0, 0, bytesToCopy);
}
OpenCLRemoveCMMotionKernel::~OpenCLRemoveCMMotionKernel() {
......
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