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Commit debe1662 authored by peastman's avatar peastman
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Fixed error in OpenCL MonteCarloBarostat in double precision

parent 0fc61dbf
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Showing with 5 additions and 3 deletions
platforms/opencl/src/OpenCLKernels.cpp
View file @ debe1662
...@@ -5885,7 +5885,7 @@ OpenCLApplyMonteCarloBarostatKernel::~OpenCLApplyMonteCarloBarostatKernel() { ...@@ -5885,7 +5885,7 @@ OpenCLApplyMonteCarloBarostatKernel::~OpenCLApplyMonteCarloBarostatKernel() {
} }
void OpenCLApplyMonteCarloBarostatKernel::initialize(const System& system, const Force& thermostat) { 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); cl::Program program = cl.createProgram(OpenCLKernelSources::monteCarloBarostat);
kernel = cl::Kernel(program, "scalePositions"); kernel = cl::Kernel(program, "scalePositions");
} }
...@@ -5919,7 +5919,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context, ...@@ -5919,7 +5919,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
kernel.setArg<cl::Buffer>(7, moleculeAtoms->getDeviceBuffer()); kernel.setArg<cl::Buffer>(7, moleculeAtoms->getDeviceBuffer());
kernel.setArg<cl::Buffer>(8, moleculeStartIndex->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>(0, (cl_float) scaleX);
kernel.setArg<cl_float>(1, (cl_float) scaleY); kernel.setArg<cl_float>(1, (cl_float) scaleY);
kernel.setArg<cl_float>(2, (cl_float) scaleZ); kernel.setArg<cl_float>(2, (cl_float) scaleZ);
...@@ -5932,7 +5933,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context, ...@@ -5932,7 +5933,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
} }
void OpenCLApplyMonteCarloBarostatKernel::restoreCoordinates(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() { OpenCLRemoveCMMotionKernel::~OpenCLRemoveCMMotionKernel() {
......
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