--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
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+ */
+/*! \internal \file
+ *
+ * \brief Implements GPU Force Reduction using SYCL
+ *
+ * \author Alan Gray <alang@nvidia.com>
+ * \author Andrey Alekseenko <al42and@gmail.com>
+ *
+ * \ingroup module_mdlib
+ */
+
+#include "gmxpre.h"
+
+#include "gpuforcereduction_impl_internal.h"
+
+#include <utility>
+
+#include "gromacs/gpu_utils/gmxsycl.h"
+#include "gromacs/gpu_utils/devicebuffer.h"
+#include "gromacs/gpu_utils/gpu_utils.h"
+#include "gromacs/gpu_utils/gpueventsynchronizer_sycl.h"
+#include "gromacs/utility/template_mp.h"
+
+namespace gmx
+{
+
+using cl::sycl::access::mode;
+
+template<bool addRvecForce, bool accumulateForce>
+static auto reduceKernel(cl::sycl::handler& cgh,
+ DeviceAccessor<Float3, mode::read> a_nbnxmForce,
+ OptionalAccessor<Float3, mode::read, addRvecForce> a_rvecForceToAdd,
+ DeviceAccessor<Float3, accumulateForce ? mode::read_write : mode::write> a_forceTotal,
+ DeviceAccessor<int, cl::sycl::access::mode::read> a_cell,
+ const int atomStart)
+{
+ cgh.require(a_nbnxmForce);
+ if constexpr (addRvecForce)
+ {
+ cgh.require(a_rvecForceToAdd);
+ }
+ cgh.require(a_forceTotal);
+ cgh.require(a_cell);
+
+ return [=](cl::sycl::id<1> itemIdx) {
+ // Set to nbnxnm force, then perhaps accumulate further to it
+ Float3 temp = a_nbnxmForce[a_cell[itemIdx]];
+
+ if constexpr (accumulateForce)
+ {
+ temp += a_forceTotal[itemIdx + atomStart];
+ }
+
+ if constexpr (addRvecForce)
+ {
+ temp += a_rvecForceToAdd[itemIdx + atomStart];
+ }
+
+ a_forceTotal[itemIdx + atomStart] = temp;
+ };
+}
+
+template<bool addRvecForce, bool accumulateForce>
+class ReduceKernelName;
+
+template<bool addRvecForce, bool accumulateForce>
+static void launchReductionKernel_(const int numAtoms,
+ const int atomStart,
+ const DeviceBuffer<Float3>& b_nbnxmForce,
+ const DeviceBuffer<Float3>& b_rvecForceToAdd,
+ DeviceBuffer<Float3>& b_forceTotal,
+ const DeviceBuffer<int>& b_cell,
+ const DeviceStream& deviceStream)
+{
+ const cl::sycl::range<1> rangeNumAtoms(numAtoms);
+ cl::sycl::queue queue = deviceStream.stream();
+
+ // We only need parts of b_rvecForceToAdd and b_forceTotal, so sub-buffers would be appropriate.
+ // But hipSYCL does not support them yet, nor plans to. See Issue #4019.
+
+ queue.submit([&](cl::sycl::handler& cgh) {
+ auto kernel = reduceKernel<addRvecForce, accumulateForce>(
+ cgh, b_nbnxmForce, b_rvecForceToAdd, b_forceTotal, b_cell, atomStart);
+ cgh.parallel_for<ReduceKernelName<addRvecForce, accumulateForce>>(rangeNumAtoms, kernel);
+ });
+}
+
+/*! \brief Select templated kernel and launch it. */
+void launchForceReductionKernel(int numAtoms,
+ int atomStart,
+ bool addRvecForce,
+ bool accumulate,
+ DeviceBuffer<Float3> d_nbnxmForceToAdd,
+ DeviceBuffer<Float3> d_rvecForceToAdd,
+ DeviceBuffer<Float3> d_baseForce,
+ DeviceBuffer<int> d_cell,
+ const DeviceStream& deviceStream)
+{
+ dispatchTemplatedFunction(
+ [&](auto addRvecForce_, auto accumulateForce_) {
+ return launchReductionKernel_<addRvecForce_, accumulateForce_>(
+ numAtoms, atomStart, d_nbnxmForceToAdd, d_rvecForceToAdd, d_baseForce, d_cell, deviceStream);
+ },
+ addRvecForce,
+ accumulate);
+}
+
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff