Add HIP device buffer implementation

Part of #4954

src/gromacs/gpu_utils/devicebuffer.h

@@ -56,6 +56,8 @@
 
 #if GMX_GPU_CUDA
 #    include "gromacs/gpu_utils/devicebuffer.cuh"
+#elif GMX_GPU_HIP
+#    include "gromacs/gpu_utils/devicebuffer_hip.h"
 #elif GMX_GPU_OPENCL
 #    include "gromacs/gpu_utils/devicebuffer_ocl.h"
 #elif GMX_GPU_SYCL

src/gromacs/gpu_utils/devicebuffer_datatype.h

@@ -49,7 +49,7 @@
 
 #include "gromacs/math/vectypes.h"
 
-#if GMX_GPU_CUDA
+#if GMX_GPU_CUDA || GMX_GPU_HIP
 
 //! \brief A device-side buffer of ValueTypes
 template<typename ValueType>

src/gromacs/gpu_utils/devicebuffer_hip.h

@@ -0,0 +1,366 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * https://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at https://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
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+ */
+#ifndef GMX_GPU_UTILS_DEVICEBUFFER_HIP_H
+#define GMX_GPU_UTILS_DEVICEBUFFER_HIP_H
+
+/*! \libinternal \file
+ *  \brief Implements the DeviceBuffer type and routines for HIP.
+ *  Should only be included directly by the main DeviceBuffer file devicebuffer.h.
+ *  TODO: the intent is for DeviceBuffer to become a class.
+ *
+ *  \author Paul Bauer <[email protected]>
+ *  \author Julio Maia <[email protected]>
+ *
+ *  \inlibraryapi
+ */
+
+#include "gromacs/gpu_utils/device_context.h"
+#include "gromacs/gpu_utils/device_stream.h"
+#include "gromacs/gpu_utils/devicebuffer_datatype.h"
+#include "gromacs/gpu_utils/gpu_utils.h" //only for GpuApiCallBehavior
+#include "gromacs/gpu_utils/gputraits_hip.h"
+#include "gromacs/gpu_utils/hiputils.h"
+#include "gromacs/utility/gmxassert.h"
+
+/*! \brief
+ * Allocates a device-side buffer.
+ * It is currently a caller's responsibility to call it only on not-yet allocated buffers.
+ *
+ * \tparam        ValueType            Raw value type of the \p buffer.
+ * \param[in,out] buffer               Pointer to the device-side buffer.
+ * \param[in]     numValues            Number of values to accommodate.
+ */
+template<typename ValueType>
+void allocateDeviceBuffer(DeviceBuffer<ValueType>* buffer, size_t numValues, const DeviceContext& /* deviceContext */)
+{
+    GMX_ASSERT(buffer, "needs a buffer pointer");
+    hipError_t stat = hipMalloc(buffer, numValues * sizeof(ValueType));
+    GMX_RELEASE_ASSERT(
+            stat == hipSuccess,
+            ("Allocation of the device buffer failed. " + gmx::getDeviceErrorString(stat)).c_str());
+}
+
+/*! \brief
+ * Frees a device-side buffer.
+ * This does not reset separately stored size/capacity integers,
+ * as this is planned to be a destructor of DeviceBuffer as a proper class,
+ * and no calls on \p buffer should be made afterwards.
+ *
+ * \param[in] buffer  Pointer to the buffer to free.
+ */
+template<typename DeviceBuffer>
+void freeDeviceBuffer(DeviceBuffer* buffer)
+{
+    GMX_ASSERT(buffer, "needs a buffer pointer");
+    if (*buffer)
+    {
+        hipError_t stat = hipFree(*buffer);
+        GMX_RELEASE_ASSERT(
+                stat == hipSuccess,
+                ("Freeing of the device buffer failed. " + gmx::getDeviceErrorString(stat)).c_str());
+    }
+}
+
+/*! \brief
+ * Performs the host-to-device data copy, synchronous or asynchronously on request.
+ *
+ * \tparam        ValueType            Raw value type of the \p buffer.
+ * \param[in,out] buffer               Pointer to the device-side buffer
+ * \param[in]     hostBuffer           Pointer to the raw host-side memory, also typed \p ValueType
+ * \param[in]     startingOffset       Offset (in values) at the device-side buffer to copy into.
+ * \param[in]     numValues            Number of values to copy.
+ * \param[in]     deviceStream         GPU stream to perform asynchronous copy in.
+ * \param[in]     transferKind         Copy type: synchronous or asynchronous.
+ */
+template<typename ValueType>
+void copyToDeviceBuffer(DeviceBuffer<ValueType>* buffer,
+                        const ValueType*         hostBuffer,
+                        size_t                   startingOffset,
+                        size_t                   numValues,
+                        const DeviceStream&      deviceStream,
+                        GpuApiCallBehavior       transferKind,
+                        CommandEvent* /*timingEvent*/)
+{
+    if (numValues == 0)
+    {
+        return;
+    }
+    GMX_ASSERT(buffer, "needs a buffer pointer");
+    GMX_ASSERT(hostBuffer, "needs a host buffer pointer");
+    hipError_t   stat;
+    const size_t bytes = numValues * sizeof(ValueType);
+    switch (transferKind)
+    {
+        case GpuApiCallBehavior::Async:
+            GMX_ASSERT(isHostMemoryPinned(hostBuffer), "Source host buffer was not pinned for HIP");
+            stat = hipMemcpyAsync(*reinterpret_cast<ValueType**>(buffer) + startingOffset,
+                                  hostBuffer,
+                                  bytes,
+                                  hipMemcpyHostToDevice,
+                                  deviceStream.stream());
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Asynchronous H2D copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        case GpuApiCallBehavior::Sync:
+            stat = hipMemcpy(*reinterpret_cast<ValueType**>(buffer) + startingOffset,
+                             hostBuffer,
+                             bytes,
+                             hipMemcpyHostToDevice);
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Synchronous H2D copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        default: throw;
+    }
+}
+
+/*! \brief
+ * Performs the device-to-host data copy, synchronous or asynchronously on request.
+ *
+ * \tparam        ValueType            Raw value type of the \p buffer.
+ * \param[in,out] hostBuffer           Pointer to the raw host-side memory, also typed \p ValueType
+ * \param[in]     buffer               Pointer to the device-side buffer
+ * \param[in]     startingOffset       Offset (in values) at the device-side buffer to copy from.
+ * \param[in]     numValues            Number of values to copy.
+ * \param[in]     deviceStream         GPU stream to perform asynchronous copy in.
+ * \param[in]     transferKind         Copy type: synchronous or asynchronous.
+ */
+template<typename ValueType>
+void copyFromDeviceBuffer(ValueType*               hostBuffer,
+                          DeviceBuffer<ValueType>* buffer,
+                          size_t                   startingOffset,
+                          size_t                   numValues,
+                          const DeviceStream&      deviceStream,
+                          GpuApiCallBehavior       transferKind,
+                          CommandEvent* /*timingEvent*/)
+{
+    if (numValues == 0)
+    {
+        return;
+    }
+    GMX_ASSERT(buffer, "needs a buffer pointer");
+    GMX_ASSERT(hostBuffer, "needs a host buffer pointer");
+
+    hipError_t   stat;
+    const size_t bytes = numValues * sizeof(ValueType);
+    switch (transferKind)
+    {
+        case GpuApiCallBehavior::Async:
+            GMX_ASSERT(isHostMemoryPinned(hostBuffer),
+                       "Destination host buffer was not pinned for HIP");
+            stat = hipMemcpyAsync(hostBuffer,
+                                  *reinterpret_cast<ValueType**>(buffer) + startingOffset,
+                                  bytes,
+                                  hipMemcpyDeviceToHost,
+                                  deviceStream.stream());
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Asynchronous D2H copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        case GpuApiCallBehavior::Sync:
+            stat = hipMemcpy(hostBuffer,
+                             *reinterpret_cast<ValueType**>(buffer) + startingOffset,
+                             bytes,
+                             hipMemcpyDeviceToHost);
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Synchronous D2H copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        default: throw;
+    }
+}
+
+/*! \brief
+ * Performs the device-to-device data copy, synchronous or asynchronously on request.
+ *
+ * \tparam        ValueType                Raw value type of the \p buffer.
+ * \param[in,out] destinationDeviceBuffer  Device-side buffer to copy to
+ * \param[in]     sourceDeviceBuffer       Device-side buffer to copy from
+ * \param[in]     numValues                Number of values to copy.
+ * \param[in]     deviceStream             GPU stream to perform asynchronous copy in.
+ * \param[in]     transferKind             Copy type: synchronous or asynchronous.
+ */
+template<typename ValueType>
+void copyBetweenDeviceBuffers(DeviceBuffer<ValueType>* destinationDeviceBuffer,
+                              DeviceBuffer<ValueType>* sourceDeviceBuffer,
+                              size_t                   numValues,
+                              const DeviceStream&      deviceStream,
+                              GpuApiCallBehavior       transferKind,
+                              CommandEvent* /*timingEvent*/)
+{
+    if (numValues == 0)
+    {
+        return;
+    }
+    GMX_ASSERT(destinationDeviceBuffer, "needs a destination buffer pointer");
+    GMX_ASSERT(sourceDeviceBuffer, "needs a source buffer pointer");
+
+    hipError_t   stat;
+    const size_t bytes = numValues * sizeof(ValueType);
+    switch (transferKind)
+    {
+        case GpuApiCallBehavior::Async:
+            stat = hipMemcpyAsync(*destinationDeviceBuffer,
+                                  *sourceDeviceBuffer,
+                                  bytes,
+                                  hipMemcpyDeviceToDevice,
+                                  deviceStream.stream());
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Asynchronous D2D copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        case GpuApiCallBehavior::Sync:
+            stat = hipMemcpy(*destinationDeviceBuffer, *sourceDeviceBuffer, bytes, hipMemcpyDeviceToDevice);
+            GMX_RELEASE_ASSERT(
+                    stat == hipSuccess,
+                    ("Synchronous D2D copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+            break;
+
+        default: throw;
+    }
+}
+
+/*! \brief
+ * Clears the device buffer asynchronously.
+ *
+ * \tparam        ValueType       Raw value type of the \p buffer.
+ * \param[in,out] buffer          Pointer to the device-side buffer
+ * \param[in]     startingOffset  Offset (in values) at the device-side buffer to start clearing at.
+ * \param[in]     numValues       Number of values to clear.
+ * \param[in]     deviceStream    GPU stream.
+ */
+template<typename ValueType>
+void clearDeviceBufferAsync(DeviceBuffer<ValueType>* buffer,
+                            size_t                   startingOffset,
+                            size_t                   numValues,
+                            const DeviceStream&      deviceStream)
+{
+    if (numValues == 0)
+    {
+        return;
+    }
+    GMX_ASSERT(buffer, "needs a buffer pointer");
+    const size_t bytes   = numValues * sizeof(ValueType);
+    const char   pattern = 0;
+
+    hipError_t stat = hipMemsetAsync(
+            *reinterpret_cast<ValueType**>(buffer) + startingOffset, pattern, bytes, deviceStream.stream());
+
+    GMX_RELEASE_ASSERT(stat == hipSuccess,
+                       ("Couldn't clear the device buffer. " + gmx::getDeviceErrorString(stat)).c_str());
+}
+
+/*! \brief Check the validity of the device buffer.
+ *
+ * Checks if the buffer is not nullptr.
+ *
+ * \todo Add checks on the buffer size when it will be possible.
+ *
+ * \param[in] buffer        Device buffer to be checked.
+ * \param[in] requiredSize  Number of elements that the buffer will have to accommodate.
+ *
+ * \returns Whether the device buffer can be set.
+ */
+template<typename T>
+gmx_unused static bool checkDeviceBuffer(DeviceBuffer<T> buffer, gmx_unused int requiredSize)
+{
+    return buffer != nullptr;
+}
+
+//! Device texture wrapper.
+using DeviceTexture = hipTextureObject_t;
+
+/*! \brief Create a texture object for an array of type ValueType.
+ *
+ * Creates the device buffer, copies data and binds texture object for an array of type ValueType.
+ *
+ * \todo Test if using textures is still relevant on modern hardware.
+ *
+ * \tparam      ValueType      Raw data type.
+ *
+ * \param[out]  deviceBuffer   Device buffer to store data in.
+ * \param[in]   hostBuffer     Host buffer to get date from
+ * \param[in]   numValues      Number of elements in the buffer.
+ * \param[in]   deviceContext  GPU device context.
+ */
+template<typename ValueType>
+void initParamLookupTable(DeviceBuffer<ValueType>* deviceBuffer,
+                          DeviceTexture* /* deviceTexture */,
+                          const ValueType*     hostBuffer,
+                          int                  numValues,
+                          const DeviceContext& deviceContext)
+{
+    if (numValues == 0)
+    {
+        return;
+    }
+    GMX_ASSERT(hostBuffer, "Host buffer should be specified.");
+
+    allocateDeviceBuffer<ValueType>(deviceBuffer, numValues, deviceContext);
+
+    const size_t sizeInBytes = numValues * sizeof(ValueType);
+
+    hipError_t stat = hipMemcpy(
+            *reinterpret_cast<ValueType**>(deviceBuffer), hostBuffer, sizeInBytes, hipMemcpyHostToDevice);
+
+    GMX_RELEASE_ASSERT(stat == hipSuccess,
+                       ("Synchronous H2D copy failed. " + gmx::getDeviceErrorString(stat)).c_str());
+}
+
+/*! \brief Unbind the texture and release the HIP texture object.
+ *
+ * \tparam         ValueType      Raw data type
+ *
+ * \param[in,out]  deviceBuffer   Device buffer to store data in.
+ */
+template<typename ValueType>
+void destroyParamLookupTable(DeviceBuffer<ValueType>* deviceBuffer,
+                             const DeviceTexture* /* deviceTexture */)
+{
+    freeDeviceBuffer(deviceBuffer);
+}
+
+template<typename ValueType>
+ValueType* asMpiPointer(DeviceBuffer<ValueType>& buffer)
+{
+    return buffer;
+}
+
+#endif