Merge pull request #4632 from ex-rzr/make-hip-standard-platform

HIP platform

plugins/amoeba/platforms/hip/src/AmoebaHipKernels.cpp

+/* -------------------------------------------------------------------------- *
+ *                               OpenMMAmoeba                                 *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2008-2021 Stanford University and the Authors.      *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman, Mark Friedrichs                                    *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program 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 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#ifdef WIN32
+  #define _USE_MATH_DEFINES // Needed to get M_PI
+#endif
+#include "AmoebaHipKernels.h"
+#include "openmm/common/ContextSelector.h"
+#include "openmm/internal/ContextImpl.h"
+#include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h"
+#include "openmm/internal/AmoebaMultipoleForceImpl.h"
+#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
+#include "openmm/internal/AmoebaTorsionTorsionForceImpl.h"
+#include "openmm/internal/AmoebaVdwForceImpl.h"
+#include "openmm/internal/NonbondedForceImpl.h"
+#include "HipBondedUtilities.h"
+#include "HipForceInfo.h"
+#include "HipKernelSources.h"
+#include "SimTKOpenMMRealType.h"
+#include "jama_lu.h"
+
+#include <algorithm>
+#include <cmath>
+#ifdef _MSC_VER
+#include <windows.h>
+#endif
+
+using namespace OpenMM;
+using namespace std;
+
+/* -------------------------------------------------------------------------- *
+ *                             AmoebaMultipole                                *
+ * -------------------------------------------------------------------------- */
+
+HipCalcAmoebaMultipoleForceKernel::~HipCalcAmoebaMultipoleForceKernel() {
+    ContextSelector selector(cc);
+    if (fft != NULL)
+        delete fft;
+}
+
+void HipCalcAmoebaMultipoleForceKernel::initialize(const System& system, const AmoebaMultipoleForce& force) {
+    CommonCalcAmoebaMultipoleForceKernel::initialize(system, force);
+    if (usePME) {
+        ContextSelector selector(cc);
+        HipArray& grid1 = cu.unwrap(pmeGrid1);
+        HipArray& grid2 = cu.unwrap(pmeGrid2);
+        fft = cu.createFFT(gridSizeX, gridSizeY, gridSizeZ, false, cu.getCurrentStream(), grid1, grid2);
+    }
+}
+
+void HipCalcAmoebaMultipoleForceKernel::computeFFT(bool forward) {
+    fft->execFFT(forward);
+}
+
+/* -------------------------------------------------------------------------- *
+ *                           HippoNonbondedForce                              *
+ * -------------------------------------------------------------------------- */
+
+HipCalcHippoNonbondedForceKernel::~HipCalcHippoNonbondedForceKernel() {
+    ContextSelector selector(cc);
+    if (sort != NULL)
+        delete sort;
+    if (fft != NULL)
+        delete fft;
+    if (dfft != NULL)
+        delete dfft;
+}
+
+void HipCalcHippoNonbondedForceKernel::initialize(const System& system, const HippoNonbondedForce& force) {
+    CommonCalcHippoNonbondedForceKernel::initialize(system, force);
+    if (usePME) {
+        ContextSelector selector(cc);
+        sort = new HipSort(cu, new SortTrait(), cc.getNumAtoms());
+        HipArray& grid1 = cu.unwrap(pmeGrid1);
+        HipArray& grid2 = cu.unwrap(pmeGrid2);
+        fft = cu.createFFT(gridSizeX, gridSizeY, gridSizeZ, true, cu.getCurrentStream(), grid1, grid2);
+        dfft = cu.createFFT(dispersionGridSizeX, dispersionGridSizeY, dispersionGridSizeZ, true, cu.getCurrentStream(), grid1, grid2);
+    }
+}
+
+void HipCalcHippoNonbondedForceKernel::computeFFT(bool forward, bool dispersion) {
+    if (dispersion) {
+        dfft->execFFT(forward);
+    }
+    else {
+        fft->execFFT(forward);
+    }
+}
+
+void HipCalcHippoNonbondedForceKernel::sortGridIndex() {
+    sort->sort(dynamic_cast<HipContext&>(cc).unwrap(pmeAtomGridIndex));
+}

plugins/amoeba/platforms/hip/src/AmoebaHipKernels.h

+#ifndef AMOEBA_OPENMM_HIPKERNELS_H_
+#define AMOEBA_OPENMM_HIPKERNELS_H_
+
+/* -------------------------------------------------------------------------- *
+ *                              OpenMMAmoeba                                  *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2008-2021 Stanford University and the Authors.      *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Mark Friedrichs, Peter Eastman                                    *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program 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 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include "openmm/amoebaKernels.h"
+#include "openmm/kernels.h"
+#include "openmm/System.h"
+#include "HipContext.h"
+#include "HipNonbondedUtilities.h"
+#include "HipSort.h"
+#include "HipFFT3D.h"
+#include "AmoebaCommonKernels.h"
+
+namespace OpenMM {
+
+/**
+ * This kernel is invoked by AmoebaMultipoleForce to calculate the forces acting on the system and the energy of the system.
+ */
+class HipCalcAmoebaMultipoleForceKernel : public CommonCalcAmoebaMultipoleForceKernel {
+public:
+    HipCalcAmoebaMultipoleForceKernel(const std::string& name, const Platform& platform, HipContext& cu, const System& system) :
+            CommonCalcAmoebaMultipoleForceKernel(name, platform, cu, system), cu(cu), fft(NULL) {
+    }
+    ~HipCalcAmoebaMultipoleForceKernel();
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     * @param force      the AmoebaMultipoleForce this kernel will be used for
+     */
+    void initialize(const System& system, const AmoebaMultipoleForce& force);
+    /**
+     * Compute the FFT.
+     */
+    void computeFFT(bool forward);
+    /**
+     * Get whether charge spreading should be done in fixed point.
+     */
+    bool useFixedPointChargeSpreading() const {
+        return cc.getUseDoublePrecision() || !dynamic_cast<HipContext&>(cc).getSupportsHardwareFloatGlobalAtomicAdd();
+    }
+private:
+    HipContext& cu;
+    HipFFT3D* fft;
+};
+
+/**
+ * This kernel is invoked by HippoNonbondedForce to calculate the forces acting on the system and the energy of the system.
+ */
+class HipCalcHippoNonbondedForceKernel : public CommonCalcHippoNonbondedForceKernel {
+public:
+    HipCalcHippoNonbondedForceKernel(const std::string& name, const Platform& platform, HipContext& cu, const System& system) :
+            CommonCalcHippoNonbondedForceKernel(name, platform, cu, system), cu(cu), sort(NULL), fft(NULL), dfft(NULL) {
+    }
+    ~HipCalcHippoNonbondedForceKernel();
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     * @param force      the HippoNonbondedForce this kernel will be used for
+     */
+    void initialize(const System& system, const HippoNonbondedForce& force);
+    /**
+     * Compute the FFT.
+     */
+    void computeFFT(bool forward, bool dispersion);
+    /**
+     * Get whether charge spreading should be done in fixed point.
+     */
+    bool useFixedPointChargeSpreading() const {
+        return cc.getUseDoublePrecision() || !dynamic_cast<HipContext&>(cc).getSupportsHardwareFloatGlobalAtomicAdd();
+    }
+    /**
+     * Sort the atom grid indices.
+     */
+    void sortGridIndex();
+private:
+    class SortTrait : public HipSort::SortTrait {
+        int getDataSize() const {return 8;}
+        int getKeySize() const {return 4;}
+        const char* getDataType() const {return "int2";}
+        const char* getKeyType() const {return "int";}
+        const char* getMinKey() const {return "(-2147483647-1)";}
+        const char* getMaxKey() const {return "2147483647";}
+        const char* getMaxValue() const {return "make_int2(2147483647, 2147483647)";}
+        const char* getSortKey() const {return "value.y";}
+    };
+    HipContext& cu;
+    HipSort* sort;
+    HipFFT3D* fft;
+    HipFFT3D* dfft;
+};
+
+} // namespace OpenMM
+
+#endif /*AMOEBA_OPENMM_HIPKERNELS_H*/

plugins/amoeba/platforms/hip/tests/CMakeLists.txt

+#
+# Testing
+#
+
+ENABLE_TESTING()
+
+INCLUDE_DIRECTORIES(${OPENMM_DIR}/plugins/amoeba/tests)
+INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/hip/tests)
+
+# Automatically create tests using files named "Test*.cpp"
+FILE(GLOB TEST_PROGS "*Test*.cpp")
+FOREACH(TEST_PROG ${TEST_PROGS})
+    GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
+
+    # Link with shared library
+    ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
+    TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
+    SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
+    ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
+    IF(OPENMM_BUILD_HIP_DOUBLE_PRECISION_TESTS)
+        ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
+        ADD_TEST(${TEST_ROOT}Double ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} double)
+    ENDIF(OPENMM_BUILD_HIP_DOUBLE_PRECISION_TESTS)
+
+ENDFOREACH(TEST_PROG ${TEST_PROGS})

plugins/amoeba/platforms/hip/tests/HipAmoebaTests.h

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipTests.h"
+
+extern "C" void registerAmoebaHipKernelFactories();
+
+using namespace OpenMM;
+
+void setupKernels (int argc, char* argv[]) {
+    registerAmoebaHipKernelFactories();
+    platform = dynamic_cast<HipPlatform&>(Platform::getPlatformByName("HIP"));
+    initializeTests(argc, argv);
+}

plugins/amoeba/platforms/hip/tests/TestHipAmoebaExtrapolatedPolarization.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestAmoebaExtrapolatedPolarization.h"
+
+void runPlatformTests() {}

plugins/amoeba/platforms/hip/tests/TestHipAmoebaGeneralizedKirkwoodForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestAmoebaGeneralizedKirkwoodForce.h"
+
+void runPlatformTests() {}

plugins/amoeba/platforms/hip/tests/TestHipAmoebaMultipoleForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestAmoebaMultipoleForce.h"
+
+void runPlatformTests() {
+    testNoQuadrupoles(false);
+    testNoQuadrupoles(true);
+}

plugins/amoeba/platforms/hip/tests/TestHipAmoebaTorsionTorsionForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestAmoebaTorsionTorsionForce.h"
+
+void runPlatformTests() {}

plugins/amoeba/platforms/hip/tests/TestHipAmoebaVdwForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestAmoebaVdwForce.h"
+
+void runPlatformTests() {}

plugins/amoeba/platforms/hip/tests/TestHipHippoNonbondedForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestHippoNonbondedForce.h"
+
+void runPlatformTests() {}

plugins/amoeba/platforms/hip/tests/TestHipWcaDispersionForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2021 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipAmoebaTests.h"
+#include "TestWcaDispersionForce.h"
+
+void runPlatformTests() {}

plugins/drude/CMakeLists.txt

@@ -123,6 +123,15 @@ IF(OPENMM_BUILD_DRUDE_CUDA_LIB)
     ADD_SUBDIRECTORY(platforms/cuda)
 ENDIF(OPENMM_BUILD_DRUDE_CUDA_LIB)
 
+IF(OPENMM_BUILD_HIP_LIB)
+    SET(OPENMM_BUILD_DRUDE_HIP_LIB ON CACHE BOOL "Build Drude implementation for HIP")
+ELSE(OPENMM_BUILD_HIP_LIB)
+    SET(OPENMM_BUILD_DRUDE_HIP_LIB OFF CACHE BOOL "Build Drude implementation for HIP")
+ENDIF(OPENMM_BUILD_HIP_LIB)
+IF(OPENMM_BUILD_DRUDE_HIP_LIB)
+    ADD_SUBDIRECTORY(platforms/hip)
+ENDIF(OPENMM_BUILD_DRUDE_HIP_LIB)
+
 INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_DRUDE_TARGET})
 IF(OPENMM_BUILD_STATIC_LIB)
   INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${STATIC_DRUDE_TARGET})

plugins/drude/platforms/hip/CMakeLists.txt

+#---------------------------------------------------
+# OpenMM HIP Drude Integrator
+#
+# Creates OpenMMDrudeHIP library.
+#
+# Windows:
+#   OpenMMDrudeHIP.dll
+#   OpenMMDrudeHIP.lib
+# Unix:
+#   libOpenMMDrudeHIP.so
+#----------------------------------------------------
+
+# The source is organized into subdirectories, but we handle them all from
+# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
+SET(OPENMM_SOURCE_SUBDIRS . ../common)
+
+
+# Collect up information about the version of the OpenMM library we're building
+# and make it available to the code so it can be built into the binaries.
+
+SET(OPENMMDRUDEHIP_LIBRARY_NAME OpenMMDrudeHIP)
+
+SET(SHARED_TARGET ${OPENMMDRUDEHIP_LIBRARY_NAME})
+
+# These are all the places to search for header files which are
+# to be part of the API.
+SET(API_INCLUDE_DIRS) # start empty
+FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
+    # append
+    SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
+                         ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
+                         ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
+ENDFOREACH(subdir)
+
+# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
+# and absolute pathnames.
+SET(API_REL_INCLUDE_FILES)   # start these out empty
+SET(API_ABS_INCLUDE_FILES)
+
+FOREACH(dir ${API_INCLUDE_DIRS})
+    FILE(GLOB fullpaths ${dir}/*.h)	# returns full pathnames
+    SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
+
+    FOREACH(pathname ${fullpaths})
+        GET_FILENAME_COMPONENT(filename ${pathname} NAME)
+        SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
+    ENDFOREACH(pathname)
+ENDFOREACH(dir)
+
+# collect up source files
+SET(SOURCE_FILES) # empty
+SET(SOURCE_INCLUDE_FILES)
+
+FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
+    FILE(GLOB_RECURSE src_files  ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
+    FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
+    SET(SOURCE_FILES         ${SOURCE_FILES}         ${src_files})   #append
+    SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
+    INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
+ENDFOREACH(subdir)
+
+SET(COMMON_KERNELS_CPP ${CMAKE_CURRENT_BINARY_DIR}/../common/src/CommonDrudeKernelSources.cpp)
+SET(SOURCE_FILES ${SOURCE_FILES} ${COMMON_KERNELS_CPP})
+
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/../common/src)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/hip/include)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/hip/src)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/hip/src)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/common/include)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/common/src)
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_BINARY_DIR}/../common/src)
+
+# Create the library
+
+SET_SOURCE_FILES_PROPERTIES(${COMMON_KERNELS_CPP} PROPERTIES GENERATED TRUE)
+ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
+ADD_DEPENDENCIES(${SHARED_TARGET} DrudeCommonKernels)
+
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME} ${PTHREADS_LIB})
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME}HIP)
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${SHARED_DRUDE_TARGET})
+SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
+SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}")
+
+INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
+
+IF(BUILD_TESTING AND OPENMM_BUILD_HIP_TESTS)
+    SUBDIRS(tests)
+ENDIF(BUILD_TESTING AND OPENMM_BUILD_HIP_TESTS)

plugins/drude/platforms/hip/include/HipDrudeKernelFactory.h

+#ifndef OPENMM_HIPDRUDEKERNELFACTORY_H_
+#define OPENMM_HIPDRUDEKERNELFACTORY_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "openmm/KernelFactory.h"
+
+namespace OpenMM {
+
+/**
+ * This KernelFactory creates kernels for the HIP implementation of the Drude plugin.
+ */
+
+class HipDrudeKernelFactory : public KernelFactory {
+public:
+    KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
+};
+
+} // namespace OpenMM
+
+#endif /*OPENMM_HIPDRUDEKERNELFACTORY_H_*/

plugins/drude/platforms/hip/src/HipDrudeKernelFactory.cpp

+/* -------------------------------------------------------------------------- *
+ *                              OpenMMDrude                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2011-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program 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 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include <exception>
+
+#include "HipDrudeKernelFactory.h"
+#include "CommonDrudeKernels.h"
+#include "HipContext.h"
+#include "openmm/internal/windowsExport.h"
+#include "openmm/internal/ContextImpl.h"
+#include "openmm/OpenMMException.h"
+
+using namespace OpenMM;
+
+extern "C" OPENMM_EXPORT void registerPlatforms() {
+}
+
+extern "C" OPENMM_EXPORT void registerKernelFactories() {
+    try {
+        Platform& platform = Platform::getPlatformByName("HIP");
+        HipDrudeKernelFactory* factory = new HipDrudeKernelFactory();
+        platform.registerKernelFactory(CalcDrudeForceKernel::Name(), factory);
+        platform.registerKernelFactory(IntegrateDrudeLangevinStepKernel::Name(), factory);
+        platform.registerKernelFactory(IntegrateDrudeSCFStepKernel::Name(), factory);
+    }
+    catch (std::exception ex) {
+        // Ignore
+    }
+}
+
+extern "C" OPENMM_EXPORT void registerDrudeHipKernelFactories() {
+    try {
+        Platform::getPlatformByName("HIP");
+    }
+    catch (...) {
+        Platform::registerPlatform(new HipPlatform());
+    }
+    registerKernelFactories();
+}
+
+KernelImpl* HipDrudeKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
+    HipContext& cu = *static_cast<HipPlatform::PlatformData*>(context.getPlatformData())->contexts[0];
+    if (name == CalcDrudeForceKernel::Name())
+        return new CommonCalcDrudeForceKernel(name, platform, cu);
+    if (name == IntegrateDrudeLangevinStepKernel::Name())
+        return new CommonIntegrateDrudeLangevinStepKernel(name, platform, cu);
+    if (name == IntegrateDrudeSCFStepKernel::Name())
+        return new CommonIntegrateDrudeSCFStepKernel(name, platform, cu);
+    throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
+}

plugins/drude/platforms/hip/tests/CMakeLists.txt

+#
+# Testing
+#
+
+ENABLE_TESTING()
+
+INCLUDE_DIRECTORIES(${OPENMM_DIR}/plugins/drude/tests)
+INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/hip/tests)
+
+# Automatically create tests using files named "Test*.cpp"
+FILE(GLOB TEST_PROGS "*Test*.cpp")
+FOREACH(TEST_PROG ${TEST_PROGS})
+    GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
+
+    # Link with shared library
+    ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
+    TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_DRUDE_TARGET} ${SHARED_TARGET})
+    SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
+    ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
+    IF(OPENMM_BUILD_HIP_DOUBLE_PRECISION_TESTS)
+        ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
+        ADD_TEST(${TEST_ROOT}Double ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} double)
+    ENDIF(OPENMM_BUILD_HIP_DOUBLE_PRECISION_TESTS)
+
+ENDFOREACH(TEST_PROG ${TEST_PROGS})

plugins/drude/platforms/hip/tests/HipDrudeTests.h

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipTests.h"
+
+extern "C" void registerDrudeHipKernelFactories();
+
+using namespace OpenMM;
+
+void setupKernels (int argc, char* argv[]) {
+    registerDrudeHipKernelFactories();
+    platform = dynamic_cast<HipPlatform&>(Platform::getPlatformByName("HIP"));
+    initializeTests(argc, argv);
+}

plugins/drude/platforms/hip/tests/TestHipDrudeForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipDrudeTests.h"
+#include "TestDrudeForce.h"
+
+void runPlatformTests() {}

plugins/drude/platforms/hip/tests/TestHipDrudeLangevinIntegrator.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipDrudeTests.h"
+#include "TestDrudeLangevinIntegrator.h"
+
+void runPlatformTests() {}

plugins/drude/platforms/hip/tests/TestHipDrudeNoseHoover.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2021 Advanced Micro Devices, Inc.                   *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipDrudeTests.h"
+#include "TestDrudeNoseHoover.h"
+
+void runPlatformTests() {}