Always use nvrtc for compilation (#4146)

* Always use nvrtc for compilation

* Install nvrtc on CI

* Workaround for compiler error

* Set empty values for deprecated properties

plugins/cudacompiler/src/CudaCompilerKernels.h

-#ifndef OPENMM_CUDACOMPILER_KERNELS_H_
-#define OPENMM_CUDACOMPILER_KERNELS_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) 2015-2021 Stanford University and the Authors.      *
- * 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 "internal/windowsExportCudaCompiler.h"
-#include "CudaKernels.h"
-#include <string>
-
-namespace OpenMM {
-
-/**
- * This kernel is a compiler for CUDA kernels based on the runtime compilation feature
- * introduced in CUDA 7.
- */
-class OPENMM_EXPORT_CUDACOMPILER CudaRuntimeCompilerKernel : public CudaCompilerKernel {
-public:
-    CudaRuntimeCompilerKernel(const std::string& name, const Platform& platform);
-    /**
-     * Compile a kernel to PTX.
-     *
-     * @param source     the source code for the kernel
-     * @param options    the flags to be passed to the compiler
-     * @param cu         the CudaContext for which the kernel is being compiled
-     */
-    std::string createModule(const std::string& source, const std::string& flags, CudaContext& cu);
-    /**
-     * Get the maximum architecture version the compiler supports.
-     */
-    int getMaxSupportedArchitecture() const {
-        return maxSupportedArchitecture;
-    }
-private:
-    int maxSupportedArchitecture;
-};
-
-} // namespace OpenMM
-
-#endif /*OPENMM_CUDACOMPILER_KERNELS_H_*/

plugins/cudacompiler/tests/CMakeLists.txt

-#
-# Testing
-#
-
-ENABLE_TESTING()
-
-INCLUDE_DIRECTORIES(${CUDA_INCLUDE_DIR})
-
-# 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} ${SHARED_TARGET})
-    IF (APPLE)
-        SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS} -F/Library/Frameworks -framework CUDA" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
-    ELSE (APPLE)
-        SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
-    ENDIF (APPLE)
-    ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
-
-ENDFOREACH(TEST_PROG ${TEST_PROGS})

plugins/cudacompiler/tests/TestCudaCompiler.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) 2008-2015 Stanford University and the Authors.      *
- * 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.                                     *
- * -------------------------------------------------------------------------- */
-
-/**
- * This tests using the CUDA runtime compiler plugin to compile kernels.
- */
-
-#include "openmm/internal/AssertionUtilities.h"
-#include "openmm/Context.h"
-#include "CudaPlatform.h"
-#include "ReferencePlatform.h"
-#include "openmm/HarmonicBondForce.h"
-#include "openmm/NonbondedForce.h"
-#include "openmm/System.h"
-#include "openmm/LangevinIntegrator.h"
-#include "openmm/VerletIntegrator.h"
-#include "openmm/internal/ContextImpl.h"
-#include "CudaArray.h"
-#include "CudaNonbondedUtilities.h"
-#include "SimTKOpenMMRealType.h"
-#include "sfmt/SFMT.h"
-#include <iostream>
-#include <vector>
-
-using namespace OpenMM;
-using namespace std;
-
-CudaPlatform platform;
-
-extern "C" void registerCudaCompilerKernelFactories();
-
-/**
- * A simple test taken from the NonbondedForce test suite.  Make sure it works as
- * expected when using the runtime compiler.
- */
-void testCoulomb() {
-    System system;
-    system.addParticle(1.0);
-    system.addParticle(1.0);
-    VerletIntegrator integrator(0.01);
-    NonbondedForce* forceField = new NonbondedForce();
-    forceField->addParticle(0.5, 1, 0);
-    forceField->addParticle(-1.5, 1, 0);
-    system.addForce(forceField);
-    Context context(system, integrator, platform);
-    vector<Vec3> positions(2);
-    positions[0] = Vec3(0, 0, 0);
-    positions[1] = Vec3(2, 0, 0);
-    context.setPositions(positions);
-    State state = context.getState(State::Forces | State::Energy);
-    const vector<Vec3>& forces = state.getForces();
-    double force = ONE_4PI_EPS0*(-0.75)/4.0;
-    ASSERT_EQUAL_VEC(Vec3(-force, 0, 0), forces[0], 1e-5);
-    ASSERT_EQUAL_VEC(Vec3(force, 0, 0), forces[1], 1e-5);
-    ASSERT_EQUAL_TOL(ONE_4PI_EPS0*(-0.75)/2.0, state.getPotentialEnergy(), 1e-5);
-}
-
-int main(int argc, char* argv[]) {
-    try {
-        Platform::registerPlatform(&platform);
-        registerCudaCompilerKernelFactories();
-        // Ensure that we won't use cached kernels.
-        platform.setPropertyDefaultValue(CudaPlatform::CudaTempDirectory(), "this does not exist");
-        testCoulomb();
-    }
-    catch(const exception& e) {
-        cout << "exception: " << e.what() << endl;
-        return 1;
-    }
-    cout << "Done" << endl;
-    return 0;
-}