/* -------------------------------------------------------------------------- * * 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. * * -------------------------------------------------------------------------- */ #include "CudaTests.h" #include "TestPeriodicTorsionForce.h" void testParallelComputation() { System system; const int numParticles = 200; for (int i = 0; i < numParticles; i++) system.addParticle(1.0); PeriodicTorsionForce* force = new PeriodicTorsionForce(); for (int i = 3; i < numParticles; i++) force->addTorsion(i-3, i-2, i-1, i, 2, 1.1, i); system.addForce(force); vector positions(numParticles); for (int i = 0; i < numParticles; i++) positions[i] = Vec3(i, i%2, i%3); VerletIntegrator integrator1(0.01); Context context1(system, integrator1, platform); context1.setPositions(positions); State state1 = context1.getState(State::Forces | State::Energy); VerletIntegrator integrator2(0.01); string deviceIndex = platform.getPropertyValue(context1, CudaPlatform::CudaDeviceIndex()); map props; props[CudaPlatform::CudaDeviceIndex()] = deviceIndex+","+deviceIndex; Context context2(system, integrator2, platform, props); context2.setPositions(positions); State state2 = context2.getState(State::Forces | State::Energy); ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5); for (int i = 0; i < numParticles; i++) ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5); } void runPlatformTests() { testParallelComputation(); }