/* -------------------------------------------------------------------------- * * 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) 2008-2021 Stanford University and the Authors. * * Portions copyright (c) 2020 Advanced Micro Devices, Inc. * * Authors: Peter Eastman, Nicholas Curtis * * 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" #include "TestNonbondedForce.h" #include void testDeterministicForces() { // Check that the HipDeterministicForces property works correctly. const int numParticles = 1000; System system; system.setDefaultPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(2.1, 6, 0), Vec3(-1.5, -0.5, 6)); NonbondedForce *nonbonded = new NonbondedForce(); nonbonded->setNonbondedMethod(NonbondedForce::PME); system.addForce(nonbonded); vector positions; OpenMM_SFMT::SFMT sfmt; init_gen_rand(0, sfmt); for (int i = 0; i < numParticles; i++) { system.addParticle(1.0); nonbonded->addParticle(i%2 == 0 ? 1 : -1, 1, 0); positions.push_back(Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5)*6); } VerletIntegrator integrator(0.001); map properties; properties[HipPlatform::HipDeterministicForces()] = "true"; Context context(system, integrator, platform, properties); context.setPositions(positions); State state1 = context.getState(State::Forces); State state2 = context.getState(State::Forces); // All forces should be *exactly* equal. for (int i = 0; i < numParticles; i++) { ASSERT_EQUAL(state1.getForces()[i][0], state2.getForces()[i][0]); ASSERT_EQUAL(state1.getForces()[i][1], state2.getForces()[i][1]); ASSERT_EQUAL(state1.getForces()[i][2], state2.getForces()[i][2]); } } bool canRunHugeTest() { // Create a minimal context just to see which device is being used. System system; system.addParticle(1.0); VerletIntegrator integrator(1.0); Context context(system, integrator, platform); int deviceIndex = stoi(platform.getPropertyValue(context, HipPlatform::HipDeviceIndex())); // Find out how much memory the device has. hipDevice_t device; hipDeviceGet(&device, deviceIndex); size_t memory; hipDeviceTotalMem(&memory, device); // Only run the huge test if the device has at least 4 GB of memory. return (memory >= 4*(size_t(1)<<30)); } void runPlatformTests() { testParallelComputation(NonbondedForce::NoCutoff); testParallelComputation(NonbondedForce::Ewald); testParallelComputation(NonbondedForce::PME); testParallelComputation(NonbondedForce::LJPME); testReordering(); testDeterministicForces(); if (canRunHugeTest()) testHugeSystem(); }