TestHipCustomCompoundBondForce.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.               *
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 * Portions copyright (c) 2012-2015 Stanford University and the Authors.      *
 * Portions copyright (c) 2020 Advanced Micro Devices, Inc.                   *
 * Authors: Peter Eastman, Nicholas Curtis                                    *
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#include "HipTests.h"
#include "TestCustomCompoundBondForce.h"

void testParallelComputation() {
    System system;
    const int numParticles = 200;
    for (int i = 0; i < numParticles; i++)
        system.addParticle(1.0);
    CustomCompoundBondForce* force = new CustomCompoundBondForce(2, ("(distance(p1,p2)-1.1)^2"));
    vector<int> particles(2);
    vector<double> params;
    for (int i = 1; i < numParticles; i++) {
        particles[0] = i-1;
        particles[1] = i;
        force->addBond(particles, params);
    }
    system.addForce(force);
    vector<Vec3> positions(numParticles);
    for (int i = 0; i < numParticles; i++)
        positions[i] = Vec3(i, 0, 0);
    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, HipPlatform::HipDeviceIndex());
    map<string, string> props;
    props[HipPlatform::HipDeviceIndex()] = 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();
}