TestOpenCLNonbondedForce.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
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 * 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        *
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 * Authors: Peter Eastman                                                     *
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#define CL_HPP_ENABLE_EXCEPTIONS
#define CL_HPP_TARGET_OPENCL_VERSION 120
#define CL_HPP_MINIMUM_OPENCL_VERSION 120
#include "OpenCLTests.h"
#include "TestNonbondedForce.h"
#include "opencl.hpp"
#include <string>

void testParallelComputation(NonbondedForce::NonbondedMethod method) {
    System system;
    const int numParticles = 200;
    for (int i = 0; i < numParticles; i++)
        system.addParticle(1.0);
    NonbondedForce* force = new NonbondedForce();
    for (int i = 0; i < numParticles; i++)
        force->addParticle(i%2-0.5, 0.5, 1.0);
    force->setNonbondedMethod(method);
    system.addForce(force);
    system.setDefaultPeriodicBoxVectors(Vec3(5,0,0), Vec3(0,5,0), Vec3(0,0,5));
    OpenMM_SFMT::SFMT sfmt;
    init_gen_rand(0, sfmt);
    vector<Vec3> positions(numParticles);
    for (int i = 0; i < numParticles; i++)
        positions[i] = Vec3(5*genrand_real2(sfmt), 5*genrand_real2(sfmt), 5*genrand_real2(sfmt));
    for (int i = 0; i < numParticles; ++i)
        for (int j = 0; j < i; ++j) {
            Vec3 delta = positions[i]-positions[j];
            if (delta.dot(delta) < 0.1)
                force->addException(i, j, 0, 1, 0);
        }
    
    // Create two contexts, one with a single device and one with two devices.
    
    VerletIntegrator integrator1(0.01);
    Context context1(system, integrator1, platform);
    context1.setPositions(positions);
    State state1 = context1.getState(State::Forces | State::Energy);
    VerletIntegrator integrator2(0.01);

    map<string, string> props;
    string deviceIndex = platform.getPropertyValue(context1, OpenCLPlatform::OpenCLDeviceIndex());
    props[OpenCLPlatform::OpenCLDeviceIndex()] = deviceIndex+","+deviceIndex;
    string platformIndex = platform.getPropertyValue(context1, OpenCLPlatform::OpenCLPlatformIndex());
    props[OpenCLPlatform::OpenCLPlatformIndex()] = platformIndex;

    Context context2(system, integrator2, platform, props);
    context2.setPositions(positions);
    State state2 = context2.getState(State::Forces | State::Energy);
    
    // See if they agree.
    
    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);
    
    // Modify some particle parameters and see if they still agree.

    for (int i = 0; i < numParticles; i += 5) {
        double charge, sigma, epsilon;
        force->getParticleParameters(i, charge, sigma, epsilon);
        force->setParticleParameters(i, 0.9*charge, sigma, epsilon);
    }
    force->updateParametersInContext(context1);
    force->updateParametersInContext(context2);
    state1 = context1.getState(State::Forces | State::Energy);
    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 testReordering() {
    // Check that reordering of atoms doesn't alter their positions.
    
    const int numParticles = 200;
    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<Vec3> positions;
    OpenMM_SFMT::SFMT sfmt;
    init_gen_rand(0, sfmt);
    for (int i = 0; i < numParticles; i++) {
        system.addParticle(1.0);
        nonbonded->addParticle(0.0, 0.0, 0.0);
        positions.push_back(Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5)*20);
    }
    VerletIntegrator integrator(0.001);
    Context context(system, integrator, platform);
    context.setPositions(positions);
    integrator.step(1);
    State state = context.getState(State::Positions | State::Velocities);
    for (int i = 0; i < numParticles; i++) {
        ASSERT_EQUAL_VEC(positions[i], state.getPositions()[i], 1e-6);
    }
}

bool canRunHugeTest() {
    // Create a minimal context just to see which platform and device are being used.
    
    System system;
    system.addParticle(1.0);
    VerletIntegrator integrator(1.0);
    Context context(system, integrator, platform);
    int platformIndex = stoi(platform.getPropertyValue(context, OpenCLPlatform::OpenCLPlatformIndex()));
    int deviceIndex = stoi(platform.getPropertyValue(context, OpenCLPlatform::OpenCLDeviceIndex()));

    // Find out how much memory the device has.

    vector<cl::Platform> platforms;
    cl::Platform::get(&platforms);
    vector<cl::Device> devices;
    platforms[platformIndex].getDevices(CL_DEVICE_TYPE_ALL, &devices);
    long long memory = devices[deviceIndex].getInfo<CL_DEVICE_GLOBAL_MEM_SIZE>();

    // Only run the huge test if the device has at least 4 GB of memory.

    return (memory >= 4*(long long)(1<<30));
}

void runPlatformTests() {
    testParallelComputation(NonbondedForce::NoCutoff);
    testParallelComputation(NonbondedForce::Ewald);
    testParallelComputation(NonbondedForce::PME);
    testReordering();
    if (canRunHugeTest())
        testHugeSystem();
}