int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
if (platform.getPropertyDefaultValue("CudaPrecision") == "double") {
testTransform<double2>(false, 28, 25, 30);
testTransform<double2>(true, 28, 25, 25);
testTransform<double2>(true, 25, 28, 25);
testTransform<double2>(true, 25, 25, 28);
testTransform<double2>(true, 21, 25, 27);
}
else {
testTransform<float2>(false, 28, 25, 30);
testTransform<float2>(true, 28, 25, 25);
testTransform<float2>(true, 25, 28, 25);
testTransform<float2>(true, 25, 25, 28);
testTransform<float2>(true, 21, 25, 27);
}
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
void testTransform(bool realToComplex, int xsize, int ysize, int zsize) {
System system;
system.addParticle(0.0);
CudaPlatform::PlatformData platformData(NULL, system, "", "true", platform.getPropertyDefaultValue("CudaPrecision"), "false",
platform.getPropertyDefaultValue(CudaPlatform::CudaCompiler()), platform.getPropertyDefaultValue(CudaPlatform::CudaTempDirectory()),
platform.getPropertyDefaultValue(CudaPlatform::CudaHostCompiler()));
CudaContext& context = *platformData.contexts[0];
context.initialize();
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Real2> original(xsize*ysize*zsize);
vector<t_complex> reference(original.size());
for (int i = 0; i < (int) original.size(); i++) {
Real2 value;
value.x = (float) genrand_real2(sfmt);
value.y = (float) genrand_real2(sfmt);
original[i] = value;
reference[i] = t_complex(value.x, value.y);
}
for (int i = 0; i < (int) reference.size(); i++) {
if (realToComplex)
reference[i] = t_complex(i%2 == 0 ? original[i/2].x : original[i/2].y, 0);
else
reference[i] = t_complex(original[i].x, original[i].y);
}
CudaArray grid1(context, original.size(), sizeof(Real2), "grid1");
CudaArray grid2(context, original.size(), sizeof(Real2), "grid2");
grid1.upload(original);
CudaFFT3D fft(context, xsize, ysize, zsize, realToComplex);
// Perform a forward FFT, then verify the result is correct.
fft.execFFT(grid1, grid2, true);
vector<Real2> result;
grid2.download(result);
fftpack_t plan;
fftpack_init_3d(&plan, xsize, ysize, zsize);
fftpack_exec_3d(plan, FFTPACK_FORWARD, &reference[0], &reference[0]);
int outputZSize = (realToComplex ? zsize/2+1 : zsize);
for (int x = 0; x < xsize; x++)
for (int y = 0; y < ysize; y++)
for (int z = 0; z < outputZSize; z++) {
int index1 = x*ysize*zsize + y*zsize + z;
int index2 = x*ysize*outputZSize + y*outputZSize + z;
ASSERT_EQUAL_TOL(reference[index1].re, result[index2].x, 1e-3);
ASSERT_EQUAL_TOL(reference[index1].im, result[index2].y, 1e-3);
}
fftpack_destroy(plan);
// Perform a backward transform and see if we get the original values.
fft.execFFT(grid2, grid1, false);
grid1.download(result);
double scale = 1.0/(xsize*ysize*zsize);
int valuesToCheck = (realToComplex ? original.size()/2 : original.size());
for (int i = 0; i < valuesToCheck; ++i) {
ASSERT_EQUAL_TOL(original[i].x, scale*result[i].x, 1e-4);
ASSERT_EQUAL_TOL(original[i].y, scale*result[i].y, 1e-4);
}
}
void verifySorting(vector<float> array) {
// Sort the array.
System system;
system.addParticle(0.0);
CudaPlatform::PlatformData platformData(NULL, system, "", "true", platform.getPropertyDefaultValue("CudaPrecision"), "false",
platform.getPropertyDefaultValue(CudaPlatform::CudaCompiler()), platform.getPropertyDefaultValue(CudaPlatform::CudaTempDirectory()));
CudaContext& context = *platformData.contexts[0];
context.initialize();
CudaArray data(context, array.size(), 4, "sortData");
data.upload(array);
CudaSort sort(context, new SortTrait(), array.size());
sort.sort(data);
vector<float> sorted;
data.download(sorted);
// Verify that it is in sorted order.
for (int i = 1; i < (int) sorted.size(); i++)
ASSERT(sorted[i-1] <= sorted[i]);
// Make sure the sorted array contains the same values as the original one.
multiset<float> elements1(array.begin(), array.end());
multiset<float> elements2(sorted.begin(), sorted.end());
ASSERT(elements1 == elements2);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testCoulomb();
testLJ();
testExclusionsAnd14();
testCutoff();
testCutoff14();
testPeriodic();
testLargeSystem();
//testBlockInteractions(false);
//testBlockInteractions(true);
testDispersionCorrection();
testChangingParameters();
testParallelComputation(NonbondedForce::NoCutoff);
testParallelComputation(NonbondedForce::Ewald);
testParallelComputation(NonbondedForce::PME);
testSwitchingFunction(NonbondedForce::CutoffNonPeriodic);
testSwitchingFunction(NonbondedForce::PME);
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testSingleBond();
testConstraints();
testVelocityConstraints();
testConstrainedMasslessParticles();
testWithThermostat();
testMonteCarlo();
testSum();
testParameter();
testRandomDistributions();
testPerDofVariables();
testForceGroups();
testRespa();
testMergedRandoms();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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, CudaPlatform::CudaDeviceIndex());
map<string, string> 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 testParallelComputation() {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
HarmonicAngleForce* force = new HarmonicAngleForce();
for (int i = 2; i < numParticles; i++)
force->addAngle(i-2, i-1, i, 1.1, i);
system.addForce(force);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; i++)
positions[i] = Vec3(i, i%2, 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, CudaPlatform::CudaDeviceIndex());
map<string, string> 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);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testSimpleExpression();
testParameters();
testManyParameters();
testExclusions();
testCutoff();
testPeriodic();
testTriclinic();
testContinuous1DFunction();
testContinuous2DFunction();
testContinuous3DFunction();
testDiscrete1DFunction();
testDiscrete2DFunction();
testDiscrete3DFunction();
testCoulombLennardJones();
testParallelComputation();
testSwitchingFunction();
testLongRangeCorrection();
testInteractionGroups();
testLargeInteractionGroup();
testInteractionGroupLongRangeCorrection();
testMultipleCutoffs();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
void testParallelComputation() {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
CustomExternalForce* force = new CustomExternalForce("x^2+y^2+z^2");
vector<double> params;
for (int i = 0; i < numParticles; i++)
force->addParticle(i, params);
system.addForce(force);
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));
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<string, string> 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 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);
string deviceIndex = platform.getPropertyValue(context1, CudaPlatform::CudaDeviceIndex());
map<string, string> props;
props[CudaPlatform::CudaDeviceIndex()] = deviceIndex+","+deviceIndex;
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);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testCMAPTorsions();
testChangingParameters();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testAngles();
testParallelComputation();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testHarmonicBond();
testComplexFunction();
testCustomWeights();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testUniformValues();
testLogValues();
testShortList();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testSingleBond();
testConstraints();
testConstrainedClusters();
testArgonBox();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testMasslessParticle();
testTwoParticleAverage();
testThreeParticleAverage();
testOutOfPlane();
testConservationLaws();
testReordering();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
void testParallelComputation() {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
CustomNonbondedForce* force = new CustomNonbondedForce("4*eps*((sigma/r)^12-(sigma/r)^6); sigma=0.5; eps=1");
vector<double> params;
for (int i = 0; i < numParticles; i++)
force->addParticle(params);
system.addForce(force);
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->addExclusion(i, j);
}
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<string, string> 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);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testNoCutoff();
testCutoff();
testPeriodic();
testExclusions();
testAllTerms();
testParameters();
testTabulatedFunctions();
testTypeFilters();
testLargeSystem();
testCentralParticleModeNoCutoff();
testCentralParticleModeCutoff();
testCentralParticleModeLargeSystem();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}