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Commit 3c8adf0c authored by Peter Eastman's avatar Peter Eastman
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OpenCL and CUDA tests are run three times, once for each precision model

parent 6f4ec6b6
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Showing with 80 additions and 61 deletions
platforms/opencl/tests/TestOpenCLRBTorsionForce.cpp
View file @ 3c8adf0c
......@@ -46,10 +46,11 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
const double TOL = 1e-5;
void testRBTorsions() {
OpenCLPlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -112,7 +113,6 @@ void testRBTorsions() {
}
void testParallelComputation() {
OpenCLPlatform platform;
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
......@@ -140,8 +140,10 @@ void testParallelComputation() {
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testRBTorsions();
testParallelComputation();
}
......
platforms/opencl/tests/TestOpenCLRandom.cpp
View file @ 3c8adf0c
......@@ -47,12 +47,14 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
void testGaussian() {
int numAtoms = 5000;
System system;
for (int i = 0; i < numAtoms; i++)
system.addParticle(1.0);
OpenCLPlatform::PlatformData platformData(system, "", "", "single");
OpenCLPlatform::PlatformData platformData(system, "", "", platform.getPropertyDefaultValue("OpenCLPrecision"));
OpenCLContext& context = *platformData.contexts[0];
context.initialize();
context.getIntegrationUtilities().initRandomNumberGenerator(0);
......@@ -91,7 +93,6 @@ void testRandomVelocities() {
const int numParticles = 10000;
const double temperture = 100.0;
OpenCLPlatform platform;
System system;
VerletIntegrator integrator(0.01);
for (int i = 0; i < numParticles; ++i)
......@@ -129,8 +130,10 @@ void testRandomVelocities() {
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 4/sqrt(numParticles));
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testGaussian();
testRandomVelocities();
}
......
platforms/opencl/tests/TestOpenCLSettle.cpp
View file @ 3c8adf0c
......@@ -47,12 +47,13 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
void testConstraints() {
const int numMolecules = 10;
const int numParticles = numMolecules*3;
const int numConstraints = numMolecules*3;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
LangevinIntegrator integrator(temp, 2.0, 0.001);
integrator.setConstraintTolerance(1e-5);
......@@ -103,8 +104,10 @@ void testConstraints() {
}
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testConstraints();
}
catch(const exception& e) {
......
platforms/opencl/tests/TestOpenCLSort.cpp
View file @ 3c8adf0c
......@@ -46,6 +46,8 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
struct SortTrait {
typedef cl_float DataType;
typedef cl_float KeyType;
......@@ -62,7 +64,7 @@ void verifySorting(vector<float> array) {
System system;
system.addParticle(0.0);
OpenCLPlatform::PlatformData platformData(system, "", "", "single");
OpenCLPlatform::PlatformData platformData(system, "", "", platform.getPropertyDefaultValue("OpenCLPrecision"));
OpenCLContext& context = *platformData.contexts[0];
context.initialize();
OpenCLArray data(context, array.size(), sizeof(float), "sortData");
......@@ -106,8 +108,10 @@ void testLogValues()
verifySorting(array);
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testUniformValues();
testLogValues();
}
......
platforms/opencl/tests/TestOpenCLVariableLangevinIntegrator.cpp
View file @ 3c8adf0c
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
OpenCLPlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -97,7 +98,6 @@ void testSingleBond() {
void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 2.0, 1e-4);
NonbondedForce* forceField = new NonbondedForce();
......@@ -132,7 +132,6 @@ void testTemperature() {
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 2.0, 1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -175,7 +174,6 @@ void testConstraints() {
void testRandomSeed() {
const int numParticles = 8;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 2.0, 1e-5);
NonbondedForce* forceField = new NonbondedForce();
......@@ -230,8 +228,10 @@ void testRandomSeed() {
}
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testSingleBond();
testTemperature();
testConstraints();
......
platforms/opencl/tests/TestOpenCLVariableVerletIntegrator.cpp
View file @ 3c8adf0c
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
OpenCLPlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -88,8 +89,6 @@ void testSingleBond() {
void testConstraints() {
const int numParticles = 8;
const int numConstraints = 5;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
VariableVerletIntegrator integrator(1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -150,8 +149,6 @@ void testConstraints() {
void testConstrainedClusters() {
const int numParticles = 7;
const double temp = 500.0;
OpenCLPlatform platform;
System system;
VariableVerletIntegrator integrator(1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -213,8 +210,10 @@ void testConstrainedClusters() {
ASSERT(context.getState(State::Positions).getTime() > 0.1);
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testSingleBond();
testConstraints();
testConstrainedClusters();
......
platforms/opencl/tests/TestOpenCLVerletIntegrator.cpp
View file @ 3c8adf0c
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
OpenCLPlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -88,8 +89,6 @@ void testSingleBond() {
void testConstraints() {
const int numParticles = 8;
const int numConstraints = 5;
const double temp = 100.0;
OpenCLPlatform platform;
System system;
VerletIntegrator integrator(0.001);
integrator.setConstraintTolerance(1e-5);
......@@ -142,8 +141,6 @@ void testConstraints() {
void testConstrainedClusters() {
const int numParticles = 7;
const double temp = 500.0;
OpenCLPlatform platform;
System system;
VerletIntegrator integrator(0.001);
integrator.setConstraintTolerance(1e-5);
......@@ -204,8 +201,10 @@ void testConstrainedClusters() {
}
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testSingleBond();
testConstraints();
testConstrainedClusters();
......
platforms/opencl/tests/TestOpenCLVirtualSites.cpp
View file @ 3c8adf0c
......@@ -50,11 +50,12 @@
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
/**
* Check that massless particles are handled correctly.
*/
void testMasslessParticle() {
OpenCLPlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......@@ -91,7 +92,6 @@ void testMasslessParticle() {
* Test a TwoParticleAverageSite virtual site.
*/
void testTwoParticleAverage() {
OpenCLPlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -128,7 +128,6 @@ void testTwoParticleAverage() {
* Test a ThreeParticleAverageSite virtual site.
*/
void testThreeParticleAverage() {
OpenCLPlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -170,7 +169,6 @@ void testThreeParticleAverage() {
* Test an OutOfPlaneSite virtual site.
*/
void testOutOfPlane() {
OpenCLPlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -220,7 +218,6 @@ void testOutOfPlane() {
* when using virtual sites.
*/
void testConservationLaws() {
OpenCLPlatform platform;
System system;
NonbondedForce* forceField = new NonbondedForce();
system.addForce(forceField);
......@@ -329,7 +326,6 @@ void testConservationLaws() {
void testReordering() {
const double cutoff = 2.0;
const double boxSize = 20.0;
OpenCLPlatform platform;
System system;
NonbondedForce* nonbonded = new NonbondedForce();
system.addForce(nonbonded);
......@@ -430,8 +426,10 @@ void testReordering() {
}
}
int main() {
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testMasslessParticle();
testTwoParticleAverage();
testThreeParticleAverage();
......
plugins/amoeba/platforms/cuda/tests/CMakeLists.txt
View file @ 3c8adf0c
......@@ -14,6 +14,10 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
IF (OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS)
ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
ADD_TEST(${TEST_ROOT}Double ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} double)
ENDIF(OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS)
ENDFOREACH(TEST_PROG ${TEST_PROGS})
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaAngleForce.cpp
View file @ 3c8adf0c
......@@ -302,11 +302,12 @@ void testOneAngle( FILE* log ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaAngleForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneAngle( log );
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaBondForce.cpp
View file @ 3c8adf0c
......@@ -206,11 +206,12 @@ void testTwoBond( FILE* log ) {
compareWithExpectedForceAndEnergy( context, *amoebaBondForce, TOL, "testTwoBond", log );
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaBondForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testTwoBond( log );
} catch(const std::exception& e) {
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
View file @ 3c8adf0c
......@@ -8450,11 +8450,12 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
 
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaGeneralizedKirkwoodForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
 
FILE* log = NULL;
 
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaInPlaneAngleForce.cpp
View file @ 3c8adf0c
......@@ -379,11 +379,12 @@ void testOneAngle( FILE* log ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaInPlaneAngleForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneAngle( NULL );
} catch(const std::exception& e) {
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
View file @ 3c8adf0c
......@@ -2843,11 +2843,12 @@ static void testMultipoleGridPotential( FILE* log ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaMultipoleForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaOutOfPlaneBendForce.cpp
View file @ 3c8adf0c
......@@ -508,11 +508,12 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaOutOfPlaneBendForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneOutOfPlaneBend( log );
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaPiTorsionForce.cpp
View file @ 3c8adf0c
......@@ -305,11 +305,12 @@ void testOnePiTorsion( FILE* log ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaPiTorsionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOnePiTorsion( log );
} catch(const std::exception& e) {
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaStretchBendForce.cpp
View file @ 3c8adf0c
......@@ -290,12 +290,12 @@ void testOneStretchBend( FILE* log ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaStretchBendForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneStretchBend( log );
} catch(const std::exception& e) {
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaTorsionTorsionForce.cpp
View file @ 3c8adf0c
......@@ -2681,12 +2681,12 @@ void testTorsionTorsion( FILE* log, int systemId ) {
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaTorsionTorsionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testTorsionTorsion( log, 1 );
} catch(const std::exception& e) {
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp
View file @ 3c8adf0c
......@@ -1952,12 +1952,12 @@ void testVdwWater( int includeVdwDispersionCorrection, FILE* log ) {
}
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaVdwForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testVdw( log );
......
plugins/amoeba/platforms/cuda/tests/TestCudaWcaDispersionForce.cpp
View file @ 3c8adf0c
......@@ -162,12 +162,12 @@ void testWcaDispersionAmmonia( FILE* log ) {
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
int main( int numberOfArguments, char* argv[] ) {
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaWcaDispersionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
// test Wca dispersion force using two ammonia molecules
......
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