OpenCL and CUDA tests are run three times, once for each precision model

platforms/opencl/tests/TestOpenCLRBTorsionForce.cpp

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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

@@ -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