Merge pull request #821 from peastman/tests

Minor changes to speed up some test cases

platforms/cuda/tests/TestCudaLocalEnergyMinimizer.cpp

@@ -77,10 +77,10 @@ void testHarmonicBonds() {
 }
 
 void testLargeSystem() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*2;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
@@ -134,10 +134,10 @@ void testLargeSystem() {
 }
 
 void testVirtualSites() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*3;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));

platforms/cuda/tests/TestCudaVariableLangevinIntegrator.cpp

@@ -296,7 +296,7 @@ void testArgonBox() {
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
     system.addForce(nonbonded);
 
-    VariableLangevinIntegrator integrator(temp, 6.0, 1e-5);
+    VariableLangevinIntegrator integrator(temp, 6.0, 1e-4);
     Context context(system, integrator, platform);
     context.setPositions(positions);
     context.setVelocitiesToTemperature(temp);
@@ -308,13 +308,13 @@ void testArgonBox() {
     // Make sure the temperature is correct.
     
     double ke = 0.0;
-    for (int i = 0; i < 2000; ++i) {
-        double t = 2.0 + 0.01 * (i + 1);
+    for (int i = 0; i < 1000; ++i) {
+        double t = 2.0 + 0.02 * (i + 1);
         integrator.stepTo(t);
         State state = context.getState(State::Energy);
         ke += state.getKineticEnergy();
     }
-    ke /= 2000;
+    ke /= 1000;
     double expected = 1.5 * numParticles * BOLTZ * temp;
     ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
 }

platforms/opencl/tests/TestOpenCLLocalEnergyMinimizer.cpp

@@ -77,10 +77,10 @@ void testHarmonicBonds() {
 }
 
 void testLargeSystem() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*2;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
@@ -134,10 +134,10 @@ void testLargeSystem() {
 }
 
 void testVirtualSites() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*3;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));

platforms/opencl/tests/TestOpenCLVariableLangevinIntegrator.cpp

@@ -296,7 +296,7 @@ void testArgonBox() {
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
     system.addForce(nonbonded);
 
-    VariableLangevinIntegrator integrator(temp, 6.0, 1e-5);
+    VariableLangevinIntegrator integrator(temp, 6.0, 1e-4);
     Context context(system, integrator, platform);
     context.setPositions(positions);
     context.setVelocitiesToTemperature(temp);
@@ -308,13 +308,13 @@ void testArgonBox() {
     // Make sure the temperature is correct.
     
     double ke = 0.0;
-    for (int i = 0; i < 2000; ++i) {
-        double t = 2.0 + 0.01 * (i + 1);
+    for (int i = 0; i < 1000; ++i) {
+        double t = 2.0 + 0.02 * (i + 1);
         integrator.stepTo(t);
         State state = context.getState(State::Energy);
         ke += state.getKineticEnergy();
     }
-    ke /= 2000;
+    ke /= 1000;
     double expected = 1.5 * numParticles * BOLTZ * temp;
     ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
 }

platforms/reference/tests/TestReferenceCustomNonbondedForce.cpp

@@ -383,12 +383,12 @@ void testContinuous3DFunction() {
     const int xsize = 10;
     const int ysize = 11;
     const int zsize = 12;
-    const double xmin = 0.4;
+    const double xmin = 0.6;
     const double xmax = 1.1;
     const double ymin = 0.0;
-    const double ymax = 0.9;
+    const double ymax = 0.7;
     const double zmin = 0.2;
-    const double zmax = 1.3;
+    const double zmax = 0.9;
     ReferencePlatform platform;
     System system;
     system.addParticle(1.0);

platforms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp

@@ -76,10 +76,10 @@ void testHarmonicBonds() {
 }
 
 void testLargeSystem() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*2;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
@@ -134,10 +134,10 @@ void testLargeSystem() {
 }
 
 void testVirtualSites() {
-    const int numMolecules = 50;
+    const int numMolecules = 25;
     const int numParticles = numMolecules*3;
     const double cutoff = 2.0;
-    const double boxSize = 5.0;
+    const double boxSize = 4.0;
     const double tolerance = 5;
     System system;
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));

platforms/reference/tests/TestReferenceVariableLangevinIntegrator.cpp

@@ -300,7 +300,7 @@ void testArgonBox() {
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
     system.addForce(nonbonded);
 
-    VariableLangevinIntegrator integrator(temp, 6.0, 1e-5);
+    VariableLangevinIntegrator integrator(temp, 6.0, 1e-4);
     Context context(system, integrator, platform);
     context.setPositions(positions);
     context.setVelocitiesToTemperature(temp);
@@ -312,13 +312,13 @@ void testArgonBox() {
     // Make sure the temperature is correct.
     
     double ke = 0.0;
-    for (int i = 0; i < 2000; ++i) {
-        double t = 2.0 + 0.01 * (i + 1);
+    for (int i = 0; i < 1000; ++i) {
+        double t = 2.0 + 0.02 * (i + 1);
         integrator.stepTo(t);
         State state = context.getState(State::Energy);
         ke += state.getKineticEnergy();
     }
-    ke /= 2000;
+    ke /= 1000;
     double expected = 1.5 * numParticles * BOLTZ * temp;
     ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
 }

plugins/drude/platforms/reference/tests/TestReferenceDrudeLangevinIntegrator.cpp

@@ -99,7 +99,7 @@ void testWater() {
     // Create a box of SWM4-NDP water molecules.  This involves constraints, virtual sites,
     // and Drude particles.
     
-    const int gridSize = 4;
+    const int gridSize = 3;
     const int numMolecules = gridSize*gridSize*gridSize;
     const double spacing = 0.6;
     const double boxSize = spacing*(gridSize+1);

plugins/drude/platforms/reference/tests/TestReferenceDrudeSCFIntegrator.cpp

@@ -54,7 +54,7 @@ void testWater() {
     // Create a box of SWM4-NDP water molecules.  This involves constraints, virtual sites,
     // and Drude particles.
     
-    const int gridSize = 4;
+    const int gridSize = 3;
     const int numMolecules = gridSize*gridSize*gridSize;
     const double spacing = 0.6;
     const double boxSize = spacing*(gridSize+1);