Merge pull request #2388 from peastman/vdw

Fixed compilation error introduced by #2378

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp

@@ -396,7 +396,6 @@ void testVdwAmmoniaCubicMeanHhg() {
     compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
 }
 
-
 // test VDW w/ sigmaRule=CubicMean and epsilonRule=W-H
 
 void testVdwAmmoniaCubicMeanWH() {
@@ -435,6 +434,12 @@ void testVdwAlchemical(int power, double alpha, double lambda, AmoebaVdwForce::A
 
     std::string testName      = "testVdwAlchemical";
 
+    int numberOfParticles     = 8;
+    double boxDimension       = -1.0;
+    double cutoff             = 9000000.0;
+    std::vector<Vec3> forces;
+    double energy;
+
     setupAndGetForcesEnergyVdwAmmonia2("CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy,
                                       method, power, alpha, lambda);
     std::vector<Vec3> expectedForces(numberOfParticles);
@@ -459,7 +464,6 @@ void testVdwAlchemical(int power, double alpha, double lambda, AmoebaVdwForce::A
     compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
 }
 
-
 // test VDW w/ sigmaRule=Arithmetic and epsilonRule=Arithmetic
 
 void testVdwAmmoniaArithmeticArithmetic() {

tests/TestVariableLangevinIntegrator.h

@@ -326,7 +326,7 @@ void testArgonBox() {
     integrator.setMaximumStepSize(maxStep);
     for (int i = 0; i < 100; i++) {
         integrator.step(1);
-        ASSERT(integrator.getStepSize() <= maxStep);
+        ASSERT(integrator.getStepSize() <= maxStep*1.000001);
     }
 }
 

tests/TestVariableVerletIntegrator.h

@@ -305,7 +305,7 @@ void testArgonBox() {
     integrator.setMaximumStepSize(maxStep);
     for (int i = 0; i < 100; i++) {
         integrator.step(1);
-        ASSERT(integrator.getStepSize() <= maxStep);
+        ASSERT(integrator.getStepSize() <= maxStep*1.000001);
     }
 }