Attempt to fix failing tests

openmmapi/src/NoseHooverIntegrator.cpp

@@ -53,6 +53,7 @@ NoseHooverIntegrator::NoseHooverIntegrator(double stepSize):
 {
     setStepSize(stepSize);
     setConstraintTolerance(1e-5);
+    setMaximumPairDistance(0.0);
 }
 NoseHooverIntegrator::NoseHooverIntegrator(double temperature, double collisionFrequency, double stepSize,
                                            int chainLength, int numMTS, int numYoshidaSuzuki) : 
@@ -61,6 +62,7 @@ NoseHooverIntegrator::NoseHooverIntegrator(double temperature, double collisionF
 
     setStepSize(stepSize);
     setConstraintTolerance(1e-5);
+    setMaximumPairDistance(0.0);
     addThermostat(temperature, collisionFrequency, chainLength, numMTS, numYoshidaSuzuki);
 }
 

tests/TestNoseHooverThermostat.h

@@ -236,15 +236,11 @@ void testCheckpoints() {
     context.createCheckpoint(checkpoint);
 
     // Now continue the simulation
-    for (size_t i=0; i<25; i++){
-        integrator.step(1);
-    }
+    integrator.step(5);
 
     // And try the same, starting from the checkpoint
     newContext.loadCheckpoint(checkpoint);
-    for (size_t i=0; i<25; i++){
-        newIntegrator.step(1);
-    }
+    newIntegrator.step(5);
 
     State state1 = context.getState(State::Positions | State::Velocities);
     State state2 = newContext.getState(State::Positions | State::Velocities);