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Commit 0529f325 authored by Peter Eastman's avatar Peter Eastman
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Modified some stochastic test cases to fail less often

parent 8e995a20
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Showing with 51 additions and 42 deletions
platforms/cuda/tests/TestCudaAndersenThermostat.cpp
View file @ 0529f325
......@@ -54,9 +54,9 @@ void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 5000;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.003);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -70,6 +70,7 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
......@@ -81,20 +82,20 @@ void testTemperature() {
for (int i = 0; i < numSteps; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(1);
integrator.step(10);
}
ke /= numSteps;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 15000;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.004);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -122,10 +123,11 @@ void testConstraints() {
positions[6] = Vec3(0, 1, 1);
positions[7] = Vec3(0, 0, 1);
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
......@@ -137,7 +139,7 @@ void testConstraints() {
}
ke /= numSteps;
double expected = 0.5*(numParticles*3-system.getNumConstraints())*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testRandomSeed() {
......
platforms/cuda/tests/TestCudaVariableLangevinIntegrator.cpp
View file @ 0529f325
......@@ -99,7 +99,7 @@ void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
System system;
VariableLangevinIntegrator integrator(temp, 5.0, 1e-4);
VariableLangevinIntegrator integrator(temp, 5.0, 5e-5);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -111,20 +111,21 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 1000; ++i) {
for (int i = 0; i < 5000; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(5);
}
ke /= 1000;
ke /= 5000;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
......@@ -276,13 +277,13 @@ void testArgonBox() {
// Make sure the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 400; ++i) {
for (int i = 0; i < 2000; ++i) {
double t = 2.0 + 0.01 * (i + 1);
integrator.stepTo(t);
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
}
ke /= 400;
ke /= 2000;
double expected = 1.5 * numParticles * BOLTZ * temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
}
......
platforms/opencl/tests/TestOpenCLAndersenThermostat.cpp
View file @ 0529f325
......@@ -54,9 +54,9 @@ void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 5000;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.003);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -70,6 +70,7 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
......@@ -81,20 +82,20 @@ void testTemperature() {
for (int i = 0; i < numSteps; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(1);
integrator.step(10);
}
ke /= numSteps;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 15000;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.004);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -122,10 +123,11 @@ void testConstraints() {
positions[6] = Vec3(0, 1, 1);
positions[7] = Vec3(0, 0, 1);
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
......@@ -137,7 +139,7 @@ void testConstraints() {
}
ke /= numSteps;
double expected = 0.5*(numParticles*3-system.getNumConstraints())*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testRandomSeed() {
......
platforms/opencl/tests/TestOpenCLVariableLangevinIntegrator.cpp
View file @ 0529f325
......@@ -99,7 +99,7 @@ void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
System system;
VariableLangevinIntegrator integrator(temp, 5.0, 1e-4);
VariableLangevinIntegrator integrator(temp, 5.0, 5e-5);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -111,20 +111,21 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 1000; ++i) {
for (int i = 0; i < 5000; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(5);
}
ke /= 1000;
ke /= 5000;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
......@@ -276,13 +277,13 @@ void testArgonBox() {
// Make sure the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 400; ++i) {
for (int i = 0; i < 2000; ++i) {
double t = 2.0 + 0.01 * (i + 1);
integrator.stepTo(t);
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
}
ke /= 400;
ke /= 2000;
double expected = 1.5 * numParticles * BOLTZ * temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
}
......
platforms/reference/tests/TestReferenceAndersenThermostat.cpp
View file @ 0529f325
......@@ -52,10 +52,10 @@ void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 5000;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.003);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -69,6 +69,7 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
......@@ -80,21 +81,21 @@ void testTemperature() {
for (int i = 0; i < numSteps; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(1);
integrator.step(10);
}
ke /= numSteps;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
const int numSteps = 10000;
const int numSteps = 15000;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.005);
VerletIntegrator integrator(0.004);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -122,10 +123,11 @@ void testConstraints() {
positions[6] = Vec3(0, 1, 1);
positions[7] = Vec3(0, 0, 1);
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
......@@ -137,7 +139,7 @@ void testConstraints() {
}
ke /= numSteps;
double expected = 0.5*(numParticles*3-system.getNumConstraints())*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt((double) numSteps));
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
void testRandomSeed() {
......
platforms/reference/tests/TestReferenceVariableLangevinIntegrator.cpp
View file @ 0529f325
......@@ -99,7 +99,7 @@ void testTemperature() {
const double temp = 100.0;
ReferencePlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 5.0, 1e-4);
VariableLangevinIntegrator integrator(temp, 5.0, 5e-5);
NonbondedForce* forceField = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(2.0);
......@@ -111,20 +111,21 @@ void testTemperature() {
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
context.setPositions(positions);
context.setVelocitiesToTemperature(temp);
// Let it equilibrate.
integrator.step(10000);
integrator.step(5000);
// Now run it for a while and see if the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 1000; ++i) {
for (int i = 0; i < 5000; ++i) {
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
integrator.step(5);
}
ke /= 1000;
ke /= 5000;
double expected = 0.5*numParticles*3*BOLTZ*temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.1);
}
......@@ -279,13 +280,13 @@ void testArgonBox() {
// Make sure the temperature is correct.
double ke = 0.0;
for (int i = 0; i < 400; ++i) {
for (int i = 0; i < 2000; ++i) {
double t = 2.0 + 0.01 * (i + 1);
integrator.stepTo(t);
State state = context.getState(State::Energy);
ke += state.getKineticEnergy();
}
ke /= 400;
ke /= 2000;
double expected = 1.5 * numParticles * BOLTZ * temp;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 0.01);
}
......
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