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Commit abb5e39b authored by Lee-Ping Wang's avatar Lee-Ping Wang
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Implemented Einstein crystal unit tests, deleted ice unit test

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platforms/cuda/tests/TestCudaMonteCarloAnisotropicBarostat.cpp
View file @ abb5e39b
...@@ -34,6 +34,8 @@ ...@@ -34,6 +34,8 @@
*/ */
#include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/AssertionUtilities.h"
#include "openmm/CustomExternalForce.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h" #include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "CudaPlatform.h" #include "CudaPlatform.h"
...@@ -272,49 +274,119 @@ void testRandomSeed() { ...@@ -272,49 +274,119 @@ void testRandomSeed() {
} }
} }
void testIce() { void testEinsteinCrystal() {
const int numMolecules = 432; /*
Run a constant pressure simulation on an anisotropic Einstein crystal
using isotropic and anisotropic barostats. There are a total of 15 simulations:
1) 3 pressures: 9.0, 10.0, 11.0 bar, for each of the following groups:
2) 3 groups of simulations that scale just one axis: x, y, z
3) 1 group of simulations that scales all three axes in the anisotropic barostat
4) 1 group of simulations that scales all three axes in the isotropic barostat
Results that we will check:
a) In each group of simulations, the volume should decrease with increasing pressure
b) In the three simulation groups that scale just one axis, the compressibility (i.e. incremental volume change
with increasing pressure) should go like kx > ky > kz (because the spring constant is largest in the z-direction)
c) The anisotropic barostat should produce the same result as the isotropic barostat when all three axes are scaled
*/
const int numParticles = 64;
const int frequency = 10; const int frequency = 10;
const int steps = 400; const int equil = 10000;
const double temp = 273.15; const int steps = 10000;
const double pressure = 3; const double pressure = 10.0;
const double angle = 109.47*M_PI/180; const double pressureInMD = pressure*(AVOGADRO*1e-25); // pressure in kJ/mol/nm^3
const double dOH = 0.1; const double temp = 300.0; // Only test one temperature since we're looking at three pressures.
const double dHH = dOH*2*std::sin(0.5*angle); const double pres3[] = {9.0, 10.0, 11.0};
const double initialVolume = numParticles*BOLTZ*temp/pressureInMD;
// Create a box of SPC water molecules. const double initialLength = std::pow(initialVolume, 1.0/3.0);
vector<double> initialPositions(3);
// All results.
double results[] = {0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0};
int simNum = 0;
// Run four groups of anisotropic simulations; scaling just x, y, z, then all three.
for (int a = 0; a < 4; a++) {
// Test barostat for three different pressures.
for (int p = 0; p < 3; p++) {
// Create a system of noninteracting particles attached by harmonic springs to their initial positions.
System system; System system;
system.setDefaultPeriodicBoxVectors(Vec3(2.7042, 0, 0), Vec3(0, 2.3419, 0), Vec3(0, 0, 2.2080)); system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, initialLength, 0), Vec3(0, 0, initialLength));
NonbondedForce* nonbonded = new NonbondedForce(); vector<Vec3> positions(numParticles);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic); OpenMM_SFMT::SFMT sfmt;
nonbonded->setUseDispersionCorrection(true); init_gen_rand(0, sfmt);
for (int i = 0; i < numMolecules; ++i) { // Anisotropic force constants.
int firstParticle = system.getNumParticles(); CustomExternalForce* force = new CustomExternalForce("0.005*(x-x0)^2 + 0.01*(y-y0)^2 + 0.02*(z-z0)^2");
system.addParticle(16.0); force->addPerParticleParameter("x0");
force->addPerParticleParameter("y0");
force->addPerParticleParameter("z0");
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0); system.addParticle(1.0);
positions[i] = Vec3(((i/16)%4+0.5)*initialLength/4, ((i/4)%4+0.5)*initialLength/4, (i%4+0.5)*initialLength/4);
initialPositions[0] = positions[i][0];
initialPositions[1] = positions[i][1];
initialPositions[2] = positions[i][2];
force->addParticle(i, initialPositions);
}
system.addForce(force);
// Create the barostat.
MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pres3[p], pres3[p], pres3[p]), temp, frequency, (a==0||a==3), (a==1||a==3), (a==2||a==3));
system.addForce(barostat);
barostat->setTemperature(temp);
LangevinIntegrator integrator(temp, 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
// Let it equilibrate.
integrator.step(equil);
// Now run it for a while and see if the volume is correct.
double volume = 0.0;
for (int j = 0; j < steps; ++j) {
Vec3 box[3];
context.getState(0).getPeriodicBoxVectors(box[0], box[1], box[2]);
volume += box[0][0]*box[1][1]*box[2][2];
integrator.step(frequency);
}
volume /= steps;
results[simNum] = volume;
simNum += 1;
}
}
for (int p = 0; p < 3; p++) {
// Create a system of noninteracting particles attached by harmonic springs to their initial positions.
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, initialLength, 0), Vec3(0, 0, initialLength));
vector<Vec3> positions(numParticles);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
// Anisotropic force constants.
CustomExternalForce* force = new CustomExternalForce("0.005*(x-x0)^2 + 0.01*(y-y0)^2 + 0.02*(z-z0)^2");
force->addPerParticleParameter("x0");
force->addPerParticleParameter("y0");
force->addPerParticleParameter("z0");
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0); system.addParticle(1.0);
nonbonded->addParticle(-0.82, 0.316557, 0.650194); positions[i] = Vec3(((i/16)%4+0.5)*initialLength/4, ((i/4)%4+0.5)*initialLength/4, (i%4+0.5)*initialLength/4);
nonbonded->addParticle(0.41, 1, 0); initialPositions[0] = positions[i][0];
nonbonded->addParticle(0.41, 1, 0); initialPositions[1] = positions[i][1];
system.addConstraint(firstParticle, firstParticle+1, dOH); initialPositions[2] = positions[i][2];
system.addConstraint(firstParticle, firstParticle+2, dOH); force->addParticle(i, initialPositions);
system.addConstraint(firstParticle+1, firstParticle+2, dHH);
nonbonded->addException(firstParticle, firstParticle+1, 0, 1, 0);
nonbonded->addException(firstParticle, firstParticle+2, 0, 1, 0);
nonbonded->addException(firstParticle+1, firstParticle+2, 0, 1, 0);
} }
vector<Vec3> positions(system.getNumParticles()); system.addForce(force);
#include "ice_ih.dat" // Create the barostat.
system.addForce(nonbonded); MonteCarloBarostat* barostat = new MonteCarloBarostat(pres3[p], temp, frequency);
MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp, frequency);
system.addForce(barostat); system.addForce(barostat);
barostat->setTemperature(temp);
// Simulate it and see if the density matches the expected value (1 g/mL). LangevinIntegrator integrator(temp, 0.1, 0.01);
LangevinIntegrator integrator(temp, 1.0, 0.002);
Context context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
integrator.step(2000); // Let it equilibrate.
integrator.step(equil);
// Now run it for a while and see if the volume is correct.
double volume = 0.0; double volume = 0.0;
for (int j = 0; j < steps; ++j) { for (int j = 0; j < steps; ++j) {
Vec3 box[3]; Vec3 box[3];
...@@ -323,8 +395,34 @@ void testIce() { ...@@ -323,8 +395,34 @@ void testIce() {
integrator.step(frequency); integrator.step(frequency);
} }
volume /= steps; volume /= steps;
double density = numMolecules*18/(AVOGADRO*volume*1e-21); results[simNum] = volume;
ASSERT_USUALLY_EQUAL_TOL(0.913, density, 0.02); simNum += 1;
}
/*
for (int j = 0; j < 15; j++) {
printf("%.6f\n",results[j]);
}
*/
// Check to see if volumes decrease with increasing pressure.
ASSERT(results[0] > results[1]);
ASSERT(results[1] > results[2]);
ASSERT(results[3] > results[4]);
ASSERT(results[4] > results[5]);
ASSERT(results[6] > results[7]);
ASSERT(results[7] > results[8]);
// Check to see if incremental volume changes with increasing pressure go like kx > ky > kz.
ASSERT((results[0] - results[1]) > (results[3] - results[4]));
ASSERT((results[1] - results[2]) > (results[4] - results[5]));
ASSERT((results[3] - results[4]) > (results[6] - results[7]));
ASSERT((results[4] - results[5]) > (results[7] - results[8]));
// Check to see if the volumes are equal for isotropic and anisotropic (all axis).
ASSERT_USUALLY_EQUAL_TOL(results[9], results[12], 3/std::sqrt((double) steps));
ASSERT_USUALLY_EQUAL_TOL(results[10], results[13], 3/std::sqrt((double) steps));
ASSERT_USUALLY_EQUAL_TOL(results[11], results[14], 3/std::sqrt((double) steps));
} }
int main(int argc, char* argv[]) { int main(int argc, char* argv[]) {
...@@ -337,7 +435,7 @@ int main(int argc, char* argv[]) { ...@@ -337,7 +435,7 @@ int main(int argc, char* argv[]) {
testIdealGasAxis(1); testIdealGasAxis(1);
testIdealGasAxis(2); testIdealGasAxis(2);
testRandomSeed(); testRandomSeed();
testIce(); testEinsteinCrystal();
} }
catch(const exception& e) { catch(const exception& e) {
cout << "exception: " << e.what() << endl; cout << "exception: " << e.what() << endl;
......
platforms/cuda/tests/ice_ih.dat deleted 100644 → 0
View file @ 7c4170d8
This diff is collapsed.
platforms/opencl/tests/TestOpenCLMonteCarloAnisotropicBarostat.cpp
View file @ abb5e39b
...@@ -34,6 +34,8 @@ ...@@ -34,6 +34,8 @@
*/ */
#include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/AssertionUtilities.h"
#include "openmm/CustomExternalForce.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h" #include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "OpenCLPlatform.h" #include "OpenCLPlatform.h"
...@@ -272,49 +274,119 @@ void testRandomSeed() { ...@@ -272,49 +274,119 @@ void testRandomSeed() {
} }
} }
void testIce() { void testEinsteinCrystal() {
const int numMolecules = 432; /*
Run a constant pressure simulation on an anisotropic Einstein crystal
using isotropic and anisotropic barostats. There are a total of 15 simulations:
1) 3 pressures: 9.0, 10.0, 11.0 bar, for each of the following groups:
2) 3 groups of simulations that scale just one axis: x, y, z
3) 1 group of simulations that scales all three axes in the anisotropic barostat
4) 1 group of simulations that scales all three axes in the isotropic barostat
Results that we will check:
a) In each group of simulations, the volume should decrease with increasing pressure
b) In the three simulation groups that scale just one axis, the compressibility (i.e. incremental volume change
with increasing pressure) should go like kx > ky > kz (because the spring constant is largest in the z-direction)
c) The anisotropic barostat should produce the same result as the isotropic barostat when all three axes are scaled
*/
const int numParticles = 64;
const int frequency = 10; const int frequency = 10;
const int steps = 400; const int equil = 10000;
const double temp = 273.15; const int steps = 10000;
const double pressure = 3; const double pressure = 10.0;
const double angle = 109.47*M_PI/180; const double pressureInMD = pressure*(AVOGADRO*1e-25); // pressure in kJ/mol/nm^3
const double dOH = 0.1; const double temp = 300.0; // Only test one temperature since we're looking at three pressures.
const double dHH = dOH*2*std::sin(0.5*angle); const double pres3[] = {9.0, 10.0, 11.0};
const double initialVolume = numParticles*BOLTZ*temp/pressureInMD;
// Create a box of SPC water molecules. const double initialLength = std::pow(initialVolume, 1.0/3.0);
vector<double> initialPositions(3);
// All results.
double results[] = {0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0};
int simNum = 0;
// Run four groups of anisotropic simulations; scaling just x, y, z, then all three.
for (int a = 0; a < 4; a++) {
// Test barostat for three different pressures.
for (int p = 0; p < 3; p++) {
// Create a system of noninteracting particles attached by harmonic springs to their initial positions.
System system; System system;
system.setDefaultPeriodicBoxVectors(Vec3(2.7042, 0, 0), Vec3(0, 2.3419, 0), Vec3(0, 0, 2.2080)); system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, initialLength, 0), Vec3(0, 0, initialLength));
NonbondedForce* nonbonded = new NonbondedForce(); vector<Vec3> positions(numParticles);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic); OpenMM_SFMT::SFMT sfmt;
nonbonded->setUseDispersionCorrection(true); init_gen_rand(0, sfmt);
for (int i = 0; i < numMolecules; ++i) { // Anisotropic force constants.
int firstParticle = system.getNumParticles(); CustomExternalForce* force = new CustomExternalForce("0.005*(x-x0)^2 + 0.01*(y-y0)^2 + 0.02*(z-z0)^2");
system.addParticle(16.0); force->addPerParticleParameter("x0");
force->addPerParticleParameter("y0");
force->addPerParticleParameter("z0");
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0); system.addParticle(1.0);
positions[i] = Vec3(((i/16)%4+0.5)*initialLength/4, ((i/4)%4+0.5)*initialLength/4, (i%4+0.5)*initialLength/4);
initialPositions[0] = positions[i][0];
initialPositions[1] = positions[i][1];
initialPositions[2] = positions[i][2];
force->addParticle(i, initialPositions);
}
system.addForce(force);
// Create the barostat.
MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pres3[p], pres3[p], pres3[p]), temp, frequency, (a==0||a==3), (a==1||a==3), (a==2||a==3));
system.addForce(barostat);
barostat->setTemperature(temp);
LangevinIntegrator integrator(temp, 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
// Let it equilibrate.
integrator.step(equil);
// Now run it for a while and see if the volume is correct.
double volume = 0.0;
for (int j = 0; j < steps; ++j) {
Vec3 box[3];
context.getState(0).getPeriodicBoxVectors(box[0], box[1], box[2]);
volume += box[0][0]*box[1][1]*box[2][2];
integrator.step(frequency);
}
volume /= steps;
results[simNum] = volume;
simNum += 1;
}
}
for (int p = 0; p < 3; p++) {
// Create a system of noninteracting particles attached by harmonic springs to their initial positions.
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, initialLength, 0), Vec3(0, 0, initialLength));
vector<Vec3> positions(numParticles);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
// Anisotropic force constants.
CustomExternalForce* force = new CustomExternalForce("0.005*(x-x0)^2 + 0.01*(y-y0)^2 + 0.02*(z-z0)^2");
force->addPerParticleParameter("x0");
force->addPerParticleParameter("y0");
force->addPerParticleParameter("z0");
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0); system.addParticle(1.0);
nonbonded->addParticle(-0.82, 0.316557, 0.650194); positions[i] = Vec3(((i/16)%4+0.5)*initialLength/4, ((i/4)%4+0.5)*initialLength/4, (i%4+0.5)*initialLength/4);
nonbonded->addParticle(0.41, 1, 0); initialPositions[0] = positions[i][0];
nonbonded->addParticle(0.41, 1, 0); initialPositions[1] = positions[i][1];
system.addConstraint(firstParticle, firstParticle+1, dOH); initialPositions[2] = positions[i][2];
system.addConstraint(firstParticle, firstParticle+2, dOH); force->addParticle(i, initialPositions);
system.addConstraint(firstParticle+1, firstParticle+2, dHH);
nonbonded->addException(firstParticle, firstParticle+1, 0, 1, 0);
nonbonded->addException(firstParticle, firstParticle+2, 0, 1, 0);
nonbonded->addException(firstParticle+1, firstParticle+2, 0, 1, 0);
} }
vector<Vec3> positions(system.getNumParticles()); system.addForce(force);
#include "ice_ih.dat" // Create the barostat.
system.addForce(nonbonded); MonteCarloBarostat* barostat = new MonteCarloBarostat(pres3[p], temp, frequency);
MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp, frequency);
system.addForce(barostat); system.addForce(barostat);
barostat->setTemperature(temp);
// Simulate it and see if the density matches the expected value (1 g/mL). LangevinIntegrator integrator(temp, 0.1, 0.01);
LangevinIntegrator integrator(temp, 1.0, 0.002);
Context context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
integrator.step(2000); // Let it equilibrate.
integrator.step(equil);
// Now run it for a while and see if the volume is correct.
double volume = 0.0; double volume = 0.0;
for (int j = 0; j < steps; ++j) { for (int j = 0; j < steps; ++j) {
Vec3 box[3]; Vec3 box[3];
...@@ -323,8 +395,34 @@ void testIce() { ...@@ -323,8 +395,34 @@ void testIce() {
integrator.step(frequency); integrator.step(frequency);
} }
volume /= steps; volume /= steps;
double density = numMolecules*18/(AVOGADRO*volume*1e-21); results[simNum] = volume;
ASSERT_USUALLY_EQUAL_TOL(0.913, density, 0.02); simNum += 1;
}
/*
for (int j = 0; j < 15; j++) {
printf("%.6f\n",results[j]);
}
*/
// Check to see if volumes decrease with increasing pressure.
ASSERT(results[0] > results[1]);
ASSERT(results[1] > results[2]);
ASSERT(results[3] > results[4]);
ASSERT(results[4] > results[5]);
ASSERT(results[6] > results[7]);
ASSERT(results[7] > results[8]);
// Check to see if incremental volume changes with increasing pressure go like kx > ky > kz.
ASSERT((results[0] - results[1]) > (results[3] - results[4]));
ASSERT((results[1] - results[2]) > (results[4] - results[5]));
ASSERT((results[3] - results[4]) > (results[6] - results[7]));
ASSERT((results[4] - results[5]) > (results[7] - results[8]));
// Check to see if the volumes are equal for isotropic and anisotropic (all axis).
ASSERT_USUALLY_EQUAL_TOL(results[9], results[12], 3/std::sqrt((double) steps));
ASSERT_USUALLY_EQUAL_TOL(results[10], results[13], 3/std::sqrt((double) steps));
ASSERT_USUALLY_EQUAL_TOL(results[11], results[14], 3/std::sqrt((double) steps));
} }
int main(int argc, char* argv[]) { int main(int argc, char* argv[]) {
...@@ -337,7 +435,7 @@ int main(int argc, char* argv[]) { ...@@ -337,7 +435,7 @@ int main(int argc, char* argv[]) {
testIdealGasAxis(1); testIdealGasAxis(1);
testIdealGasAxis(2); testIdealGasAxis(2);
testRandomSeed(); testRandomSeed();
testIce(); testEinsteinCrystal();
} }
catch(const exception& e) { catch(const exception& e) {
cout << "exception: " << e.what() << endl; cout << "exception: " << e.what() << endl;
......
platforms/opencl/tests/ice_ih.dat deleted 100644 → 0
View file @ 7c4170d8
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