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Commit a5a368d0 authored by Peter Eastman's avatar Peter Eastman
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Bug fixes

parent b5eda392
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Showing with 15 additions and 17 deletions
openmmapi/src/NonbondedForceImpl.cpp
View file @ a5a368d0
...@@ -119,7 +119,7 @@ void NonbondedForceImpl::calcEwaldParameters(const System& system, const Nonbond ...@@ -119,7 +119,7 @@ void NonbondedForceImpl::calcEwaldParameters(const System& system, const Nonbond
Vec3 boxVectors[3]; Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]); system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
double tol = force.getEwaldErrorTolerance(); double tol = force.getEwaldErrorTolerance();
alpha = (1.0/force.getCutoffDistance())*std::sqrt(-log(0.5*tol)); alpha = (1.0/force.getCutoffDistance())*std::sqrt(-log(2.0*tol));
kmaxx = findZero(EwaldErrorFunction(boxVectors[0][0], alpha, tol), 10); kmaxx = findZero(EwaldErrorFunction(boxVectors[0][0], alpha, tol), 10);
kmaxy = findZero(EwaldErrorFunction(boxVectors[1][1], alpha, tol), 10); kmaxy = findZero(EwaldErrorFunction(boxVectors[1][1], alpha, tol), 10);
kmaxz = findZero(EwaldErrorFunction(boxVectors[2][2], alpha, tol), 10); kmaxz = findZero(EwaldErrorFunction(boxVectors[2][2], alpha, tol), 10);
......
platforms/reference/tests/TestReferenceEwald.cpp
View file @ a5a368d0
...@@ -48,8 +48,8 @@ ...@@ -48,8 +48,8 @@
using namespace OpenMM; using namespace OpenMM;
using namespace std; using namespace std;
const double TOL = 1e-5; const double EWALD_TOL = 1e-5;
const double PME_TOL = 5e-5;
void testEwaldExact() { void testEwaldExact() {
...@@ -75,7 +75,7 @@ void testEwaldExact() { ...@@ -75,7 +75,7 @@ void testEwaldExact() {
nonbonded->setNonbondedMethod(NonbondedForce::Ewald); nonbonded->setNonbondedMethod(NonbondedForce::Ewald);
nonbonded->setCutoffDistance(cutoff); nonbonded->setCutoffDistance(cutoff);
system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize)); system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(EWALD_TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
Context context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
...@@ -98,7 +98,7 @@ void testEwaldExact() { ...@@ -98,7 +98,7 @@ void testEwaldExact() {
double exactEnergy = - (1.7476 * 1.6022e-19 * 1.6022e-19 * 6.02214e+23 * numParticles) / (1.112e-10 * 0.282e-9 * 2 * 1000); double exactEnergy = - (1.7476 * 1.6022e-19 * 1.6022e-19 * 6.02214e+23 * numParticles) / (1.112e-10 * 0.282e-9 * 2 * 1000);
//cout << "exact\t\t: " << exactEnergy << endl; //cout << "exact\t\t: " << exactEnergy << endl;
//cout << "calc\t\t: " << state.getPotentialEnergy() << endl; //cout << "calc\t\t: " << state.getPotentialEnergy() << endl;
ASSERT_EQUAL_TOL(exactEnergy, state.getPotentialEnergy(), 100*TOL); ASSERT_EQUAL_TOL(exactEnergy, state.getPotentialEnergy(), 100*EWALD_TOL);
} }
...@@ -127,7 +127,7 @@ void testEwaldPME() { ...@@ -127,7 +127,7 @@ void testEwaldPME() {
nonbonded->setNonbondedMethod(NonbondedForce::Ewald); nonbonded->setNonbondedMethod(NonbondedForce::Ewald);
nonbonded->setCutoffDistance(cutoff); nonbonded->setCutoffDistance(cutoff);
system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize)); system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(EWALD_TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
Context context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
...@@ -160,7 +160,7 @@ void testEwaldPME() { ...@@ -160,7 +160,7 @@ void testEwaldPME() {
norm = std::sqrt(norm); norm = std::sqrt(norm);
const double delta = 1e-3; const double delta = 1e-2;
double step = delta/norm; double step = delta/norm;
for (int i = 0; i < numParticles; ++i) { for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i]; Vec3 p = positions[i];
...@@ -171,13 +171,13 @@ void testEwaldPME() { ...@@ -171,13 +171,13 @@ void testEwaldPME() {
// See whether the potential energy changed by the expected amount. // See whether the potential energy changed by the expected amount.
tol = 1e-2;
State state2 = context.getState(State::Energy); State state2 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state1.getPotentialEnergy())/delta, tol) ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state1.getPotentialEnergy())/delta, fabs(EWALD_TOL*state2.getPotentialEnergy()/(state2.getPotentialEnergy()-state1.getPotentialEnergy())))
// (4) CHECK EXACT VALUE OF PME ENERGY // (4) CHECK EXACT VALUE OF PME ENERGY
nonbonded->setNonbondedMethod(NonbondedForce::PME); nonbonded->setNonbondedMethod(NonbondedForce::PME);
nonbonded->setEwaldErrorTolerance(PME_TOL);
context.reinitialize(); context.reinitialize();
#include "nacl_amorph.dat" #include "nacl_amorph.dat"
context.setPositions(positions); context.setPositions(positions);
...@@ -213,9 +213,7 @@ void testEwaldPME() { ...@@ -213,9 +213,7 @@ void testEwaldPME() {
// See whether the potential energy changed by the expected amount. // See whether the potential energy changed by the expected amount.
State state4 = context.getState(State::Energy); State state4 = context.getState(State::Energy);
tol = 1e-2; ASSERT_EQUAL_TOL(norm, (state4.getPotentialEnergy()-state3.getPotentialEnergy())/delta, fabs(PME_TOL*state4.getPotentialEnergy()/(state4.getPotentialEnergy()-state3.getPotentialEnergy())))
ASSERT_EQUAL_TOL(norm, (state4.getPotentialEnergy()-state3.getPotentialEnergy())/delta, tol)
} }
void testEwald2Ions() { void testEwald2Ions() {
...@@ -231,7 +229,7 @@ void testEwald2Ions() { ...@@ -231,7 +229,7 @@ void testEwald2Ions() {
const double cutoff = 2.0; const double cutoff = 2.0;
nonbonded->setCutoffDistance(cutoff); nonbonded->setCutoffDistance(cutoff);
system.setPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(0, 6, 0), Vec3(0, 0, 6)); system.setPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(0, 6, 0), Vec3(0, 0, 6));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(EWALD_TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
Context context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(2); vector<Vec3> positions(2);
...@@ -240,9 +238,9 @@ void testEwald2Ions() { ...@@ -240,9 +238,9 @@ void testEwald2Ions() {
context.setPositions(positions); context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy); State state = context.getState(State::Forces | State::Energy);
const vector<Vec3>& forces = state.getForces(); const vector<Vec3>& forces = state.getForces();
ASSERT_EQUAL_VEC(Vec3(-123.711, 64.1877, -302.716), forces[0], 10*TOL); ASSERT_EQUAL_VEC(Vec3(-123.711, 64.1877, -302.716), forces[0], 10*EWALD_TOL);
ASSERT_EQUAL_VEC(Vec3(123.711, -64.1877, 302.716), forces[1], 10*TOL); ASSERT_EQUAL_VEC(Vec3(123.711, -64.1877, 302.716), forces[1], 10*EWALD_TOL);
ASSERT_EQUAL_TOL(-217.276, state.getPotentialEnergy(), 10*TOL); ASSERT_EQUAL_TOL(-217.276, state.getPotentialEnergy(), 10*EWALD_TOL);
} }
void testWaterSystem() { void testWaterSystem() {
...@@ -267,7 +265,7 @@ void testWaterSystem() { ...@@ -267,7 +265,7 @@ void testWaterSystem() {
const double cutoff = 0.8; const double cutoff = 0.8;
nonbonded->setCutoffDistance(cutoff); nonbonded->setCutoffDistance(cutoff);
system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize)); system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
nonbonded->setEwaldErrorTolerance(TOL); nonbonded->setEwaldErrorTolerance(EWALD_TOL);
system.addForce(nonbonded); system.addForce(nonbonded);
Context context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(numParticles); vector<Vec3> positions(numParticles);
......
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