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Commit 249257a0 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #1724 from andysim/amoebafix 

Trivial changes to AMOEBA plugin.
parents 02278d97 0699dea8
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Showing with 13 additions and 8 deletions
plugins/amoeba/platforms/cuda/src/kernels/multipoleElectrostatics.cu
View file @ 249257a0
......@@ -336,7 +336,7 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
iEIY -= eCoef*(qiUinpI.y*qiUindJ.x + qiUindI.y*qiUinpJ.x);
iEJY -= eCoef*(qiUinpJ.y*qiUindI.x + qiUindJ.y*qiUinpI.x);
fIZ += dCoef*(qiUinpI.x*qiUindJ.x + qiUindI.x*qiUinpJ.x);
fIZ += dCoef*(qiUinpJ.x*qiUindI.x + qiUindJ.x*qiUinpI.x);
fJZ += dCoef*(qiUinpJ.x*qiUindI.x + qiUindJ.x*qiUinpI.x);
// Uind-Uind terms (m=1)
eCoef = 2*rInvVec[3]*thole_d1;
dCoef = -3*rInvVec[4]*dthole_d1;
......@@ -345,7 +345,7 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
iEIY += eCoef*(qiUinpI.x*qiUindJ.y + qiUindI.x*qiUinpJ.y);
iEJY += eCoef*(qiUinpJ.x*qiUindI.y + qiUindJ.x*qiUinpI.y);
fIZ += dCoef*(qiUinpI.y*qiUindJ.y + qiUindI.y*qiUinpJ.y + qiUinpI.z*qiUindJ.z + qiUindI.z*qiUinpJ.z);
fIZ += dCoef*(qiUinpJ.y*qiUindI.y + qiUindJ.y*qiUinpI.y + qiUinpJ.z*qiUindI.z + qiUindJ.z*qiUinpI.z);
fJZ += dCoef*(qiUinpJ.y*qiUindI.y + qiUindJ.y*qiUinpI.y + qiUinpJ.z*qiUindI.z + qiUindJ.z*qiUinpI.z);
#endif
// The quasi-internal frame forces and torques. Note that the induced torque intermediates are
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaExtrapolatedPolarization.cpp
View file @ 249257a0
......@@ -284,8 +284,11 @@ vector<Vec3> setupWaterDimer(System& system, AmoebaMultipoleForce* amoebaMultip
static void check_finite_differences(vector<Vec3> analytic_forces, Context &context, vector<Vec3> positions)
{
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
double tol = 1e-5;
// We allow more permissive testing for single precision.
if(Platform::getPlatformByName("CUDA").getPropertyValue(context, "Precision") != "double") tol = 5e-4;
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
double norm = 0.0;
for (int i = 0; i < (int) analytic_forces.size(); ++i)
norm += analytic_forces[i].dot(analytic_forces[i]);
......@@ -303,7 +306,7 @@ static void check_finite_differences(vector<Vec3> analytic_forces, Context &cont
State state2 = context.getState(State::Energy);
context.setPositions(positions3);
State state3 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state3.getPotentialEnergy())/stepSize, 1e-4);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state3.getPotentialEnergy())/stepSize, tol);
}
......@@ -493,6 +496,8 @@ int main(int numberOfArguments, char* argv[]) {
try {
registerAmoebaCudaKernelFactories();
if (numberOfArguments > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1]));
/*
* Water dimer energy / force tests under various conditions.
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 249257a0
......@@ -1509,7 +1509,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
iEIY -= eCoef*(qiUinpI[1]*qiUindJ[0] + qiUindI[1]*qiUinpJ[0]);
iEJY -= eCoef*(qiUinpJ[1]*qiUindI[0] + qiUindJ[1]*qiUinpI[0]);
fIZ += dCoef*(qiUinpI[0]*qiUindJ[0] + qiUindI[0]*qiUinpJ[0]);
fIZ += dCoef*(qiUinpJ[0]*qiUindI[0] + qiUindJ[0]*qiUinpI[0]);
fJZ += dCoef*(qiUinpJ[0]*qiUindI[0] + qiUindJ[0]*qiUinpI[0]);
// Uind-Uind terms (m=1)
eCoef = 2.0*rInvVec[3]*uScale*thole_d1;
dCoef = -3.0*rInvVec[4]*uScale*dthole_d1;
......@@ -1518,7 +1518,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
iEIY += eCoef*(qiUinpI[0]*qiUindJ[1] + qiUindI[0]*qiUinpJ[1]);
iEJY += eCoef*(qiUinpJ[0]*qiUindI[1] + qiUindJ[0]*qiUinpI[1]);
fIZ += dCoef*(qiUinpI[1]*qiUindJ[1] + qiUindI[1]*qiUinpJ[1] + qiUinpI[2]*qiUindJ[2] + qiUindI[2]*qiUinpJ[2]);
fIZ += dCoef*(qiUinpJ[1]*qiUindI[1] + qiUindJ[1]*qiUinpI[1] + qiUinpJ[2]*qiUindI[2] + qiUindJ[2]*qiUinpI[2]);
fJZ += dCoef*(qiUinpJ[1]*qiUindI[1] + qiUindJ[1]*qiUinpI[1] + qiUinpJ[2]*qiUindI[2] + qiUindJ[2]*qiUinpI[2]);
}
// The quasi-internal frame forces and torques. Note that the induced torque intermediates are
......@@ -6802,7 +6802,7 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
iEIY -= eCoef*(qiUinpI[1]*qiUindJ[0] + qiUindI[1]*qiUinpJ[0]);
iEJY -= eCoef*(qiUinpJ[1]*qiUindI[0] + qiUindJ[1]*qiUinpI[0]);
fIZ += dCoef*(qiUinpI[0]*qiUindJ[0] + qiUindI[0]*qiUinpJ[0]);
fIZ += dCoef*(qiUinpJ[0]*qiUindI[0] + qiUindJ[0]*qiUinpI[0]);
fJZ += dCoef*(qiUinpJ[0]*qiUindI[0] + qiUindJ[0]*qiUinpI[0]);
// Uind-Uind terms (m=1)
eCoef = 2.0*rInvVec[3]*(uScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
dCoef = -3.0*rInvVec[4]*(uScale*dthole_d1 + bVec[3]);
......@@ -6811,7 +6811,7 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
iEIY += eCoef*(qiUinpI[0]*qiUindJ[1] + qiUindI[0]*qiUinpJ[1]);
iEJY += eCoef*(qiUinpJ[0]*qiUindI[1] + qiUindJ[0]*qiUinpI[1]);
fIZ += dCoef*(qiUinpI[1]*qiUindJ[1] + qiUindI[1]*qiUinpJ[1] + qiUinpI[2]*qiUindJ[2] + qiUindI[2]*qiUinpJ[2]);
fIZ += dCoef*(qiUinpJ[1]*qiUindI[1] + qiUindJ[1]*qiUinpI[1] + qiUinpJ[2]*qiUindI[2] + qiUindJ[2]*qiUinpI[2]);
fJZ += dCoef*(qiUinpJ[1]*qiUindI[1] + qiUindJ[1]*qiUinpI[1] + qiUinpJ[2]*qiUindI[2] + qiUindJ[2]*qiUinpI[2]);
}
// The quasi-internal frame forces and torques. Note that the induced torque intermediates are
......
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