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Commit c8764170 authored by Mark Friedrichs's avatar Mark Friedrichs
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Sign flipped on energy term

parent b8bf8fbd
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plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeDirectElectrostaticF2P.h
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...@@ -123,7 +123,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2 ...@@ -123,7 +123,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2
float sci4 = atomJ.inducedDipole[0]*xr + atomJ.inducedDipole[1]*yr + atomJ.inducedDipole[2]*zr; float sci4 = atomJ.inducedDipole[0]*xr + atomJ.inducedDipole[1]*yr + atomJ.inducedDipole[2]*zr;
//forceTorqueEnergy->w += 0.5f*((psc3-bn1)*(ci*sci4) + (psc5-bn2)*(sc3*sci4) + (psc7-bn3)*(sci4*sc5)); //forceTorqueEnergy->w += 0.5f*((psc3-bn1)*(ci*sci4) + (psc5-bn2)*(sc3*sci4) + (psc7-bn3)*(sci4*sc5));
*energy += forceFactor*0.5f*((psc3-bn1)*(ci*sci4) + (psc5-bn2)*(sc3*sci4) + (psc7-bn3)*(sci4*sc5)); *energy += forceFactor*0.5f*sci4*((psc3-bn1)*ci + (psc5-bn2)*sc3 + (psc7-bn3)*sc5);
float scip4 = atomJ.inducedDipoleP[0]*xr + atomJ.inducedDipoleP[1]*yr + atomJ.inducedDipoleP[2]*zr; float scip4 = atomJ.inducedDipoleP[0]*xr + atomJ.inducedDipoleP[1]*yr + atomJ.inducedDipoleP[2]*zr;
if( cAmoebaSim.polarizationType == 0 ){ if( cAmoebaSim.polarizationType == 0 ){
...@@ -286,8 +286,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2 ...@@ -286,8 +286,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2
ftm23 += prefactor1*atomI.inducedDipoleP[2]; ftm23 += prefactor1*atomI.inducedDipoleP[2];
float sci3 = atomI.inducedDipole[0]*xr + atomI.inducedDipole[1]*yr + atomI.inducedDipole[2]*zr; float sci3 = atomI.inducedDipole[0]*xr + atomI.inducedDipole[1]*yr + atomI.inducedDipole[2]*zr;
//forceTorqueEnergy->w += 0.5f*( (ck*sci3)*(bn1-psc3) -(sci3*sc4)*(bn2-psc5) + sci3*sc6*(bn3-psc7) ); *energy += forceFactor*0.5f*sci3*( ck*(bn1-psc3) - sc4*(bn2-psc5) + sc6*(bn3-psc7) );
*energy += forceFactor*0.5f*( (ck*sci3)*(bn1-psc3) -(sci3*sc4)*(bn2-psc5) + sci3*sc6*(bn3-psc7) );
float scip3 = atomI.inducedDipoleP[0]*xr + atomI.inducedDipoleP[1]*yr + atomI.inducedDipoleP[2]*zr; float scip3 = atomI.inducedDipoleP[0]*xr + atomI.inducedDipoleP[1]*yr + atomI.inducedDipoleP[2]*zr;
if( cAmoebaSim.polarizationType == 0 ){ if( cAmoebaSim.polarizationType == 0 ){
...@@ -343,7 +342,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2 ...@@ -343,7 +342,7 @@ static __device__ void SUB_METHOD_NAME( calculatePmeDirectElectrostaticPairIxnF2
float sci8 = qkr1*atomI.inducedDipole[0] + qkr2*atomI.inducedDipole[1] + qkr3*atomI.inducedDipole[2]; float sci8 = qkr1*atomI.inducedDipole[0] + qkr2*atomI.inducedDipole[1] + qkr3*atomI.inducedDipole[2];
//forceTorqueEnergy->w += sci8*(bn2-psc5); //forceTorqueEnergy->w += sci8*(bn2-psc5);
*energy += forceFactor*sci8*(bn2-psc5); *energy -= forceFactor*sci8*(bn2-psc5);
float scip1 = atomI.inducedDipoleP[0]*dk1 + atomI.inducedDipoleP[1]*dk2 + atomI.inducedDipoleP[2]*dk3 + di1*atomJ.inducedDipoleP[0] + di2*atomJ.inducedDipoleP[1] + di3*atomJ.inducedDipoleP[2]; float scip1 = atomI.inducedDipoleP[0]*dk1 + atomI.inducedDipoleP[1]*dk2 + atomI.inducedDipoleP[2]*dk3 + di1*atomJ.inducedDipoleP[0] + di2*atomJ.inducedDipoleP[1] + di3*atomJ.inducedDipoleP[2];
#ifndef APPLY_SCALE #ifndef APPLY_SCALE
sci1 += scip1; sci1 += scip1;
......
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