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Commit 354f7b67 authored by Peter Eastman's avatar Peter Eastman
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Optimizations to Amoeba electrostatics kernel

parent c2361935
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plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.cu
View file @ 354f7b67
......@@ -48,70 +48,13 @@ static int const Ddsc50Index = 11;
static int const Ddsc70Index = 14;
//static int const Ddsc71Index = 15;
//static int const Ddsc72Index = 16;
//static int const DampIndex = 17;
//static int const DampRatioIndex = 18;
//static int const DampExpIndex = 19;
static int const LastScalingIndex = 20;
static int const _qI = 0;
static int const _qJ = 1;
static int const _r = 0;
static int const _dI = 1;
static int const _dJ = 2;
static int const _uI = 3;
static int const _uJ = 4;
static int const _uIp = 5;
static int const _uJp = 6;
static int const _qIr = 7;
static int const _qJr = 8;
static int const _qIqJr = 9;
static int const _qIdJ = 10;
static int const _qIuJ = 11;
static int const _qIuJp = 12;
static int const LastScalingIndex = 17;
/*
static int const _dIxdJ = 13;
static int const _dIxuJ = 14;
static int const _dIxuJp = 15;
static int const _dJxr = 16;
static int const _dJxuI = 17;
static int const _dJxuIp = 18;
static int const _dIxr = 19;
*/
#define DOT3_4(u,v) ((u[0])*(v[0]) + (u[1])*(v[1]) + (u[2])*(v[2]))
static int const _qJqIr = 13;
//static int const _qIxqJ = 21;
//static int const _rxqIr = 22;
//static int const _rxqJr = 23;
//static int const _rxqIJr = 24;
//static int const _rxqJIr = 25;
//static int const _qJrxqIr = 26;
static int const _qJdI = 14;
//static int const _qJuI = 28;
static int const _qJuI = 15;
static int const _qJuIp = 16;
//static int const _dIxqJr = 30;
//static int const _dJxqIr = 31;
//static int const _uIxqJr = 32;
//static int const uJxqIr = 33;
//static int const _uIxqJrp = 34;
//static int const _uJxqIrp = 35;
//static int const _rxqIdJ = 36;
//static int const _rxqJdI = 37;
//static int const _rxqIuJ = 38;
//static int const _rxqJuI = 17;
//static int const _rxqJuIp = 18;
//static int const _rxqIuJp = 40;
//static int const _rxqJuIp = 41;
static int const LastVectorFieldIndex = 17;
#define DOT3_4(u,k,v,l) ((u[k*3+0])*(v[l*3+0]) + (u[k*3+1])*(v[l*3+1]) + (u[k*3+2])*(v[l*3+2]))
#define MATRIXDOT31(u,k,v,l) u[k*9+0]*v[l*9+0] + u[k*9+1]*v[l*9+1] + u[k*9+2]*v[l*9+2] + \
u[k*9+3]*v[l*9+3] + u[k*9+4]*v[l*9+4] + u[k*9+5]*v[l*9+5] + \
u[k*9+6]*v[l*9+6] + u[k*9+7]*v[l*9+7] + u[k*9+8]*v[l*9+8]
#define MATRIXDOT31(u,v) u[0]*v[0] + u[1]*v[1] + u[2]*v[2] + \
u[3]*v[3] + u[4]*v[4] + u[5]*v[5] + \
u[6]*v[6] + u[7]*v[7] + u[8]*v[8]
#define DOT31(u,v) ((u[0])*(v[0]) + (u[1])*(v[1]) + (u[2])*(v[2]))
......@@ -149,13 +92,44 @@ __device__ void amatrixCrossProductMatrix3( float* matrixX, float* matrixY, floa
}
__device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI, float4 atomCoordinatesJ,
float dampingFactorI, float dampingFactorJ,
float tholeI, float tholeJ,
float* labFrameDipoleI, float* labFrameDipoleJ,
float* labFrameQuadrupoleI, float* labFrameQuadrupoleJ,
float* inducedDipoleI, float* inducedDipoleJ,
float* inducedDipolePolarI, float* inducedDipolePolarJ,
struct ElectrostaticParticle {
// coordinates charge
float x;
float y;
float z;
float q;
// lab frame dipole
float labFrameDipole[3];
// lab frame quadrupole
float labFrameQuadrupole[9];
// induced dipole
float inducedDipole[3];
// polar induced dipole
float inducedDipoleP[3];
// scaling factors
float thole;
float damp;
float force[3];
float torque[3];
float padding;
};
__device__ void calculateElectrostaticPairIxn_kernel( ElectrostaticParticle& atomI, ElectrostaticParticle& atomJ,
float scalingDistanceCutoff, float* scalingFactors,
float* outputForce, float outputTorque[2][3],
float* energy
......@@ -164,71 +138,19 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
#endif
){
float deltaR[5];
float deltaR[3];
// ---------------------------------------------------------------------------------------
float vectorFields[LastVectorFieldIndex*3];
float vectorFields1[2*9];
float chargeI = atomCoordinatesI.w;
vectorFields[_dI*3 ] = labFrameDipoleI[0];
vectorFields[_dI*3 + 1] = labFrameDipoleI[1];
vectorFields[_dI*3 + 2] = labFrameDipoleI[2];
vectorFields[_uI*3 ] = inducedDipoleI[0];
vectorFields[_uI*3 + 1] = inducedDipoleI[1];
vectorFields[_uI*3 + 2] = inducedDipoleI[2];
vectorFields[_uIp*3 ] = inducedDipolePolarI[0];
vectorFields[_uIp*3 + 1] = inducedDipolePolarI[1];
vectorFields[_uIp*3 + 2] = inducedDipolePolarI[2];
vectorFields1[_qI*9 ] = labFrameQuadrupoleI[0];
vectorFields1[_qI*9 + 1] = labFrameQuadrupoleI[1];
vectorFields1[_qI*9 + 2] = labFrameQuadrupoleI[2];
vectorFields1[_qI*9 + 3] = labFrameQuadrupoleI[3];
vectorFields1[_qI*9 + 4] = labFrameQuadrupoleI[4];
vectorFields1[_qI*9 + 5] = labFrameQuadrupoleI[5];
vectorFields1[_qI*9 + 6] = labFrameQuadrupoleI[6];
vectorFields1[_qI*9 + 7] = labFrameQuadrupoleI[7];
vectorFields1[_qI*9 + 8] = labFrameQuadrupoleI[8];
// ---------------------------------------------------------------------------------------
float chargeJ = atomCoordinatesJ.w;
vectorFields[_dJ*3 + 0] = labFrameDipoleJ[0];
vectorFields[_dJ*3 + 1] = labFrameDipoleJ[1];
vectorFields[_dJ*3 + 2] = labFrameDipoleJ[2];
vectorFields[_uJ*3 + 0] = inducedDipoleJ[0];
vectorFields[_uJ*3 + 1] = inducedDipoleJ[1];
vectorFields[_uJ*3 + 2] = inducedDipoleJ[2];
vectorFields[_uJp*3 + 0] = inducedDipolePolarJ[0];
vectorFields[_uJp*3 + 1] = inducedDipolePolarJ[1];
vectorFields[_uJp*3 + 2] = inducedDipolePolarJ[2];
vectorFields1[_qJ*9 + 0] = labFrameQuadrupoleJ[0];
vectorFields1[_qJ*9 + 1] = labFrameQuadrupoleJ[1];
vectorFields1[_qJ*9 + 2] = labFrameQuadrupoleJ[2];
vectorFields1[_qJ*9 + 3] = labFrameQuadrupoleJ[3];
vectorFields1[_qJ*9 + 4] = labFrameQuadrupoleJ[4];
vectorFields1[_qJ*9 + 5] = labFrameQuadrupoleJ[5];
vectorFields1[_qJ*9 + 6] = labFrameQuadrupoleJ[6];
vectorFields1[_qJ*9 + 7] = labFrameQuadrupoleJ[7];
vectorFields1[_qJ*9 + 8] = labFrameQuadrupoleJ[8];
float* ddsc3 = scalingFactors + Ddsc30Index;
float* ddsc5 = scalingFactors + Ddsc50Index;
float* ddsc7 = scalingFactors + Ddsc70Index;
float damp = dampingFactorI*dampingFactorJ;
deltaR[0] = atomCoordinatesJ.x - atomCoordinatesI.x;
deltaR[1] = atomCoordinatesJ.y - atomCoordinatesI.y;
deltaR[2] = atomCoordinatesJ.z - atomCoordinatesI.z;
deltaR[0] = atomJ.x - atomI.x;
deltaR[1] = atomJ.y - atomI.y;
deltaR[2] = atomJ.z - atomI.z;
float r2 = DOT31( deltaR, deltaR );
float r = sqrtf( r2 );
......@@ -239,21 +161,19 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
float rr7 = 5.0f*rr5*rr2;
float rr9 = 7.0f*rr7*rr2;
float rr11 = 9.0f*rr9*rr2;
memcpy( &vectorFields[_r*3+0], deltaR, 3*sizeof(float) );
//-------------------------------------------
if( damp != 0.0f && r < scalingDistanceCutoff ){
if( atomI.damp != 0.0f && atomJ.damp != 0.0 && r < scalingDistanceCutoff ){
float distanceIJ, r2I;
distanceIJ = r;
r2I = rr2;
float ratio = distanceIJ/damp;
float pGamma = tholeJ > tholeI ? tholeI : tholeJ;
float ratio = distanceIJ/(atomI.damp*atomJ.damp);
float pGamma = atomJ.thole > atomI.thole ? atomI.thole : atomJ.thole;
damp = ratio*ratio*ratio*pGamma;
float damp = ratio*ratio*ratio*pGamma;
float dampExp = expf( -damp );
float damp1 = damp + one;
float damp2 = damp*damp;
......@@ -288,46 +208,47 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
float sc[11];
float sci[9];
float scip[9];
float qIr[3], qJr[3];
amatrixProductVector3( &vectorFields1[_qJ*9], &vectorFields[_r*3], &vectorFields[_qJr*3]);
amatrixProductVector3( &vectorFields1[_qI*9], &vectorFields[_r*3], &vectorFields[_qIr*3]);
amatrixProductVector3( atomJ.labFrameQuadrupole, deltaR, qJr);
amatrixProductVector3( atomI.labFrameQuadrupole, deltaR, qIr);
sc[2] = DOT3_4( vectorFields, _dI, vectorFields, _dJ );
sc[3] = DOT3_4( vectorFields, _dI, vectorFields, _r );
sc[4] = DOT3_4( vectorFields, _dJ, vectorFields, _r );
sc[2] = DOT3_4( atomI.labFrameDipole, atomJ.labFrameDipole );
sc[3] = DOT3_4( atomI.labFrameDipole, deltaR );
sc[4] = DOT3_4( atomJ.labFrameDipole, deltaR );
sc[5] = DOT3_4( vectorFields, _qIr, vectorFields, _r );
sc[6] = DOT3_4( vectorFields, _qJr, vectorFields, _r );
sc[5] = DOT3_4( qIr, deltaR );
sc[6] = DOT3_4( qJr, deltaR );
sc[7] = DOT3_4( vectorFields, _qIr, vectorFields, _dJ );
sc[8] = DOT3_4( vectorFields, _qJr, vectorFields, _dI );
sc[7] = DOT3_4( qIr, atomJ.labFrameDipole );
sc[8] = DOT3_4( qJr, atomI.labFrameDipole );
sc[9] = DOT3_4( vectorFields, _qIr, vectorFields, _qJr );
sc[9] = DOT3_4( qIr, qJr );
sc[10] = MATRIXDOT31( vectorFields1,_qI, vectorFields1,_qJ );
sc[10] = MATRIXDOT31( atomI.labFrameQuadrupole, atomJ.labFrameQuadrupole );
sci[1] = DOT3_4( vectorFields, _uI, vectorFields, _dJ ) +
DOT3_4( vectorFields, _uJ, vectorFields, _dI );
sci[1] = DOT3_4( atomI.inducedDipole, atomJ.labFrameDipole ) +
DOT3_4( atomJ.inducedDipole, atomI.labFrameDipole );
sci[2] = DOT3_4( vectorFields, _uI, vectorFields, _uJ );
sci[2] = DOT3_4( atomI.inducedDipole, atomJ.inducedDipole );
sci[3] = DOT3_4( vectorFields, _uI, vectorFields, _r );
sci[4] = DOT3_4( vectorFields, _uJ, vectorFields, _r );
sci[3] = DOT3_4( atomI.inducedDipole, deltaR );
sci[4] = DOT3_4( atomJ.inducedDipole, deltaR );
sci[7] = DOT3_4( vectorFields, _qIr, vectorFields, _uJ );
sci[8] = DOT3_4( vectorFields, _qJr, vectorFields, _uI );
sci[7] = DOT3_4( qIr, atomJ.inducedDipole );
sci[8] = DOT3_4( qJr, atomI.inducedDipole );
scip[1] = DOT3_4( vectorFields, _uIp, vectorFields, _dJ ) +
DOT3_4( vectorFields, _uJp, vectorFields, _dI );
scip[1] = DOT3_4( atomI.inducedDipoleP, atomJ.labFrameDipole ) +
DOT3_4( atomJ.inducedDipoleP, atomI.labFrameDipole );
scip[2] = DOT3_4( vectorFields, _uI, vectorFields, _uJp) +
DOT3_4( vectorFields, _uJ, vectorFields, _uIp);
scip[2] = DOT3_4( atomI.inducedDipole, atomJ.inducedDipoleP) +
DOT3_4( atomJ.inducedDipole, atomI.inducedDipoleP);
scip[3] = DOT3_4( vectorFields, _uIp, vectorFields, _r );
scip[4] = DOT3_4( vectorFields, _uJp, vectorFields, _r );
scip[3] = DOT3_4( atomI.inducedDipoleP, deltaR );
scip[4] = DOT3_4( atomJ.inducedDipoleP, deltaR );
scip[7] = DOT3_4( vectorFields, _qIr, vectorFields, _uJp );
scip[8] = DOT3_4( vectorFields, _qJr, vectorFields, _uIp );
scip[7] = DOT3_4( qIr, atomJ.inducedDipoleP );
scip[8] = DOT3_4( qJr, atomI.inducedDipoleP );
float findmp[3];
float scaleF = 0.5f*scalingFactors[UScaleIndex];
......@@ -338,14 +259,14 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
findmp[2] = inducedFactor3*ddsc3[2] - inducedFactor5*ddsc5[2];
float gli[8];
gli[1] = chargeJ*sci[3] - chargeI*sci[4];
gli[1] = atomJ.q*sci[3] - atomI.q*sci[4];
gli[2] = -sc[3]*sci[4] - sci[3]*sc[4];
gli[3] = sci[3]*sc[6] - sci[4]*sc[5];
gli[6] = sci[1];
gli[7] = 2.0f*(sci[7]-sci[8]);
float glip[8];
glip[1] = chargeJ*scip[3] - chargeI*scip[4];
glip[1] = atomJ.q*scip[3] - atomI.q*scip[4];
glip[2] = -sc[3]*scip[4] - scip[3]*sc[4];
glip[3] = scip[3]*sc[6] - scip[4]*sc[5];
glip[6] = scip[1];
......@@ -374,9 +295,9 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
float gl[9];
gl[0] = chargeI*chargeJ;
gl[1] = chargeJ*sc[3] - chargeI*sc[4];
gl[2] = chargeI*sc[6] + chargeJ*sc[5] - sc[3]*sc[4];
gl[0] = atomI.q*atomJ.q;
gl[1] = atomJ.q*sc[3] - atomI.q*sc[4];
gl[2] = atomI.q*sc[6] + atomJ.q*sc[5] - sc[3]*sc[4];
gl[3] = sc[3]*sc[6] - sc[4]*sc[5];
gl[4] = sc[5]*sc[6];
......@@ -387,11 +308,11 @@ __device__ void calculateElectrostaticPairIxn_kernel( float4 atomCoordinatesI,
float gf[8];
gf[1] = rr3*gl[0] + rr5*(gl[1]+gl[6]) + rr7*(gl[2]+gl[7]+gl[8]) + rr9*(gl[3]+gl[5]) + rr11*gl[4];
gf[2] = -chargeJ*rr3 + sc[4]*rr5 - sc[6]*rr7;
gf[3] = chargeI*rr3 + sc[3]*rr5 + sc[5]*rr7;
gf[2] = -atomJ.q*rr3 + sc[4]*rr5 - sc[6]*rr7;
gf[3] = atomI.q*rr3 + sc[3]*rr5 + sc[5]*rr7;
gf[4] = 2.0f*rr5;
gf[5] = 2.0f*(-chargeJ*rr5+sc[4]*rr7-sc[6]*rr9);
gf[6] = 2.0f*(-chargeI*rr5-sc[3]*rr7-sc[5]*rr9);
gf[5] = 2.0f*(-atomJ.q*rr5+sc[4]*rr7-sc[6]*rr9);
gf[6] = 2.0f*(-atomI.q*rr5-sc[3]*rr7-sc[5]*rr9);
gf[7] = 4.0f*rr7;
// energy
......@@ -434,20 +355,21 @@ if( 1 ){
float ftm2[3];
float temp1[3],temp2[3],temp3[3];
amatrixProductVector3( &vectorFields1[_qI*9], &vectorFields[_dJ*3], &vectorFields[ _qIdJ*3] );//MK
amatrixProductVector3( &vectorFields1[_qJ*9], &vectorFields[_dI*3], &vectorFields[ _qJdI*3] );//MK
float qIqJr[3], qJqIr[3], qIdJ[3], qJdI[3];
amatrixProductVector3( atomI.labFrameQuadrupole, atomJ.labFrameDipole, qIdJ );//MK
amatrixProductVector3( atomJ.labFrameQuadrupole, atomI.labFrameDipole, qJdI );//MK
amatrixProductVector3( &vectorFields1[_qI*9], &vectorFields[_qJr*3], &vectorFields[_qIqJr*3] );//MK
amatrixProductVector3( &vectorFields1[_qJ*9], &vectorFields[_qIr*3], &vectorFields[_qJqIr*3] );//MK
amatrixProductVector3( &vectorFields1[_qJ*9], &vectorFields[_qIr*3], temp1 );
amatrixProductVector3( &vectorFields1[_qJ*9], &vectorFields[_dI*3], temp2 );
amatrixProductVector3( atomI.labFrameQuadrupole, qJr, qIqJr );//MK
amatrixProductVector3( atomJ.labFrameQuadrupole, qIr, qJqIr );//MK
amatrixProductVector3( atomJ.labFrameQuadrupole, qIr, temp1 );
amatrixProductVector3( atomJ.labFrameQuadrupole, atomI.labFrameDipole, temp2 );
for( int ii = 0; ii < 3; ii++ ){
ftm2[ii] = gf[1]*vectorFields[_r*3+ii] +
gf[2]*vectorFields[_dI*3+ii] + gf[3]*vectorFields[_dJ*3+ii] +
gf[4]*(temp2[ii] - vectorFields[_qIdJ*3+ii]) +
gf[5]*vectorFields[_qIr*3+ii] + gf[6]*vectorFields[_qJr*3+ii] +
gf[7]*(vectorFields[_qIqJr*3+ii] + temp1[ii]);
ftm2[ii] = gf[1]*deltaR[ii] +
gf[2]*atomI.labFrameDipole[ii] + gf[3]*atomJ.labFrameDipole[ii] +
gf[4]*(temp2[ii] - qIdJ[ii]) +
gf[5]*qIr[ii] + gf[6]*qJr[ii] +
gf[7]*(qIqJr[ii] + temp1[ii]);
}
......@@ -458,8 +380,8 @@ if( 1 ){
float gfi[7];
gfi[1] = rr5*0.5f*((gli[1]+gli[6])*psc[0] + (glip[1]+glip[6])*dsc[0] + scip[2]*scaleI[0]) + rr7*((gli[7]+gli[2])*psc[1] + (glip[7]+glip[2])*dsc[1] -
(sci[3]*scip[4]+scip[3]*sci[4])*scaleI[1])*0.5f + rr9*(gli[3]*psc[2]+glip[3]*dsc[2])*0.5f;
gfi[2] = -rr3*chargeJ + rr5*sc[4] - rr7*sc[6];
gfi[3] = rr3*chargeI + rr5*sc[3] + rr7*sc[5];
gfi[2] = -rr3*atomJ.q + rr5*sc[4] - rr7*sc[6];
gfi[3] = rr3*atomI.q + rr5*sc[3] + rr7*sc[5];
gfi[4] = 2.0f*rr5;
gfi[5] = rr7* (sci[4]*psc[2] + scip[4]*dsc[2]);
gfi[6] = -rr7*(sci[3]*psc[2] + scip[3]*dsc[2]);
......@@ -478,33 +400,35 @@ if( 1 ){
float temp13[3];
float temp14[3];
float temp15[3];
float qIuJp[3], qJuIp[3];
float qIuJ[3], qJuI[3];
amatrixProductVector3(&vectorFields1[_qJ*9], &vectorFields[_uIp*3], temp4);
amatrixProductVector3(atomJ.labFrameQuadrupole, atomI.inducedDipoleP, temp4);
amatrixProductVector3(&vectorFields1[_qI*9], &vectorFields[_uJp*3], &vectorFields[ _qIuJp*3]);//MK
amatrixProductVector3(&vectorFields1[_qJ*9], &vectorFields[_uIp*3], &vectorFields[ _qJuIp*3]);//MK
amatrixProductVector3(&vectorFields1[_qJ*9], &vectorFields[_uI*3], &vectorFields[ _qJuI*3]);//MK
amatrixProductVector3(atomI.labFrameQuadrupole, atomJ.inducedDipoleP, qIuJp);//MK
amatrixProductVector3(atomJ.labFrameQuadrupole, atomI.inducedDipoleP, qJuIp);//MK
amatrixProductVector3(atomJ.labFrameQuadrupole, atomI.inducedDipole , qJuI);//MK
amatrixProductVector3(&vectorFields1[_qJ*9], &vectorFields[ _uI*3], temp5);
amatrixProductVector3(&vectorFields1[_qI*9], &vectorFields[_uJ*3], &vectorFields[ _qIuJ*3]);//MK
amatrixProductVector3(atomJ.labFrameQuadrupole, atomI.inducedDipole, temp5);
amatrixProductVector3(atomI.labFrameQuadrupole, atomJ.inducedDipole , qIuJ);//MK
float temp1_0,temp2_0,temp3_0;
for( int ii = 0; ii < 3; ii++ ){
temp1_0 = gfi[1]*vectorFields[_r*3+ii] +
0.5f*(-rr3*chargeJ*(vectorFields[_uI*3+ii]*psc[0] + vectorFields[_uIp*3+ii]*dsc[0]) +
rr5*sc[4]*(vectorFields[_uI*3+ii]*psc[1] + vectorFields[_uIp*3+ii]*dsc[1]) -
rr7*sc[6]*(vectorFields[_uI*3+ii]*psc[2] + vectorFields[_uIp*3+ii]*dsc[2])) ;
temp2_0 = (rr3*chargeI*(vectorFields[_uJ*3+ii]*psc[0]+vectorFields[_uJp*3+ii]*dsc[0]) +
rr5*sc[3]*(vectorFields[_uJ*3+ii]*psc[1] +vectorFields[_uJp*3+ii]*dsc[1]) +
rr7*sc[5]*(vectorFields[_uJ*3+ii]*psc[2] +vectorFields[_uJp*3+ii]*dsc[2]))*0.5f +
rr5*scaleI[1]*(sci[4]*vectorFields[_uIp*3+ii]+scip[4]*vectorFields[_uI*3+ii] +
sci[3]*vectorFields[_uJp*3+ii]+scip[3]*vectorFields[_uJ*3+ii])*0.5f ;
temp3_0 = 0.5f*(sci[4]*psc[1]+scip[4]*dsc[1])*rr5*vectorFields[_dI*3+ii] +
0.5f*(sci[3]*psc[1]+scip[3]*dsc[1])*rr5*vectorFields[_dJ*3+ii] +
0.5f*gfi[4]*((temp5[ii]-vectorFields[_qIuJ*3+ii])*psc[1] +
(temp4[ii]-vectorFields[_qIuJp*3+ii])*dsc[1]) + gfi[5]*vectorFields[_qIr*3+ii] + gfi[6]*vectorFields[_qJr*3+ii];
temp1_0 = gfi[1]*deltaR[ii] +
0.5f*(-rr3*atomJ.q*(atomI.inducedDipole[ii]*psc[0] + atomI.inducedDipoleP[ii]*dsc[0]) +
rr5*sc[4]*(atomI.inducedDipole[ii]*psc[1] + atomI.inducedDipoleP[ii]*dsc[1]) -
rr7*sc[6]*(atomI.inducedDipole[ii]*psc[2] + atomI.inducedDipoleP[ii]*dsc[2])) ;
temp2_0 = (rr3*atomI.q*(atomJ.inducedDipole[ii]*psc[0]+atomJ.inducedDipoleP[ii]*dsc[0]) +
rr5*sc[3]*(atomJ.inducedDipole[ii]*psc[1] +atomJ.inducedDipoleP[ii]*dsc[1]) +
rr7*sc[5]*(atomJ.inducedDipole[ii]*psc[2] +atomJ.inducedDipoleP[ii]*dsc[2]))*0.5f +
rr5*scaleI[1]*(sci[4]*atomI.inducedDipoleP[ii]+scip[4]*atomI.inducedDipole[ii] +
sci[3]*atomJ.inducedDipoleP[ii]+scip[3]*atomJ.inducedDipole[ii])*0.5f ;
temp3_0 = 0.5f*(sci[4]*psc[1]+scip[4]*dsc[1])*rr5*atomI.labFrameDipole[ii] +
0.5f*(sci[3]*psc[1]+scip[3]*dsc[1])*rr5*atomJ.labFrameDipole[ii] +
0.5f*gfi[4]*((temp5[ii]-qIuJ[ii])*psc[1] +
(temp4[ii]-qIuJp[ii])*dsc[1]) + gfi[5]*qIr[ii] + gfi[6]*qJr[ii];
ftm2i[ii] = temp1_0 + temp2_0 + temp3_0;
}
......@@ -531,22 +455,22 @@ if( 1 ){
float ttm2i[3];
float ttm3[3];
float ttm3i[3];
acrossProductVector3(&vectorFields[_dI*3], &vectorFields[_dJ*3], temp1);
acrossProductVector3(&vectorFields[_dI*3], &vectorFields[_uJ*3], temp2);
acrossProductVector3(&vectorFields[_dI*3], &vectorFields[_uJp*3], temp3);
acrossProductVector3(&vectorFields[_dI*3], &vectorFields[_r*3], temp4);
acrossProductVector3(&vectorFields[_r*3], &vectorFields[_qIuJp*3], temp5);
acrossProductVector3(&vectorFields[_r*3], &vectorFields[_qIr*3], temp6);
acrossProductVector3(&vectorFields[_r*3], &vectorFields[_qIuJ*3], temp7);
acrossProductVector3(&vectorFields[_uJ*3], &vectorFields[_qIr*3], temp8);
acrossProductVector3(&vectorFields[_uJp*3], &vectorFields[_qIr*3], temp9);
acrossProductVector3(&vectorFields[_dI*3], &vectorFields[_qJr*3], temp10);
acrossProductVector3(&vectorFields[_dJ*3], &vectorFields[_qIr*3], temp11);
acrossProductVector3(&vectorFields[_r*3], &vectorFields[_qIqJr*3], temp12);
acrossProductVector3(&vectorFields[_r*3], &vectorFields[_qIdJ*3], temp13);
amatrixCrossProductMatrix3(&vectorFields1[_qI*9], &vectorFields1[_qJ*9], temp14);
acrossProductVector3(&vectorFields[_qJr*3], &vectorFields[_qIr*3], temp15);
acrossProductVector3(atomI.labFrameDipole, atomJ.labFrameDipole, temp1);
acrossProductVector3(atomI.labFrameDipole, atomJ.inducedDipole , temp2);
acrossProductVector3(atomI.labFrameDipole, atomJ.inducedDipoleP, temp3);
acrossProductVector3(atomI.labFrameDipole, deltaR, temp4);
acrossProductVector3(deltaR, qIuJp, temp5);
acrossProductVector3(deltaR, qIr, temp6);
acrossProductVector3(deltaR, qIuJ, temp7);
acrossProductVector3(atomJ.inducedDipole , qIr, temp8);
acrossProductVector3(atomJ.inducedDipoleP, qIr, temp9);
acrossProductVector3(atomI.labFrameDipole, qJr, temp10);
acrossProductVector3(atomJ.labFrameDipole, qIr, temp11);
acrossProductVector3(deltaR, qIqJr, temp12);
acrossProductVector3(deltaR, qIdJ, temp13);
amatrixCrossProductMatrix3(atomI.labFrameQuadrupole, atomJ.labFrameQuadrupole, temp14);
acrossProductVector3(qJr, qIr, temp15);
// unroll?
......@@ -561,20 +485,20 @@ if( 1 ){
}
acrossProductVector3(&vectorFields[3*_dJ], &vectorFields[3*_r], temp2 );
acrossProductVector3(&vectorFields[3*_r], &vectorFields[3*_qJr], temp3 );
acrossProductVector3(&vectorFields[3*_dI], &vectorFields[3*_qJr], temp4 );
acrossProductVector3(&vectorFields[3*_dJ], &vectorFields[3*_qIr], temp5 );
acrossProductVector3(&vectorFields[3*_r], &vectorFields[3*_qJdI], temp6 );
acrossProductVector3(&vectorFields[3*_r], &vectorFields[3*_qJqIr], temp7 );
acrossProductVector3(&vectorFields[3*_qJr], &vectorFields[3*_qIr], temp8 ); // _qJrxqIr
acrossProductVector3(&vectorFields[3*_dJ], &vectorFields[3*_uI], temp9 ); // _dJxuI
acrossProductVector3(&vectorFields[3*_dJ], &vectorFields[3*_uIp], temp10 ); // _dJxuIp
acrossProductVector3(&vectorFields[3*_uIp], &vectorFields[3*_qJr], temp11 ); // _uIxqJrp
acrossProductVector3(&vectorFields[3*_uI], &vectorFields[3*_qJr], temp12 ); // _uIxqJr
acrossProductVector3(&vectorFields[3*_r], &vectorFields[3*_qJuIp], temp13 ); // _rxqJuIp
acrossProductVector3(&vectorFields[3*_r], &vectorFields[3*_qJuI], temp15 ); // _rxqJuI
acrossProductVector3(atomJ.labFrameDipole, deltaR, temp2 );
acrossProductVector3(deltaR, qJr, temp3 );
acrossProductVector3(atomI.labFrameDipole, qJr, temp4 );
acrossProductVector3(atomJ.labFrameDipole, qIr, temp5 );
acrossProductVector3(deltaR, qJdI, temp6 );
acrossProductVector3(deltaR, qJqIr, temp7 );
acrossProductVector3(qJr, qIr, temp8 ); // _qJrxqIr
acrossProductVector3(atomJ.labFrameDipole, atomI.inducedDipole , temp9 ); // _dJxuI
acrossProductVector3(atomJ.labFrameDipole, atomI.inducedDipoleP, temp10 ); // _dJxuIp
acrossProductVector3(atomI.inducedDipoleP, qJr, temp11 ); // _uIxqJrp
acrossProductVector3(atomI.inducedDipole , qJr, temp12 ); // _uIxqJr
acrossProductVector3(deltaR, qJuIp, temp13 ); // _rxqJuIp
acrossProductVector3(deltaR, qJuI, temp15 ); // _rxqJuI
// unroll?
......@@ -684,15 +608,15 @@ int debugIndex = 0;
debugArray[debugIndex].w = 21.0f;
debugIndex++;
debugArray[debugIndex].x = vectorFields[3*_dJ];
debugArray[debugIndex].y = vectorFields[3*_dJ+1];
debugArray[debugIndex].z = vectorFields[3*_dJ+2];
debugArray[debugIndex].x = atomJ.labFrameDipole[0];
debugArray[debugIndex].y = atomJ.labFrameDipole[1];
debugArray[debugIndex].z = atomJ.labFrameDipole[2];
debugArray[debugIndex].w = 22.0f;
debugIndex++;
debugArray[debugIndex].x = vectorFields[3*_r];
debugArray[debugIndex].y = vectorFields[3*_r+1];
debugArray[debugIndex].z = vectorFields[3*_r+2];
debugArray[debugIndex].x = deltaR[0];
debugArray[debugIndex].y = deltaR[1];
debugArray[debugIndex].z = deltaR[2];
debugArray[debugIndex].w = 23.0f;
}
......@@ -715,57 +639,6 @@ int debugIndex = 0;
}
struct ElectrostaticParticle {
// coordinates charge
float x;
float y;
float z;
float q;
// lab frame dipole
float labFrameDipole_X;
float labFrameDipole_Y;
float labFrameDipole_Z;
// lab frame quadrupole
float labFrameQuadrupole_XX;
float labFrameQuadrupole_XY;
float labFrameQuadrupole_XZ;
float labFrameQuadrupole_YY;
float labFrameQuadrupole_YZ;
float labFrameQuadrupole_ZZ;
// induced dipole
float inducedDipole_X;
float inducedDipole_Y;
float inducedDipole_Z;
// polar induced dipole
float inducedDipoleP_X;
float inducedDipoleP_Y;
float inducedDipoleP_Z;
// scaling factors
float thole;
float damp;
float force_X;
float force_Y;
float force_Z;
float torque_X;
float torque_Y;
float torque_Z;
};
__device__ void loadElectrostaticShared( struct ElectrostaticParticle* sA, unsigned int atomI,
float4* atomCoord, float* labFrameDipoleJ, float* labQuadrupole,
float* inducedDipole, float* inducedDipolePolar, float2* dampingFactorAndThole )
......@@ -779,76 +652,39 @@ __device__ void loadElectrostaticShared( struct ElectrostaticParticle* sA, unsig
// lab dipole
sA->labFrameDipole_X = labFrameDipoleJ[atomI*3];
sA->labFrameDipole_Y = labFrameDipoleJ[atomI*3+1];
sA->labFrameDipole_Z = labFrameDipoleJ[atomI*3+2];
sA->labFrameDipole[0] = labFrameDipoleJ[atomI*3];
sA->labFrameDipole[1] = labFrameDipoleJ[atomI*3+1];
sA->labFrameDipole[2] = labFrameDipoleJ[atomI*3+2];
// lab quadrupole
sA->labFrameQuadrupole_XX = labQuadrupole[atomI*9];
sA->labFrameQuadrupole_XY = labQuadrupole[atomI*9+1];
sA->labFrameQuadrupole_XZ = labQuadrupole[atomI*9+2];
sA->labFrameQuadrupole_YY = labQuadrupole[atomI*9+4];
sA->labFrameQuadrupole_YZ = labQuadrupole[atomI*9+5];
sA->labFrameQuadrupole_ZZ = labQuadrupole[atomI*9+8];
sA->labFrameQuadrupole[0] = labQuadrupole[atomI*9];
sA->labFrameQuadrupole[1] = labQuadrupole[atomI*9+1];
sA->labFrameQuadrupole[2] = labQuadrupole[atomI*9+2];
sA->labFrameQuadrupole[3] = labQuadrupole[atomI*9+3];
sA->labFrameQuadrupole[4] = labQuadrupole[atomI*9+4];
sA->labFrameQuadrupole[5] = labQuadrupole[atomI*9+5];
sA->labFrameQuadrupole[6] = labQuadrupole[atomI*9+6];
sA->labFrameQuadrupole[7] = labQuadrupole[atomI*9+7];
sA->labFrameQuadrupole[8] = labQuadrupole[atomI*9+8];
// induced dipole
sA->inducedDipole_X = inducedDipole[atomI*3];
sA->inducedDipole_Y = inducedDipole[atomI*3+1];
sA->inducedDipole_Z = inducedDipole[atomI*3+2];
sA->inducedDipole[0] = inducedDipole[atomI*3];
sA->inducedDipole[1] = inducedDipole[atomI*3+1];
sA->inducedDipole[2] = inducedDipole[atomI*3+2];
// induced dipole polar
sA->inducedDipoleP_X = inducedDipolePolar[atomI*3];
sA->inducedDipoleP_Y = inducedDipolePolar[atomI*3+1];
sA->inducedDipoleP_Z = inducedDipolePolar[atomI*3+2];
sA->inducedDipoleP[0] = inducedDipolePolar[atomI*3];
sA->inducedDipoleP[1] = inducedDipolePolar[atomI*3+1];
sA->inducedDipoleP[2] = inducedDipolePolar[atomI*3+2];
sA->damp = dampingFactorAndThole[atomI].x;
sA->thole = dampingFactorAndThole[atomI].y;
}
// load struct and arrays w/ shared data in sA
__device__ void loadElectrostaticData( struct ElectrostaticParticle* sA,
float4* jCoord, float* jDipole, float* jQuadrupole,
float* jInducedDipole, float* jInducedDipolePolar )
{
// load coords, charge, ...
jCoord->x = sA->x;
jCoord->y = sA->y;
jCoord->z = sA->z;
jCoord->w = sA->q;
jDipole[0] = sA->labFrameDipole_X;
jDipole[1] = sA->labFrameDipole_Y;
jDipole[2] = sA->labFrameDipole_Z;
jQuadrupole[0] = sA->labFrameQuadrupole_XX;
jQuadrupole[1] = sA->labFrameQuadrupole_XY;
jQuadrupole[2] = sA->labFrameQuadrupole_XZ;
jQuadrupole[3] = sA->labFrameQuadrupole_XY;
jQuadrupole[4] = sA->labFrameQuadrupole_YY;
jQuadrupole[5] = sA->labFrameQuadrupole_YZ;
jQuadrupole[6] = sA->labFrameQuadrupole_XZ;
jQuadrupole[7] = sA->labFrameQuadrupole_YZ;
jQuadrupole[8] = sA->labFrameQuadrupole_ZZ;
jInducedDipole[0] = sA->inducedDipole_X;
jInducedDipole[1] = sA->inducedDipole_Y;
jInducedDipole[2] = sA->inducedDipole_Z;
jInducedDipolePolar[0] = sA->inducedDipoleP_X;
jInducedDipolePolar[1] = sA->inducedDipoleP_Y;
jInducedDipolePolar[2] = sA->inducedDipoleP_Z;
}
// Include versions of the kernels for N^2 calculations.
#undef USE_OUTPUT_BUFFER_PER_WARP
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.h
View file @ 354f7b67
......@@ -63,11 +63,6 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
unsigned int lasty = 0xFFFFFFFF;
float totalEnergy = 0.0f;
float4 jCoord;
float jDipole[3];
float jQuadrupole[9];
float jInducedDipole[3];
float jInducedDipolePolar[3];
float scalingFactors[LastScalingIndex];
while (pos < end)
......@@ -87,18 +82,18 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
ElectrostaticParticle* psA = &sA[tbx];
unsigned int atomI = x + tgx;
float4 iCoord = atomCoord[atomI];
ElectrostaticParticle localParticle;
loadElectrostaticShared(&localParticle, atomI,
atomCoord, labFrameDipole, labFrameQuadrupole,
inducedDipole, inducedDipolePolar, cAmoebaSim.pDampingFactorAndThole );
float forceSum[3];
float torqueSum[3];
localParticle.force[0] = 0.0f;
localParticle.force[1] = 0.0f;
localParticle.force[2] = 0.0f;
forceSum[0] = 0.0f;
forceSum[1] = 0.0f;
forceSum[2] = 0.0f;
torqueSum[0] = 0.0f;
torqueSum[1] = 0.0f;
torqueSum[2] = 0.0f;
localParticle.torque[0] = 0.0f;
localParticle.torque[1] = 0.0f;
localParticle.torque[2] = 0.0f;
scalingFactors[PScaleIndex] = 1.0f;
scalingFactors[DScaleIndex] = 1.0f;
......@@ -126,19 +121,8 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
float force[3];
float torque[2][3];
// load coords, charge, ...
loadElectrostaticData( &(psA[j]), &jCoord, jDipole, jQuadrupole,
jInducedDipole, jInducedDipolePolar );
float energy;
calculateElectrostaticPairIxn_kernel( iCoord, jCoord,
cAmoebaSim.pDampingFactorAndThole[atomI].x, psA[j].damp,
cAmoebaSim.pDampingFactorAndThole[atomI].y, psA[j].thole,
&(labFrameDipole[3*atomI]), jDipole,
&(labFrameQuadrupole[9*atomI]), jQuadrupole,
&(inducedDipole[3*atomI]), jInducedDipole,
&(inducedDipolePolar[3*atomI]), jInducedDipolePolar,
calculateElectrostaticPairIxn_kernel( localParticle, psA[j],
cAmoebaSim.scalingDistanceCutoff, scalingFactors,
force, torque, &energy
#ifdef AMOEBA_DEBUG
......@@ -150,13 +134,13 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
// add to field at atomI the field due atomJ's charge/dipole/quadrupole
forceSum[0] += mask ? force[0] : 0.0f;
forceSum[1] += mask ? force[1] : 0.0f;
forceSum[2] += mask ? force[2] : 0.0f;
localParticle.force[0] += mask ? force[0] : 0.0f;
localParticle.force[1] += mask ? force[1] : 0.0f;
localParticle.force[2] += mask ? force[2] : 0.0f;
torqueSum[0] += mask ? torque[0][0] : 0.0f;
torqueSum[1] += mask ? torque[0][1] : 0.0f;
torqueSum[2] += mask ? torque[0][2] : 0.0f;
localParticle.torque[0] += mask ? torque[0][0] : 0.0f;
localParticle.torque[1] += mask ? torque[0][1] : 0.0f;
localParticle.torque[2] += mask ? torque[0][2] : 0.0f;
totalEnergy += mask ? 0.5*energy : 0.0f;
}
......@@ -178,11 +162,6 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
unsigned int atomJ = y + j;
// load coords, charge, ...
loadElectrostaticData( &(psA[j]), &jCoord, jDipole, jQuadrupole,
jInducedDipole, jInducedDipolePolar );
// set scale factors
getMaskedDScaleFactor( j, dScaleMask, scalingFactors + DScaleIndex );
......@@ -192,13 +171,7 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
// force
float energy;
calculateElectrostaticPairIxn_kernel( iCoord, jCoord,
cAmoebaSim.pDampingFactorAndThole[atomI].x, psA[j].damp,
cAmoebaSim.pDampingFactorAndThole[atomI].y, psA[j].thole,
&(labFrameDipole[3*atomI]), jDipole,
&(labFrameQuadrupole[9*atomI]), jQuadrupole,
&(inducedDipole[3*atomI]), jInducedDipole,
&(inducedDipolePolar[3*atomI]), jInducedDipolePolar,
calculateElectrostaticPairIxn_kernel( localParticle, psA[j],
cAmoebaSim.scalingDistanceCutoff, scalingFactors,
force, torque, &energy
#ifdef AMOEBA_DEBUG
......@@ -213,13 +186,13 @@ void METHOD_NAME(kCalculateAmoebaCudaElectrostatic, Forces_kernel)(
// add to field at atomI the field due atomJ's charge/dipole/quadrupole
forceSum[0] += mask ? force[0] : 0.0f;
forceSum[1] += mask ? force[1] : 0.0f;
forceSum[2] += mask ? force[2] : 0.0f;
localParticle.force[0] += mask ? force[0] : 0.0f;
localParticle.force[1] += mask ? force[1] : 0.0f;
localParticle.force[2] += mask ? force[2] : 0.0f;
torqueSum[0] += mask ? torque[0][0] : 0.0f;
torqueSum[1] += mask ? torque[0][1] : 0.0f;
torqueSum[2] += mask ? torque[0][2] : 0.0f;
localParticle.torque[0] += mask ? torque[0][0] : 0.0f;
localParticle.torque[1] += mask ? torque[0][1] : 0.0f;
localParticle.torque[2] += mask ? torque[0][2] : 0.0f;
totalEnergy += mask ? 0.5*energy : 0.0f;
......@@ -284,38 +257,38 @@ if( atomI == targetAtom ){
float of;
unsigned int offset = 3*(x + tgx + warp*cAmoebaSim.paddedNumberOfAtoms);
of = outputForce[offset];
of += forceSum[0];
of += localParticle.force[0];
outputForce[offset] = of;
of = outputForce[offset+1];
of += forceSum[1];
of += localParticle.force[1];
outputForce[offset+1] = of;
of = outputForce[offset+2];
of += forceSum[2];
of += localParticle.force[2];
outputForce[offset+2] = of;
of = outputTorque[offset];
of += torqueSum[0];
of += localParticle.torque[0];
outputTorque[offset] = of;
of = outputTorque[offset+1];
of += torqueSum[1];
of += localParticle.torque[1];
outputTorque[offset+1] = of;
of = outputTorque[offset+2];
of += torqueSum[2];
of += localParticle.torque[2];
outputTorque[offset+2] = of;
#else
unsigned int offset = 3*(x + tgx + (x >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms);
outputForce[offset] = forceSum[0];
outputForce[offset+1] = forceSum[1];
outputForce[offset+2] = forceSum[2];
outputForce[offset] = localParticle.force[0];
outputForce[offset+1] = localParticle.force[1];
outputForce[offset+2] = localParticle.force[2];
outputTorque[offset] = torqueSum[0];
outputTorque[offset+1] = torqueSum[1];
outputTorque[offset+2] = torqueSum[2];
outputTorque[offset] = localParticle.torque[0];
outputTorque[offset+1] = localParticle.torque[1];
outputTorque[offset+2] = localParticle.torque[2];
#endif
}
......@@ -333,13 +306,13 @@ if( atomI == targetAtom ){
}
sA[threadIdx.x].force_X = 0.0f;
sA[threadIdx.x].force_Y = 0.0f;
sA[threadIdx.x].force_Z = 0.0f;
sA[threadIdx.x].force[0] = 0.0f;
sA[threadIdx.x].force[1] = 0.0f;
sA[threadIdx.x].force[2] = 0.0f;
sA[threadIdx.x].torque_X = 0.0f;
sA[threadIdx.x].torque_Y = 0.0f;
sA[threadIdx.x].torque_Z = 0.0f;
sA[threadIdx.x].torque[0] = 0.0f;
sA[threadIdx.x].torque[1] = 0.0f;
sA[threadIdx.x].torque[2] = 0.0f;
if (!bExclusionFlag)
{
......@@ -351,19 +324,8 @@ if( atomI == targetAtom ){
unsigned int atomJ = y + tj;
// load coords, charge, ...
loadElectrostaticData( &(psA[tj]), &jCoord, jDipole, jQuadrupole,
jInducedDipole, jInducedDipolePolar );
float energy;
calculateElectrostaticPairIxn_kernel( iCoord, jCoord,
cAmoebaSim.pDampingFactorAndThole[atomI].x, psA[tj].damp,
cAmoebaSim.pDampingFactorAndThole[atomI].y, psA[tj].thole,
&(labFrameDipole[3*atomI]), jDipole,
&(labFrameQuadrupole[9*atomI]), jQuadrupole,
&(inducedDipole[3*atomI]), jInducedDipole,
&(inducedDipolePolar[3*atomI]), jInducedDipolePolar,
calculateElectrostaticPairIxn_kernel( localParticle, psA[tj],
cAmoebaSim.scalingDistanceCutoff, scalingFactors,
force, torque, &energy
#ifdef AMOEBA_DEBUG
......@@ -375,25 +337,25 @@ if( atomI == targetAtom ){
// add force and torque to atom I due atom J
forceSum[0] += mask ? force[0] : 0.0f;
forceSum[1] += mask ? force[1] : 0.0f;
forceSum[2] += mask ? force[2] : 0.0f;
localParticle.force[0] += mask ? force[0] : 0.0f;
localParticle.force[1] += mask ? force[1] : 0.0f;
localParticle.force[2] += mask ? force[2] : 0.0f;
torqueSum[0] += mask ? torque[0][0] : 0.0f;
torqueSum[1] += mask ? torque[0][1] : 0.0f;
torqueSum[2] += mask ? torque[0][2] : 0.0f;
localParticle.torque[0] += mask ? torque[0][0] : 0.0f;
localParticle.torque[1] += mask ? torque[0][1] : 0.0f;
localParticle.torque[2] += mask ? torque[0][2] : 0.0f;
totalEnergy += mask ? energy : 0.0f;
// add force and torque to atom J due atom I
psA[tj].force_X -= mask ? force[0] : 0.0f;
psA[tj].force_Y -= mask ? force[1] : 0.0f;
psA[tj].force_Z -= mask ? force[2] : 0.0f;
psA[tj].force[0] -= mask ? force[0] : 0.0f;
psA[tj].force[1] -= mask ? force[1] : 0.0f;
psA[tj].force[2] -= mask ? force[2] : 0.0f;
psA[tj].torque_X += mask ? torque[1][0] : 0.0f;
psA[tj].torque_Y += mask ? torque[1][1] : 0.0f;
psA[tj].torque_Z += mask ? torque[1][2] : 0.0f;
psA[tj].torque[0] += mask ? torque[1][0] : 0.0f;
psA[tj].torque[1] += mask ? torque[1][1] : 0.0f;
psA[tj].torque[2] += mask ? torque[1][2] : 0.0f;
#ifdef AMOEBA_DEBUG
......@@ -478,11 +440,6 @@ if( atomI == targetAtom || atomJ == targetAtom ){
unsigned int atomJ = y + tj;
// load coords, charge, ...
loadElectrostaticData( &(psA[tj]), &jCoord, jDipole, jQuadrupole,
jInducedDipole, jInducedDipolePolar );
// set scale factors
getMaskedDScaleFactor( tj, dScaleMask, scalingFactors + DScaleIndex );
......@@ -492,13 +449,7 @@ if( atomI == targetAtom || atomJ == targetAtom ){
// force
float energy;
calculateElectrostaticPairIxn_kernel( iCoord, jCoord,
cAmoebaSim.pDampingFactorAndThole[atomI].x, psA[tj].damp,
cAmoebaSim.pDampingFactorAndThole[atomI].y, psA[tj].thole,
&(labFrameDipole[3*atomI]), jDipole,
&(labFrameQuadrupole[9*atomI]), jQuadrupole,
&(inducedDipole[3*atomI]), jInducedDipole,
&(inducedDipolePolar[3*atomI]), jInducedDipolePolar,
calculateElectrostaticPairIxn_kernel( localParticle, psA[tj],
cAmoebaSim.scalingDistanceCutoff, scalingFactors,
force, torque, &energy
#ifdef AMOEBA_DEBUG
......@@ -512,25 +463,25 @@ if( atomI == targetAtom || atomJ == targetAtom ){
// add force and torque to atom I due atom J
forceSum[0] += mask ? force[0] : 0.0f;
forceSum[1] += mask ? force[1] : 0.0f;
forceSum[2] += mask ? force[2] : 0.0f;
localParticle.force[0] += mask ? force[0] : 0.0f;
localParticle.force[1] += mask ? force[1] : 0.0f;
localParticle.force[2] += mask ? force[2] : 0.0f;
torqueSum[0] += mask ? torque[0][0] : 0.0f;
torqueSum[1] += mask ? torque[0][1] : 0.0f;
torqueSum[2] += mask ? torque[0][2] : 0.0f;
localParticle.torque[0] += mask ? torque[0][0] : 0.0f;
localParticle.torque[1] += mask ? torque[0][1] : 0.0f;
localParticle.torque[2] += mask ? torque[0][2] : 0.0f;
totalEnergy += mask ? energy : 0.0f;
// add force and torque to atom J due atom I
psA[tj].force_X -= mask ? force[0] : 0.0f;
psA[tj].force_Y -= mask ? force[1] : 0.0f;
psA[tj].force_Z -= mask ? force[2] : 0.0f;
psA[tj].force[0] -= mask ? force[0] : 0.0f;
psA[tj].force[1] -= mask ? force[1] : 0.0f;
psA[tj].force[2] -= mask ? force[2] : 0.0f;
psA[tj].torque_X += mask ? torque[1][0] : 0.0f;
psA[tj].torque_Y += mask ? torque[1][1] : 0.0f;
psA[tj].torque_Z += mask ? torque[1][2] : 0.0f;
psA[tj].torque[0] += mask ? torque[1][0] : 0.0f;
psA[tj].torque[1] += mask ? torque[1][1] : 0.0f;
psA[tj].torque[2] += mask ? torque[1][2] : 0.0f;
#ifdef AMOEBA_DEBUG
......@@ -642,75 +593,75 @@ if( atomI == targetAtom || atomJ == targetAtom ){
float of;
unsigned int offset = 3*(x + tgx + warp*cAmoebaSim.paddedNumberOfAtoms);
of = outputForce[offset];
of += forceSum[0];
of += localParticle.force[0];
outputForce[offset] = of;
of = outputForce[offset+1];
of += forceSum[1];
of += localParticle.force[1];
outputForce[offset+1] = of;
of = outputForce[offset+2];
of += forceSum[2];
of += localParticle.force[2];
outputForce[offset+2] = of;
of = outputTorque[offset];
of += torqueSum[0];
of += localParticle.torque[0];
outputTorque[offset] = of;
of = outputTorque[offset+1];
of += torqueSum[1];
of += localParticle.torque[1];
outputTorque[offset+1] = of;
of = outputTorque[offset+2];
of += torqueSum[2];
of += localParticle.torque[2];
outputTorque[offset+2] = of;
offset = 3*(y + tgx + warp*cAmoebaSim.paddedNumberOfAtoms);
of = outputForce[offset];
of += sA[threadIdx.x].force_X;
of += sA[threadIdx.x].force[0];
outputForce[offset] = of;
of = outputForce[offset+1];
of += sA[threadIdx.x].force_Y;
of += sA[threadIdx.x].force[1];
outputForce[offset+1] = of;
of = outputForce[offset+2];
of += sA[threadIdx.x].force_Z;
of += sA[threadIdx.x].force[2];
outputForce[offset+2] = of;
of = outputTorque[offset];
of += sA[threadIdx.x].torque_X;
of += sA[threadIdx.x].torque[0];
outputTorque[offset] = of;
of = outputTorque[offset+1];
of += sA[threadIdx.x].torque_Y;
of += sA[threadIdx.x].torque[1];
outputTorque[offset+1] = of;
of = outputTorque[offset+2];
of += sA[threadIdx.x].torque_Z;
of += sA[threadIdx.x].torque[2];
outputTorque[offset+2] = of;
#else
unsigned int offset = 3*(x + tgx + (y >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms);
outputForce[offset] = forceSum[0];
outputForce[offset+1] = forceSum[1];
outputForce[offset+2] = forceSum[2];
outputForce[offset] = localParticle.force[0];
outputForce[offset+1] = localParticle.force[1];
outputForce[offset+2] = localParticle.force[2];
outputTorque[offset] = torqueSum[0];
outputTorque[offset+1] = torqueSum[1];
outputTorque[offset+2] = torqueSum[2];
outputTorque[offset] = localParticle.torque[0];
outputTorque[offset+1] = localParticle.torque[1];
outputTorque[offset+2] = localParticle.torque[2];
offset = 3*(y + tgx + (x >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms);
outputForce[offset] = sA[threadIdx.x].force_X;
outputForce[offset+1] = sA[threadIdx.x].force_Y;
outputForce[offset+2] = sA[threadIdx.x].force_Z;
outputForce[offset] = sA[threadIdx.x].force[0];
outputForce[offset+1] = sA[threadIdx.x].force[1];
outputForce[offset+2] = sA[threadIdx.x].force[2];
outputTorque[offset] = sA[threadIdx.x].torque_X;
outputTorque[offset+1] = sA[threadIdx.x].torque_Y;
outputTorque[offset+2] = sA[threadIdx.x].torque_Z;
outputTorque[offset] = sA[threadIdx.x].torque[0];
outputTorque[offset+1] = sA[threadIdx.x].torque[1];
outputTorque[offset+2] = sA[threadIdx.x].torque[2];
#endif
......
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