noseHooverIntegrator.cc

/**
 * Perform the first part of integration: velocity step.
 */
KERNEL void integrateNoseHooverMiddlePart1(int numAtoms, int numPairs, int paddedNumAtoms, GLOBAL mixed4* RESTRICT velm, GLOBAL const mm_long* RESTRICT force,
        GLOBAL const mixed2* RESTRICT dt, GLOBAL const int* RESTRICT atomList, GLOBAL const int2* RESTRICT pairList) {
    mixed fscale = dt[0].y/(mixed) 0x100000000;
    int index = GLOBAL_ID;
    while (index < numAtoms) {
        int atom = atomList[index];
        mixed4 velocity = velm[atom];
        if (velocity.w != 0.0) {
            velocity.x += fscale*force[atom]*velocity.w;
            velocity.y += fscale*force[atom+paddedNumAtoms]*velocity.w;
            velocity.z += fscale*force[atom+paddedNumAtoms*2]*velocity.w;
            velm[atom] = velocity;
        }
        index += GLOBAL_SIZE;
    }
    index = GLOBAL_ID;
    while (index < numPairs){
        int atom1 = pairList[index].x;
        int atom2 = pairList[index].y;
        mixed4 v1 = velm[atom1];
        mixed4 v2 = velm[atom2];
        mixed m1 = v1.w == 0.0f ? 0.0f : 1.0f / v1.w;
        mixed m2 = v2.w == 0.0f ? 0.0f : 1.0f / v2.w;
        mixed mass1fract = m1 / (m1 + m2);
        mixed mass2fract = m2 / (m1 + m2);
        mixed invRedMass = (m1 * m2 != 0.0f) ? (m1 + m2)/(m1 * m2) : 0.0f;
        mixed invTotMass = (m1 + m2 != 0.0f) ? 1.0f /(m1 + m2) : 0.0f;
        mixed3 comVel;
        comVel.x= v1.x*mass1fract + v2.x*mass2fract;
        comVel.y= v1.y*mass1fract + v2.y*mass2fract;
        comVel.z= v1.z*mass1fract + v2.z*mass2fract;
        mixed3 relVel;
        relVel.x= v2.x - v1.x;
        relVel.y= v2.y - v1.y;
        relVel.z= v2.z - v1.z;

        mixed3 comFrc;
        mixed F1x = fscale*force[atom1];
        mixed F1y = fscale*force[atom1+paddedNumAtoms];
        mixed F1z = fscale*force[atom1+paddedNumAtoms*2];
        mixed F2x = fscale*force[atom2];
        mixed F2y = fscale*force[atom2+paddedNumAtoms];
        mixed F2z = fscale*force[atom2+paddedNumAtoms*2];
        comFrc.x = F1x + F2x;
        comFrc.y = F1y + F2y;
        comFrc.z = F1z + F2z;
        mixed3 relFrc;
        relFrc.x = mass1fract*F2x - mass2fract*F1x;
        relFrc.y = mass1fract*F2y - mass2fract*F1y;
        relFrc.z = mass1fract*F2z - mass2fract*F1z;
        comVel.x += comFrc.x * invTotMass;
        comVel.y += comFrc.y * invTotMass;
        comVel.z += comFrc.z * invTotMass;
        relVel.x += relFrc.x * invRedMass;
        relVel.y += relFrc.y * invRedMass;
        relVel.z += relFrc.z * invRedMass;
        if (v1.w != 0.0f) {
            v1.x = comVel.x - relVel.x*mass2fract;
            v1.y = comVel.y - relVel.y*mass2fract;
            v1.z = comVel.z - relVel.z*mass2fract;
            velm[atom1] = v1;
        }
        if (v2.w != 0.0f) {
            v2.x = comVel.x + relVel.x*mass1fract;
            v2.y = comVel.y + relVel.y*mass1fract;
            v2.z = comVel.z + relVel.z*mass1fract;
            velm[atom2] = v2;
        }
        index += GLOBAL_SIZE;
     }
}

/**
 * Perform the second part of integration: position half step
 */
KERNEL void integrateNoseHooverMiddlePart2(int numAtoms, GLOBAL mixed4* RESTRICT velm, GLOBAL mixed4* RESTRICT posDelta,
        GLOBAL mixed4* RESTRICT oldDelta, GLOBAL const mixed2* RESTRICT dt) {
    mixed halfdt = 0.5f*dt[0].y;
    int index = GLOBAL_ID;
    while (index < numAtoms) {
        mixed4 velocity = velm[index];
        if (velocity.w != 0.0) {
            mixed4 delta = make_mixed4(halfdt*velocity.x, halfdt*velocity.y, halfdt*velocity.z, 0);
            posDelta[index] = delta;
            oldDelta[index] = delta;
        }
        index += GLOBAL_SIZE;
    }
}

/**
 * Perform the third part of integration: another position half step
 */
KERNEL void integrateNoseHooverMiddlePart3(int numAtoms, GLOBAL mixed4* RESTRICT velm, GLOBAL mixed4* RESTRICT posDelta,
        GLOBAL mixed4* RESTRICT oldDelta, GLOBAL const mixed2* RESTRICT dt) {
    mixed halfdt = 0.5f*dt[0].y;
    int index = GLOBAL_ID;
    while (index < numAtoms) {
        mixed4 velocity = velm[index];
        if (velocity.w != 0.0) {
            mixed4 delta = make_mixed4(halfdt*velocity.x, halfdt*velocity.y, halfdt*velocity.z, 0);
            posDelta[index] += delta;
            oldDelta[index] += delta;
        }
        index += GLOBAL_SIZE;
    }
}

/**
 * Perform the fourth part of integration: apply constraint forces to velocities, then record
 * the constrained positions.
 */
KERNEL void integrateNoseHooverMiddlePart4(int numAtoms, GLOBAL real4* RESTRICT posq, GLOBAL mixed4* RESTRICT velm,
         GLOBAL mixed4* RESTRICT posDelta, GLOBAL mixed4* RESTRICT oldDelta, GLOBAL const mixed2* RESTRICT dt
#ifdef USE_MIXED_PRECISION
        , GLOBAL real4* RESTRICT posqCorrection
#endif
        ) {
    mixed invDt = 1/dt[0].y;
    for (int index = GLOBAL_ID; index < numAtoms; index += GLOBAL_SIZE) {
        mixed4 velocity = velm[index];
        if (velocity.w != 0.0) {
            mixed4 delta = posDelta[index];
            velocity.x += (delta.x-oldDelta[index].x)*invDt;
            velocity.y += (delta.y-oldDelta[index].y)*invDt;
            velocity.z += (delta.z-oldDelta[index].z)*invDt;
            velm[index] = velocity;
#ifdef USE_MIXED_PRECISION
            real4 pos1 = posq[index];
            real4 pos2 = posqCorrection[index];
            mixed4 pos = make_mixed4(pos1.x+(mixed)pos2.x, pos1.y+(mixed)pos2.y, pos1.z+(mixed)pos2.z, pos1.w);
#else
            real4 pos = posq[index];
#endif
            pos.x += delta.x;
            pos.y += delta.y;
            pos.z += delta.z;
#ifdef USE_MIXED_PRECISION
            posq[index] = make_real4((real) pos.x, (real) pos.y, (real) pos.z, (real) pos.w);
            posqCorrection[index] = make_real4(pos.x-(real) pos.x, pos.y-(real) pos.y, pos.z-(real) pos.z, 0);
#else
            posq[index] = pos;
#endif
        }
    }
}

KERNEL void integrateNoseHooverHardWall(int numPairs, GLOBAL const float* RESTRICT maxPairDistance, 
                                        GLOBAL mixed2* RESTRICT dt, GLOBAL real4* RESTRICT posq,
                                        GLOBAL mixed4* RESTRICT velm, GLOBAL const int2* RESTRICT pairList,
                                        GLOBAL const float* RESTRICT pairTemperature
#ifdef USE_MIXED_PRECISION
                                        ,GLOBAL real4* RESTRICT posqCorrection
#endif
    ){

    mixed dtPos = dt[0].y;
    mixed maxDelta = (mixed) maxPairDistance[0];
    if (maxDelta > 0){
        int index = GLOBAL_ID;
        while(index < numPairs) {

            const mixed hardWallScale = sqrt( ((mixed) pairTemperature[index]) * ((mixed) BOLTZ));
            int atom1 = pairList[index].x;
            int atom2 = pairList[index].y;
#ifdef USE_MIXED_PRECISION
            real4 posv1 = posq[atom1];
            real4 posc1 = posqCorrection[atom1];
            mixed4 pos1 = make_mixed4(posv1.x+(mixed)posc1.x, posv1.y+(mixed)posc1.y, posv1.z+(mixed)posc1.z, posv1.w);
            real4 posv2 = posq[atom2];
            real4 posc2 = posqCorrection[atom2];
            mixed4 pos2 = make_mixed4(posv2.x+(mixed)posc2.x, posv2.y+(mixed)posc2.y, posv2.z+(mixed)posc2.z, posv2.w);
#else
            real4 pos1 = posq[atom1];
            real4 pos2 = posq[atom2];
#endif
            mixed3 delta = make_mixed3(pos1.x - pos2.x, pos1.y - pos2.y, pos1.z - pos2.z);
            mixed r = sqrt(delta.x*delta.x + delta.y*delta.y + delta.z*delta.z);
            mixed rInv = 1/r;
            if (rInv*maxDelta < 1.0) {
                // The constraint has been violated, so make the inter-particle distance "bounce"
                // off the hard wall.
                mixed3 bondDir = make_mixed3(delta.x * rInv, delta.y * rInv, delta.z * rInv);
                mixed3 vel1 = make_mixed3(velm[atom1].x, velm[atom1].y, velm[atom1].z);
                mixed3 vel2 = make_mixed3(velm[atom2].x, velm[atom2].y, velm[atom2].z);
                mixed m1 = velm[atom1].w != 0.0 ? 1.0/velm[atom1].w : 0.0;
                mixed m2 = velm[atom2].w != 0.0 ? 1.0/velm[atom2].w : 0.0;
                mixed invTotMass = (m1 + m2 != 0.0) ? 1.0 /(m1 + m2) : 0.0;
                mixed deltaR = r-maxDelta;
                mixed deltaT = dtPos;
                mixed dt = dtPos;

                mixed dotvr1 = vel1.x*bondDir.x + vel1.y*bondDir.y + vel1.z*bondDir.z;
                mixed3 vb1 = make_mixed3(bondDir.x*dotvr1, bondDir.y*dotvr1, bondDir.z*dotvr1);
                mixed3 vp1 = make_mixed3(vel1.x-vb1.x, vel1.y-vb1.y, vel1.z-vb1.z);
                if (m2 == 0) {
                    // The parent particle is massless, so move only the Drude particle.

                    if (dotvr1 != 0.0)
                        deltaT = deltaR/fabs(dotvr1);
                    if (deltaT > dtPos)
                        deltaT = dtPos;
                    dotvr1 = -dotvr1*hardWallScale/(fabs(dotvr1)*sqrt(m1));
                    mixed dr = -deltaR + deltaT*dotvr1;
                    pos1.x += bondDir.x*dr;
                    pos1.y += bondDir.y*dr;
                    pos1.z += bondDir.z*dr;
                    velm[atom1] = make_mixed4(vp1.x + bondDir.x*dotvr1, vp1.y + bondDir.y*dotvr1, vp1.z + bondDir.z*dotvr1, velm[atom1].w);
#ifdef USE_MIXED_PRECISION
                    posq[atom1] = make_real4((real) pos1.x, (real) pos1.y, (real) pos1.z, (real) pos1.w);
                    posqCorrection[atom1] = make_real4(pos1.x-(real) pos1.x, pos1.y-(real) pos1.y, pos1.z-(real) pos1.z, 0);
#else
                    posq[atom1] = pos1;
#endif
                }
                else {
                    // Move both particles.
                    mixed dotvr2 = vel2.x*bondDir.x + vel2.y*bondDir.y + vel2.z*bondDir.z;
                    mixed3 vb2 = make_mixed3(bondDir.x*dotvr2, bondDir.y*dotvr2, bondDir.z*dotvr2);
                    mixed3 vp2 = make_mixed3(vel2.x-vb2.x, vel2.y-vb2.y, vel2.z-vb2.z);
                    mixed vbCMass = (m1*dotvr1 + m2*dotvr2)*invTotMass;
                    dotvr1 -= vbCMass;
                    dotvr2 -= vbCMass;
                    if (dotvr1 != dotvr2)
                        deltaT = deltaR/fabs(dotvr1-dotvr2);
                    if (deltaT > dt)
                        deltaT = dt;
                    mixed vBond = hardWallScale/sqrt(m1);
                    dotvr1 = -dotvr1*vBond*m2*invTotMass/fabs(dotvr1);
                    dotvr2 = -dotvr2*vBond*m1*invTotMass/fabs(dotvr2);
                    mixed dr1 = -deltaR*m2*invTotMass + deltaT*dotvr1;
                    mixed dr2 = deltaR*m1*invTotMass + deltaT*dotvr2;
                    dotvr1 += vbCMass;
                    dotvr2 += vbCMass;
                    pos1.x += bondDir.x*dr1;
                    pos1.y += bondDir.y*dr1;
                    pos1.z += bondDir.z*dr1;
                    pos2.x += bondDir.x*dr2;
                    pos2.y += bondDir.y*dr2;
                    pos2.z += bondDir.z*dr2;
                    velm[atom1] = make_mixed4(vp1.x + bondDir.x*dotvr1, vp1.y + bondDir.y*dotvr1, vp1.z + bondDir.z*dotvr1, velm[atom1].w);
                    velm[atom2] = make_mixed4(vp2.x + bondDir.x*dotvr2, vp2.y + bondDir.y*dotvr2, vp2.z + bondDir.z*dotvr2, velm[atom2].w);
#ifdef USE_MIXED_PRECISION
                    posq[atom1] = make_real4((real) pos1.x, (real) pos1.y, (real) pos1.z, (real) pos1.w);
                    posq[atom2] = make_real4((real) pos2.x, (real) pos2.y, (real) pos2.z, (real) pos2.w);
                    posqCorrection[atom1] = make_real4(pos1.x-(real) pos1.x, pos1.y-(real) pos1.y, pos1.z-(real) pos1.z, 0);
                    posqCorrection[atom2] = make_real4(pos2.x-(real) pos2.x, pos2.y-(real) pos2.y, pos2.z-(real) pos2.z, 0);
#else
                    posq[atom1] = pos1;
                    posq[atom2] = pos2;
#endif
                }
            }
            index += GLOBAL_SIZE;
        }
    }
}