forked from lijiext/lammps
Merge pull request #378 from timattox/USER-DPD_ssa_update
USER-DPD: performance optimizations to ssa_update() in fix_shardlow
This commit is contained in:
sjplimp
GitHub
commit
cb9d42da08
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@ -61,6 +61,7 @@ using namespace LAMMPS_NS;
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using namespace FixConst;
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#define EPSILON 1.0e-10
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#define EPSILON_SQUARED ((EPSILON) * (EPSILON))
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static const char cite_fix_shardlow[] =
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"fix shardlow command:\n\n"
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@ -197,213 +198,130 @@ void FixShardlow::setup(int vflag)
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}
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/* ----------------------------------------------------------------------
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Perform the stochastic integration and Shardlow update
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Perform the stochastic integration and Shardlow update for constant temperature
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Allow for both per-type and per-atom mass
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NOTE: only implemented for orthogonal boxes, not triclinic
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------------------------------------------------------------------------- */
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void FixShardlow::ssa_update(
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void FixShardlow::ssa_update_dpd(
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int i,
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int *jlist,
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int jlen,
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class RanMars *pRNG
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int jlen
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)
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{
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int j,jj,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz;
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double delvx,delvy,delvz;
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double rsq,r,rinv;
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double dot,wd,wr,randnum,factor_dpd,factor_dpd1;
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double dpx,dpy,dpz;
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double denom, mu_ij;
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class RanMars *pRNG;
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double **x = atom->x;
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double **v = atom->v;
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double *rmass = atom->rmass;
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double *mass = atom->mass;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int newton_pair = force->newton_pair;
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double randPair;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *dpdTheta = atom->dpdTheta;
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double kappa_ij, alpha_ij, theta_ij, gamma_ij, sigma_ij;
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double vxi, vyi, vzi, vxj, vyj, vzj;
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double vx0i, vy0i, vz0i, vx0j, vy0j, vz0j;
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double dot1, dot2, dot3, dot4;
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double mass_i, mass_j;
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double massinv_i, massinv_j;
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double *cut_i, *cut2_i, *sigma_i;
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double theta_i_inv;
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double theta_ij_inv;
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const double boltz_inv = 1.0/force->boltz;
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const double ftm2v = force->ftm2v;
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const double dt = update->dt;
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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const double xtmp = x[i][0];
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const double ytmp = x[i][1];
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const double ztmp = x[i][2];
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// load velocity for i from memory
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vxi = v[i][0];
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vyi = v[i][1];
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vzi = v[i][2];
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double vxi = v[i][0];
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double vyi = v[i][1];
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double vzi = v[i][2];
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itype = type[i];
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int itype = type[i];
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if(pairDPDE){
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cut2_i = pairDPDE->cutsq[itype];
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cut_i = pairDPDE->cut[itype];
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sigma_i = pairDPDE->sigma[itype];
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theta_i_inv = 1.0/dpdTheta[i];
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} else {
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pRNG = pairDPD->random;
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cut2_i = pairDPD->cutsq[itype];
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cut_i = pairDPD->cut[itype];
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sigma_i = pairDPD->sigma[itype];
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theta_ij = pairDPD->temperature; // independent of i,j
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}
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mass_i = (rmass) ? rmass[i] : mass[itype];
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massinv_i = 1.0 / mass_i;
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theta_ij_inv = 1.0/pairDPD->temperature; // independent of i,j
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const double mass_i = (rmass) ? rmass[i] : mass[itype];
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const double massinv_i = 1.0 / mass_i;
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// Loop over Directional Neighbors only
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for (jj = 0; jj < jlen; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtype = type[j];
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for (int jj = 0; jj < jlen; jj++) {
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int j = jlist[jj] & NEIGHMASK;
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int jtype = type[j];
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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double delx = xtmp - x[j][0];
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double dely = ytmp - x[j][1];
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double delz = ztmp - x[j][2];
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double rsq = delx*delx + dely*dely + delz*delz;
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if (rsq < cut2_i[jtype]) {
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r = sqrt(rsq);
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if (r < EPSILON) continue; // r can be 0.0 in DPD systems
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rinv = 1.0/r;
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// NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
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if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) {
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double r = sqrt(rsq);
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double rinv = 1.0/r;
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double delx_rinv = delx*rinv;
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double dely_rinv = dely*rinv;
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double delz_rinv = delz*rinv;
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// Keep a copy of the velocities from previous Shardlow step
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vx0i = vxi;
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vy0i = vyi;
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vz0i = vzi;
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double wr = 1.0 - r/cut_i[jtype];
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double wdt = wr*wr*dt;
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vx0j = vxj = v[j][0];
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vy0j = vyj = v[j][1];
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vz0j = vzj = v[j][2];
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double halfsigma_ij = 0.5*sigma_i[jtype];
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double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
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// Compute the velocity difference between atom i and atom j
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delvx = vx0i - vx0j;
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delvy = vy0i - vy0j;
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delvz = vz0i - vz0j;
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double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian();
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dot = (delx*delvx + dely*delvy + delz*delvz);
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wr = 1.0 - r/cut_i[jtype];
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wd = wr*wr;
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double mass_j = (rmass) ? rmass[j] : mass[jtype];
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double massinv_j = 1.0 / mass_j;
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if(pairDPDE){
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// Compute the current temperature
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theta_ij = 2.0/(theta_i_inv + 1.0/dpdTheta[j]);
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} // else theta_ij = pairDPD->temperature;
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sigma_ij = sigma_i[jtype];
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randnum = pRNG->gaussian();
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double gammaFactor = halfgamma_ij*wdt*ftm2v;
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double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor);
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gamma_ij = sigma_ij*sigma_ij / (2.0*force->boltz*theta_ij);
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randPair = sigma_ij*wr*randnum*dtsqrt;
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double vxj = v[j][0];
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double vyj = v[j][1];
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double vzj = v[j][2];
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factor_dpd = -dt*gamma_ij*wd*dot*rinv;
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factor_dpd += randPair;
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factor_dpd *= 0.5;
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// Compute the initial velocity difference between atom i and atom j
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double delvx = vxi - vxj;
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double delvy = vyi - vyj;
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double delvz = vzi - vzj;
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double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz);
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// Compute momentum change between t and t+dt
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dpx = factor_dpd*delx*rinv;
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dpy = factor_dpd*dely*rinv;
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dpz = factor_dpd*delz*rinv;
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mass_j = (rmass) ? rmass[j] : mass[jtype];
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massinv_j = 1.0 / mass_j;
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double factorA = sigmaRand - gammaFactor*dot_rinv;
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// Update the velocity on i
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vxi += dpx*force->ftm2v*massinv_i;
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vyi += dpy*force->ftm2v*massinv_i;
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vzi += dpz*force->ftm2v*massinv_i;
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vxi += delx_rinv*factorA*massinv_i;
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vyi += dely_rinv*factorA*massinv_i;
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vzi += delz_rinv*factorA*massinv_i;
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if (newton_pair || j < nlocal) {
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// Update the velocity on j
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vxj -= dpx*force->ftm2v*massinv_j;
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vyj -= dpy*force->ftm2v*massinv_j;
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vzj -= dpz*force->ftm2v*massinv_j;
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}
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vxj -= delx_rinv*factorA*massinv_j;
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vyj -= dely_rinv*factorA*massinv_j;
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vzj -= delz_rinv*factorA*massinv_j;
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//ii. Compute the velocity diff
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//ii. Compute the new velocity diff
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delvx = vxi - vxj;
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delvy = vyi - vyj;
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delvz = vzi - vzj;
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dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz;
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dot = delx*delvx + dely*delvy + delz*delvz;
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//iii. Compute dpi again
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mu_ij = massinv_i + massinv_j;
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denom = 1.0 + 0.5*mu_ij*gamma_ij*wd*dt*force->ftm2v;
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factor_dpd = -0.5*dt*gamma_ij*wd*force->ftm2v/denom;
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factor_dpd1 = factor_dpd*(mu_ij*randPair);
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factor_dpd1 += randPair;
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factor_dpd1 *= 0.5;
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// Compute the momentum change between t and t+dt
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dpx = (factor_dpd*dot*rinv/force->ftm2v + factor_dpd1)*delx*rinv;
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dpy = (factor_dpd*dot*rinv/force->ftm2v + factor_dpd1)*dely*rinv;
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dpz = (factor_dpd*dot*rinv/force->ftm2v + factor_dpd1)*delz*rinv;
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// Compute the new momentum change between t and t+dt
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double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor;
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// Update the velocity on i
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vxi += dpx*force->ftm2v*massinv_i;
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vyi += dpy*force->ftm2v*massinv_i;
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vzi += dpz*force->ftm2v*massinv_i;
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vxi += delx_rinv*factorB*massinv_i;
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vyi += dely_rinv*factorB*massinv_i;
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vzi += delz_rinv*factorB*massinv_i;
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if (newton_pair || j < nlocal) {
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// Update the velocity on j
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vxj -= dpx*force->ftm2v*massinv_j;
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vyj -= dpy*force->ftm2v*massinv_j;
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vzj -= dpz*force->ftm2v*massinv_j;
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vxj -= delx_rinv*factorB*massinv_j;
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vyj -= dely_rinv*factorB*massinv_j;
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vzj -= delz_rinv*factorB*massinv_j;
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// Store updated velocity for j
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v[j][0] = vxj;
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v[j][1] = vyj;
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v[j][2] = vzj;
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}
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if(pairDPDE){
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// Compute uCond
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randnum = pRNG->gaussian();
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kappa_ij = pairDPDE->kappa[itype][jtype];
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alpha_ij = sqrt(2.0*force->boltz*kappa_ij);
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randPair = alpha_ij*wr*randnum*dtsqrt;
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factor_dpd = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd*dt;
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factor_dpd += randPair;
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uCond[i] += factor_dpd;
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if (newton_pair || j < nlocal) {
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uCond[j] -= factor_dpd;
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}
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// Compute uMech
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dot1 = vxi*vxi + vyi*vyi + vzi*vzi;
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dot2 = vxj*vxj + vyj*vyj + vzj*vzj;
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dot3 = vx0i*vx0i + vy0i*vy0i + vz0i*vz0i;
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dot4 = vx0j*vx0j + vy0j*vy0j + vz0j*vz0j;
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dot1 = dot1*mass_i;
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dot2 = dot2*mass_j;
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dot3 = dot3*mass_i;
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dot4 = dot4*mass_j;
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factor_dpd = 0.25*(dot1+dot2-dot3-dot4)/force->ftm2v;
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uMech[i] -= factor_dpd;
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if (newton_pair || j < nlocal) {
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uMech[j] -= factor_dpd;
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}
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}
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}
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}
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// store updated velocity for i
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v[i][0] = vxi;
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@ -411,6 +329,170 @@ void FixShardlow::ssa_update(
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v[i][2] = vzi;
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}
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/* ----------------------------------------------------------------------
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Perform the stochastic integration and Shardlow update for constant energy
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Allow for both per-type and per-atom mass
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NOTE: only implemented for orthogonal boxes, not triclinic
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------------------------------------------------------------------------- */
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void FixShardlow::ssa_update_dpde(
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int i,
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int *jlist,
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int jlen
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)
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{
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class RanMars *pRNG;
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double **x = atom->x;
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double **v = atom->v;
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double *rmass = atom->rmass;
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double *mass = atom->mass;
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int *type = atom->type;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *dpdTheta = atom->dpdTheta;
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double *cut_i, *cut2_i, *sigma_i, *kappa_i;
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double theta_ij_inv, theta_i_inv;
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const double boltz2 = 2.0*force->boltz;
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const double boltz_inv = 1.0/force->boltz;
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const double ftm2v = force->ftm2v;
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const double dt = update->dt;
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const double xtmp = x[i][0];
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const double ytmp = x[i][1];
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const double ztmp = x[i][2];
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// load velocity for i from memory
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double vxi = v[i][0];
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double vyi = v[i][1];
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double vzi = v[i][2];
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double uMech_i = uMech[i];
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double uCond_i = uCond[i];
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int itype = type[i];
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pRNG = pairDPDE->random;
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cut2_i = pairDPDE->cutsq[itype];
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cut_i = pairDPDE->cut[itype];
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sigma_i = pairDPDE->sigma[itype];
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kappa_i = pairDPDE->kappa[itype];
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theta_i_inv = 1.0/dpdTheta[i];
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const double mass_i = (rmass) ? rmass[i] : mass[itype];
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const double massinv_i = 1.0 / mass_i;
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const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v;
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// Loop over Directional Neighbors only
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for (int jj = 0; jj < jlen; jj++) {
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int j = jlist[jj] & NEIGHMASK;
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int jtype = type[j];
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double delx = xtmp - x[j][0];
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double dely = ytmp - x[j][1];
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double delz = ztmp - x[j][2];
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double rsq = delx*delx + dely*dely + delz*delz;
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// NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
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if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) {
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double r = sqrt(rsq);
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double rinv = 1.0/r;
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double delx_rinv = delx*rinv;
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double dely_rinv = dely*rinv;
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double delz_rinv = delz*rinv;
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double wr = 1.0 - r/cut_i[jtype];
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double wdt = wr*wr*dt;
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// Compute the current temperature
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double theta_j_inv = 1.0/dpdTheta[j];
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theta_ij_inv = 0.5*(theta_i_inv + theta_j_inv);
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double halfsigma_ij = 0.5*sigma_i[jtype];
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double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
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double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian();
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double mass_j = (rmass) ? rmass[j] : mass[jtype];
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double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v;
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double massinv_j = 1.0 / mass_j;
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// Compute uCond
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double kappa_ij = kappa_i[jtype];
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double alpha_ij = sqrt(boltz2*kappa_ij);
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double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian();
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del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt;
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uCond[j] -= del_uCond;
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uCond_i += del_uCond;
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double gammaFactor = halfgamma_ij*wdt*ftm2v;
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double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor);
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double vxj = v[j][0];
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double vyj = v[j][1];
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double vzj = v[j][2];
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double dot4 = vxj*vxj + vyj*vyj + vzj*vzj;
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double dot3 = vxi*vxi + vyi*vyi + vzi*vzi;
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// Compute the initial velocity difference between atom i and atom j
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double delvx = vxi - vxj;
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double delvy = vyi - vyj;
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double delvz = vzi - vzj;
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double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz);
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// Compute momentum change between t and t+dt
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||||
double factorA = sigmaRand - gammaFactor*dot_rinv;
|
||||
|
||||
// Update the velocity on i
|
||||
vxi += delx_rinv*factorA*massinv_i;
|
||||
vyi += dely_rinv*factorA*massinv_i;
|
||||
vzi += delz_rinv*factorA*massinv_i;
|
||||
|
||||
// Update the velocity on j
|
||||
vxj -= delx_rinv*factorA*massinv_j;
|
||||
vyj -= dely_rinv*factorA*massinv_j;
|
||||
vzj -= delz_rinv*factorA*massinv_j;
|
||||
|
||||
//ii. Compute the new velocity diff
|
||||
delvx = vxi - vxj;
|
||||
delvy = vyi - vyj;
|
||||
delvz = vzi - vzj;
|
||||
dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz;
|
||||
|
||||
// Compute the new momentum change between t and t+dt
|
||||
double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor;
|
||||
|
||||
// Update the velocity on i
|
||||
vxi += delx_rinv*factorB*massinv_i;
|
||||
vyi += dely_rinv*factorB*massinv_i;
|
||||
vzi += delz_rinv*factorB*massinv_i;
|
||||
double partial_uMech = (vxi*vxi + vyi*vyi + vzi*vzi - dot3)*massinv_j;
|
||||
|
||||
// Update the velocity on j
|
||||
vxj -= delx_rinv*factorB*massinv_j;
|
||||
vyj -= dely_rinv*factorB*massinv_j;
|
||||
vzj -= delz_rinv*factorB*massinv_j;
|
||||
partial_uMech += (vxj*vxj + vyj*vyj + vzj*vzj - dot4)*massinv_i;
|
||||
|
||||
// Store updated velocity for j
|
||||
v[j][0] = vxj;
|
||||
v[j][1] = vyj;
|
||||
v[j][2] = vzj;
|
||||
|
||||
// Compute uMech
|
||||
double del_uMech = partial_uMech*mass_ij_div_neg4_ftm2v;
|
||||
uMech_i += del_uMech;
|
||||
uMech[j] += del_uMech;
|
||||
}
|
||||
}
|
||||
// store updated velocity for i
|
||||
v[i][0] = vxi;
|
||||
v[i][1] = vyi;
|
||||
v[i][2] = vzi;
|
||||
// store updated uMech and uCond for i
|
||||
uMech[i] = uMech_i;
|
||||
uCond[i] = uCond_i;
|
||||
}
|
||||
|
||||
void FixShardlow::initial_integrate(int vflag)
|
||||
{
|
||||
|
|
@ -421,7 +503,7 @@ void FixShardlow::initial_integrate(int vflag)
|
|||
int nghost = atom->nghost;
|
||||
|
||||
int airnum;
|
||||
class RanMars *pRNG;
|
||||
const bool useDPDE = (pairDPDE != NULL);
|
||||
|
||||
// NOTE: this logic is specific to orthogonal boxes, not triclinic
|
||||
|
||||
|
|
@ -441,12 +523,6 @@ void FixShardlow::initial_integrate(int vflag)
|
|||
// Allocate memory for v_t0 to hold the initial velocities for the ghosts
|
||||
v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0");
|
||||
|
||||
// Define pointers to access the RNG
|
||||
if(pairDPDE){
|
||||
pRNG = pairDPDE->random;
|
||||
} else {
|
||||
pRNG = pairDPD->random;
|
||||
}
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
|
||||
|
|
@ -459,7 +535,7 @@ void FixShardlow::initial_integrate(int vflag)
|
|||
// Communicate the updated velocities to all nodes
|
||||
comm->forward_comm_fix(this);
|
||||
|
||||
if(pairDPDE){
|
||||
if(useDPDE){
|
||||
// Zero out the ghosts' uCond & uMech to be used as delta accumulators
|
||||
memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost);
|
||||
memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);
|
||||
|
|
@ -471,7 +547,10 @@ void FixShardlow::initial_integrate(int vflag)
|
|||
i = ilist[ii];
|
||||
int start = (airnum < 2) ? 0 : list->ndxAIR_ssa[i][airnum - 2];
|
||||
int len = list->ndxAIR_ssa[i][airnum - 1] - start;
|
||||
if (len > 0) ssa_update(i, &(list->firstneigh[i][start]), len, pRNG);
|
||||
if (len > 0) {
|
||||
if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len);
|
||||
else ssa_update_dpd(i, &(list->firstneigh[i][start]), len);
|
||||
}
|
||||
}
|
||||
|
||||
// Communicate the ghost deltas to the atom owners
|
||||
|
|
|
|||
|
|
@ -64,8 +64,8 @@ class FixShardlow : public Fix {
|
|||
double dtsqrt; // = sqrt(update->dt);
|
||||
|
||||
int coord2ssaAIR(double *); // map atom coord to an AIR number
|
||||
void ssa_update(int, int *, int, class RanMars *);
|
||||
|
||||
void ssa_update_dpd(int, int *, int); // Constant Temperature
|
||||
void ssa_update_dpde(int, int *, int); // Constant Energy
|
||||
|
||||
};
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue