diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt index 2d6b325fed..9e25560071 100644 --- a/doc/src/pair_class2.txt +++ b/doc/src/pair_class2.txt @@ -155,7 +155,7 @@ All of the lj/class2 pair styles write their information to "binary restart files"_restart.html, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. -Only the {lj/class2} pair style support the use of the +Only the {lj/class2} and {lj/class2/coul/long} pair styles support the use of the {inner}, {middle}, and {outer} keywords of the "run_style respa"_run_style.html command, meaning the pairwise forces can be partitioned by distance at different levels of the rRESPA hierarchy. diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 85fe0152e2..c92c7b78f1 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -20,8 +20,12 @@ #include "comm.h" #include "force.h" #include "kspace.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" #include "neighbor.h" #include "neigh_list.h" +#include "neigh_request.h" #include "math_const.h" #include "memory.h" #include "error.h" @@ -42,6 +46,7 @@ using namespace MathConst; PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; + respa_enable = 1; writedata = 1; ftable = NULL; } @@ -196,6 +201,377 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLong::compute_inner() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_inner; + ilist = list->ilist_inner; + numneigh = list->numneigh_inner; + firstneigh = list->firstneigh_inner; + + double cut_out_on = cut_respa[0]; + double cut_out_off = cut_respa[1]; + + double cut_out_diff = cut_out_off - cut_out_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq) { + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLong::compute_middle() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_middle; + ilist = list->ilist_middle; + numneigh = list->numneigh_middle; + firstneigh = list->firstneigh_middle; + + double cut_in_off = cut_respa[0]; + double cut_in_on = cut_respa[1]; + double cut_out_on = cut_respa[2]; + double cut_out_off = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_out_diff = cut_out_off - cut_out_on; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + fpair *= rsw*rsw*(3.0 - 2.0*rsw); + } + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLong::compute_outer(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double cut_in_off = cut_respa[2]; + double cut_in_on = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); + if (rsq > cut_in_off_sq) { + if (rsq < cut_in_on_sq) { + rsw = (r - cut_in_off)/cut_in_diff; + forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw); + if (factor_coul < 1.0) + forcecoul -= + (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw); + } else { + forcecoul += prefactor; + if (factor_coul < 1.0) + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + forcelj *= rsw*rsw*(3.0 - 2.0*rsw); + } + } else forcelj = 0.0; + + fpair = (forcecoul + forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + ecoul = prefactor*erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + ecoul -= (1.0-factor_coul)*prefactor; + } + } + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (vflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + table = vtable[itable] + fraction*dvtable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq <= cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else if (rsq <= cut_in_on_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } +} + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -289,10 +665,33 @@ void PairLJClass2CoulLong::init_style() if (!atom->q_flag) error->all(FLERR, "Pair style lj/class2/coul/long requires atom attribute q"); - - neighbor->request(this,instance_me); + + // request regular or rRESPA neighbor list + + int irequest; + int respa = 0; + + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } + + irequest = neighbor->request(this,instance_me); + + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; cut_coulsq = cut_coul * cut_coul; + + // set rRESPA cutoffs + + if (strstr(update->integrate_style,"respa") && + ((Respa *) update->integrate)->level_inner >= 0) + cut_respa = ((Respa *) update->integrate)->cutoff; + else cut_respa = NULL; // insure use of KSpace long-range solver, set g_ewald @@ -301,7 +700,7 @@ void PairLJClass2CoulLong::init_style() g_ewald = force->kspace->g_ewald; // setup force tables - if (ncoultablebits) init_tables(cut_coul,NULL); + if (ncoultablebits) init_tables(cut_coul,cut_respa); } /* ---------------------------------------------------------------------- @@ -341,6 +740,11 @@ double PairLJClass2CoulLong::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; + + // check interior rRESPA cutoff + + if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) + error->all(FLERR,"Pair cutoff < Respa interior cutoff"); // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 202aaaaa43..50d7092541 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -40,6 +40,10 @@ class PairLJClass2CoulLong : public Pair { void write_data(FILE *); void write_data_all(FILE *); double single(int, int, int, int, double, double, double, double &); + + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); void *extract(const char *, int &); protected: @@ -49,6 +53,7 @@ class PairLJClass2CoulLong : public Pair { double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; double g_ewald; + double *cut_respa; virtual void allocate(); }; @@ -78,4 +83,9 @@ E: Pair style requires a KSpace style No kspace style is defined. +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + */