diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp new file mode 100644 index 0000000000..6ae35c5204 --- /dev/null +++ b/src/pair_mie_cut.cpp @@ -0,0 +1,743 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Cassiano Aimoli (aimoli@gmail.com) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_mie_cut.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairMIECut::PairMIECut(LAMMPS *lmp) : Pair(lmp) +{ + respa_enable = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairMIECut::~PairMIECut() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(gamR); + memory->destroy(gamA); + memory->destroy(Cmie); + memory->destroy(mie1); + memory->destroy(mie2); + memory->destroy(mie3); + memory->destroy(mie4); + memory->destroy(offset); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairMIECut::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_mie = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + 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_mie = special_mie[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; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fpair = factor_mie*forcemie*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) { + evdwl = (mie3[itype][jtype]*rgamR - mie4[itype][jtype]*rgamA) - + offset[itype][jtype]; + evdwl *= factor_mie; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairMIECut::compute_inner() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie,rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_mie = force->special_lj; + int newton_pair = force->newton_pair; + + inum = listinner->inum; + ilist = listinner->ilist; + numneigh = listinner->numneigh; + firstneigh = listinner->firstneigh; + + 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]; + 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_mie = special_mie[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; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + jtype = type[j]; + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fpair = factor_mie*forcemie*r2inv; + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw); + } + + 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 PairMIECut::compute_middle() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie,rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_mie = force->special_lj; + int newton_pair = force->newton_pair; + + inum = listmiddle->inum; + ilist = listmiddle->ilist; + numneigh = listmiddle->numneigh; + firstneigh = listmiddle->firstneigh; + + 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]; + 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_mie = special_mie[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; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + jtype = type[j]; + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fpair = factor_mie*forcemie*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 PairMIECut::compute_outer(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie,rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_mie = force->special_lj; + int newton_pair = force->newton_pair; + + inum = listouter->inum; + ilist = listouter->ilist; + numneigh = listouter->numneigh; + firstneigh = listouter->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]; + 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_mie = special_mie[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]) { + if (rsq > cut_in_off_sq) { + r2inv = 1.0/rsq; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fpair = factor_mie*forcemie*r2inv; + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + fpair *= rsw*rsw*(3.0 - 2.0*rsw); + } + + 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) { + r2inv = 1.0/rsq; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + evdwl = (mie3[itype][jtype]*rgamR - mie4[itype][jtype]*rgamA) - + offset[itype][jtype]; + evdwl *= factor_mie; + } + + if (vflag) { + if (rsq <= cut_in_off_sq) { + r2inv = 1.0/rsq; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fpair = factor_mie*forcemie*r2inv; + } else if (rsq < cut_in_on_sq) + fpair = factor_mie*forcemie*r2inv; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMIECut::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(gamR,n+1,n+1,"pair:gamR"); + memory->create(gamA,n+1,n+1,"pair:gamA"); + memory->create(Cmie,n+1,n+1,"pair:Cmie"); + memory->create(mie1,n+1,n+1,"pair:mie1"); + memory->create(mie2,n+1,n+1,"pair:mie2"); + memory->create(mie3,n+1,n+1,"pair:mie3"); + memory->create(mie4,n+1,n+1,"pair:mie4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMIECut::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + + cut_global = force->numeric(arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMIECut::coeff(int narg, char **arg) +{ + if (narg < 6 || narg > 7) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(arg[0],atom->ntypes,ilo,ihi); + force->bounds(arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(arg[2]); + double sigma_one = force->numeric(arg[3]); + double gamR_one = force->numeric(arg[4]); + double gamA_one = force->numeric(arg[5]); + + double cut_one = cut_global; + if (narg == 7) cut_one = force->numeric(arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + gamR[i][j] = gamR_one; + gamA[i][j] = gamA_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairMIECut::init_style() +{ + // request regular or rRESPA neighbor lists + + int irequest; + + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + + if (respa == 0) irequest = neighbor->request(this); + else if (respa == 1) { + irequest = neighbor->request(this); + neighbor->requests[irequest]->id = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->respainner = 1; + irequest = neighbor->request(this); + neighbor->requests[irequest]->id = 3; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->respaouter = 1; + } else { + irequest = neighbor->request(this); + neighbor->requests[irequest]->id = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->respainner = 1; + irequest = neighbor->request(this); + neighbor->requests[irequest]->id = 2; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->respamiddle = 1; + irequest = neighbor->request(this); + neighbor->requests[irequest]->id = 3; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->respaouter = 1; + } + + } else irequest = neighbor->request(this); + + // 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; +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use + regular or rRESPA +------------------------------------------------------------------------- */ + +void PairMIECut::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + else if (id == 1) listinner = ptr; + else if (id == 2) listmiddle = ptr; + else if (id == 3) listouter = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMIECut::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + gamR[i][j] = mix_distance(gamR[i][i],gamR[j][j]); + gamA[i][j] = mix_distance(gamA[i][i],gamA[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + gamA[j][i] = gamA[i][j]; + gamR[j][i] = gamR[i][j]; + Cmie[i][j] = (gamR[i][j]/(gamR[i][j]-gamA[i][j]) * + pow((gamR[i][j]/gamA[i][j]), + (gamA[i][j]/(gamR[i][j]-gamA[i][j])))); + mie1[i][j] = Cmie[i][j] * gamR[i][j]* epsilon[i][j] * + pow(sigma[i][j],gamR[i][j]); + mie2[i][j] = Cmie[i][j] * gamA[i][j] * epsilon[i][j] * + pow(sigma[i][j],gamA[i][j]); + mie3[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamR[i][j]); + mie4[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamA[i][j]); + + if (offset_flag) { + double ratio = sigma[i][j] / cut[i][j]; + offset[i][j] = Cmie[i][j] * epsilon[i][j] * + (pow(ratio,gamR[i][j]) - pow(ratio,gamA[i][j])); + } else offset[i][j] = 0.0; + + mie1[j][i] = mie1[i][j]; + mie2[j][i] = mie2[i][j]; + mie3[j][i] = mie3[i][j]; + mie4[j][i] = mie4[i][j]; + offset[j][i] = offset[i][j]; + + // check interior rRESPA cutoff + + if (cut_respa && cut[i][j] < 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 + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double siggamA = pow(sigma[i][j],gamA[i][j]); + double siggamR = pow(sigma[i][j],gamR[i][j]); + double rcgamA = pow(cut[i][j],(gamA[i][j]-3.0)); + double rcgamR = pow(cut[i][j],(gamR[i][j]-3.0)); + etail_ij = Cmie[i][j]*2.0*MY_PI*all[0]*all[1]*epsilon[i][j]* + (siggamR/((gamR[i][j]-3.0)*rcgamR)-siggamA/((gamA[i][j]-3.0)*rcgamA)); + ptail_ij = Cmie[i][j]*2.0*MY_PI*all[0]*all[1]*epsilon[i][j]/3.0* + ((gamR[i][j]/(gamR[i][j]-3.0))*siggamR/rcgamR- + (gamA[i][j]/(gamA[i][j]-3.0))*siggamA/rcgamA); + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMIECut::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&gamR[i][j],sizeof(double),1,fp); + fwrite(&gamA[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMIECut::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&gamR[i][j],sizeof(double),1,fp); + fread(&gamA[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamR[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamA[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMIECut::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMIECut::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +double PairMIECut::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_mie, + double &fforce) +{ + double r2inv,rgamR,rgamA,forcemie,phimie; + + r2inv = 1.0/rsq; + rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); + rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); + forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); + fforce = factor_mie*forcemie*r2inv; + + phimie = (mie3[itype][jtype]*rgamR - mie4[itype][jtype]*rgamA) - + offset[itype][jtype]; + return factor_mie*phimie; +} + +/* ---------------------------------------------------------------------- */ + +void *PairMIECut::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"gamR") == 0) return (void *) gamR; + if (strcmp(str,"gamA") == 0) return (void *) gamA; + return NULL; +} diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h new file mode 100644 index 0000000000..b03d18c8cb --- /dev/null +++ b/src/pair_mie_cut.h @@ -0,0 +1,81 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mie/cut,PairMIECut) + +#else + +#ifndef LMP_PAIR_MIE_CUT_H +#define LMP_PAIR_MIE_CUT_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMIECut : public Pair { + public: + PairMIECut(class LAMMPS *); + virtual ~PairMIECut(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); + + protected: + double cut_global; + double **cut; + double **epsilon,**sigma; + double **gamR,**gamA,**Cmie; + double **mie1,**mie2,**mie3,**mie4,**offset; + double *cut_respa; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/