351 lines
9.1 KiB
C++
351 lines
9.1 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Ray Shan (Sandia, tnshan@sandia.gov)
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------------------------------------------------------------------------- */
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#include "fix_reaxff_bonds.h"
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#include "atom.h"
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#include "error.h"
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#include "force.h"
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#include "memory.h"
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#include "neigh_list.h"
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#include "update.h"
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#include "pair_reaxff.h"
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#include "reaxff_api.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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using namespace ReaxFF;
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/* ---------------------------------------------------------------------- */
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FixReaxFFBonds::FixReaxFFBonds(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 5) error->all(FLERR,"Illegal fix reaxff/bonds command");
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MPI_Comm_rank(world,&me);
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MPI_Comm_size(world,&nprocs);
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ntypes = atom->ntypes;
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nmax = atom->nmax;
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compressed = 0;
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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if (nevery <= 0) error->all(FLERR,"Illegal fix reaxff/bonds command");
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if (me == 0) {
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if (platform::has_compress_extension(arg[4])) {
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compressed = 1;
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fp = platform::compressed_write(arg[4]);
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if (!fp) error->one(FLERR,"Cannot open compressed file");
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} else fp = fopen(arg[4],"w");
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if (!fp) error->one(FLERR,fmt::format("Cannot open fix reaxff/bonds file {}: "
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"{}",arg[4],utils::getsyserror()));
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}
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if (atom->tag_consecutive() == 0)
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error->all(FLERR,"Atom IDs must be consecutive for fix reaxff bonds");
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abo = nullptr;
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neighid = nullptr;
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numneigh = nullptr;
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allocate();
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}
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/* ---------------------------------------------------------------------- */
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FixReaxFFBonds::~FixReaxFFBonds()
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{
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MPI_Comm_rank(world,&me);
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destroy();
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if (me == 0) fclose(fp);
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}
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/* ---------------------------------------------------------------------- */
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int FixReaxFFBonds::setmask()
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{
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int mask = 0;
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mask |= END_OF_STEP;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::setup(int /*vflag*/)
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{
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end_of_step();
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::init()
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{
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reaxff = (PairReaxFF *) force->pair_match("^reax..",0);
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if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
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"pair_style reaxff, reaxff/kk, or reaxff/omp");
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::end_of_step()
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{
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Output_ReaxFF_Bonds();
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if (me == 0) fflush(fp);
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::Output_ReaxFF_Bonds()
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{
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int i, j;
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int nbuf, nbuf_local;
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int nlocal_max, numbonds, numbonds_max;
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double *buf;
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int nlocal = atom->nlocal;
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int nlocal_tot = static_cast<int> (atom->natoms);
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if (atom->nmax > nmax) {
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destroy();
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nmax = atom->nmax;
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allocate();
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}
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for (i = 0; i < nmax; i++) {
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numneigh[i] = 0;
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for (j = 0; j < MAXREAXBOND; j++) {
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neighid[i][j] = 0;
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abo[i][j] = 0.0;
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}
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}
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numbonds = FindBond();
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// allocate a temporary buffer for the snapshot info
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MPI_Allreduce(&numbonds,&numbonds_max,1,MPI_INT,MPI_MAX,world);
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MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world);
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nbuf = 1+(numbonds_max*2+10)*nlocal_max;
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memory->create(buf,nbuf,"reaxff/bonds:buf");
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for (i = 0; i < nbuf; i ++) buf[i] = 0.0;
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// Pass information to buffer
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PassBuffer(buf, nbuf_local);
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// Receive information from buffer for output
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RecvBuffer(buf, nbuf, nbuf_local, nlocal_tot, numbonds_max);
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memory->destroy(buf);
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}
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/* ---------------------------------------------------------------------- */
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int FixReaxFFBonds::FindBond()
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{
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int *ilist, i, ii, inum;
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int j, pj, nj;
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tagint jtag;
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double bo_tmp,bo_cut;
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inum = reaxff->list->inum;
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ilist = reaxff->list->ilist;
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bond_data *bo_ij;
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bo_cut = reaxff->api->control->bg_cut;
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tagint *tag = atom->tag;
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int numbonds = 0;
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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nj = 0;
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for (pj = Start_Index(i, reaxff->api->lists); pj < End_Index(i, reaxff->api->lists); ++pj) {
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bo_ij = &(reaxff->api->lists->select.bond_list[pj]);
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j = bo_ij->nbr;
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jtag = tag[j];
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bo_tmp = bo_ij->bo_data.BO;
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if (bo_tmp > bo_cut) {
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neighid[i][nj] = jtag;
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abo[i][nj] = bo_tmp;
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nj ++;
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}
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}
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numneigh[i] = nj;
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if (nj > numbonds) numbonds = nj;
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}
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return numbonds;
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::PassBuffer(double *buf, int &nbuf_local)
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{
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int i, j, k, numbonds;
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int nlocal = atom->nlocal;
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j = 2;
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buf[0] = nlocal;
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for (i = 0; i < nlocal; i++) {
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buf[j-1] = atom->tag[i];
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buf[j+0] = atom->type[i];
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buf[j+1] = reaxff->api->workspace->total_bond_order[i];
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buf[j+2] = reaxff->api->workspace->nlp[i];
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buf[j+3] = atom->q[i];
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buf[j+4] = numneigh[i];
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numbonds = nint(buf[j+4]);
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for (k = 5; k < 5+numbonds; k++) {
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buf[j+k] = neighid[i][k-5];
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}
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j += (5+numbonds);
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if (atom->molecule == nullptr) buf[j] = 0.0;
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else buf[j] = atom->molecule[i];
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j ++;
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for (k = 0; k < numbonds; k++) {
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buf[j+k] = abo[i][k];
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}
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j += (1+numbonds);
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}
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nbuf_local = j - 1;
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
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int natoms, int maxnum)
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{
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int i, j, k, itype;
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int inode, nlocal_tmp, numbonds;
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tagint itag,jtag;
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int nlocal = atom->nlocal;
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bigint ntimestep = update->ntimestep;
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double sbotmp, nlptmp, avqtmp, abotmp;
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double cutof3 = reaxff->api->control->bg_cut;
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MPI_Request irequest, irequest2;
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if (me == 0) {
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fprintf(fp,"# Timestep " BIGINT_FORMAT " \n",ntimestep);
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fprintf(fp,"# \n");
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fprintf(fp,"# Number of particles %d \n",natoms);
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fprintf(fp,"# \n");
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fprintf(fp,"# Max number of bonds per atom %d with "
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"coarse bond order cutoff %5.3f \n",maxnum,cutof3);
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fprintf(fp,"# Particle connection table and bond orders \n");
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fprintf(fp,"# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q \n");
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}
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j = 2;
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if (me == 0) {
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for (inode = 0; inode < nprocs; inode ++) {
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if (inode == 0) {
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nlocal_tmp = nlocal;
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} else {
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MPI_Irecv(&buf[0],nbuf,MPI_DOUBLE,inode,0,world,&irequest);
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MPI_Wait(&irequest,MPI_STATUS_IGNORE);
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nlocal_tmp = nint(buf[0]);
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}
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j = 2;
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for (i = 0; i < nlocal_tmp; i ++) {
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itag = static_cast<tagint> (buf[j-1]);
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itype = nint(buf[j+0]);
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sbotmp = buf[j+1];
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nlptmp = buf[j+2];
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avqtmp = buf[j+3];
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numbonds = nint(buf[j+4]);
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fprintf(fp," " TAGINT_FORMAT " %d %d",itag,itype,numbonds);
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for (k = 5; k < 5+numbonds; k++) {
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jtag = static_cast<tagint> (buf[j+k]);
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fprintf(fp," " TAGINT_FORMAT,jtag);
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}
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j += (5+numbonds);
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fprintf(fp," " TAGINT_FORMAT,static_cast<tagint> (buf[j]));
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j ++;
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for (k = 0; k < numbonds; k++) {
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abotmp = buf[j+k];
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fprintf(fp,"%14.3f",abotmp);
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}
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j += (1+numbonds);
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fprintf(fp,"%14.3f%14.3f%14.3f\n",sbotmp,nlptmp,avqtmp);
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}
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}
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} else {
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MPI_Isend(&buf[0],nbuf_local,MPI_DOUBLE,0,0,world,&irequest2);
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MPI_Wait(&irequest2,MPI_STATUS_IGNORE);
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}
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if (me ==0) fprintf(fp,"# \n");
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}
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/* ---------------------------------------------------------------------- */
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int FixReaxFFBonds::nint(const double &r)
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{
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int i = 0;
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if (r>0.0) i = static_cast<int>(r+0.5);
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else if (r<0.0) i = static_cast<int>(r-0.5);
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return i;
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::destroy()
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{
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memory->destroy(abo);
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memory->destroy(neighid);
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memory->destroy(numneigh);
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxFFBonds::allocate()
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{
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memory->create(abo,nmax,MAXREAXBOND,"reaxff/bonds:abo");
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memory->create(neighid,nmax,MAXREAXBOND,"reaxff/bonds:neighid");
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memory->create(numneigh,nmax,"reaxff/bonds:numneigh");
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}
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/* ---------------------------------------------------------------------- */
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double FixReaxFFBonds::memory_usage()
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{
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double bytes;
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bytes = 3.0*nmax*sizeof(double);
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bytes += (double)nmax*sizeof(int);
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bytes += (double)1.0*nmax*MAXREAXBOND*sizeof(double);
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bytes += (double)1.0*nmax*MAXREAXBOND*sizeof(int);
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return bytes;
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}
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