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6ceedb62be6ae26e07b7e389453894bb2894fe30
lammps/src/REAXFF/pair_reaxc.cpp
Axel Kohlmeyer 6ceedb62be rename USER-REAXC to REAXFF
2021-06-29 19:37:55 -04:00

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// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, 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: Hasan Metin Aktulga, Purdue University
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
Per-atom energy/virial added by Ray Shan (Sandia)
Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by
Ray Shan (Sandia)
Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia)
------------------------------------------------------------------------- */
#include "pair_reaxc.h"
#include "atom.h"
#include "citeme.h"
#include "comm.h"
#include "error.h"
#include "fix.h"
#include "fix_reaxc.h"
#include "force.h"
#include "memory.h"
#include "modify.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
#include <strings.h> // for strcasecmp()
#include "reaxc_defs.h"
#include "reaxc_types.h"
#include "reaxc_allocate.h"
#include "reaxc_control.h"
#include "reaxc_ffield.h"
#include "reaxc_forces.h"
#include "reaxc_init_md.h"
#include "reaxc_io_tools.h"
#include "reaxc_list.h"
#include "reaxc_lookup.h"
#include "reaxc_reset_tools.h"
#include "reaxc_vector.h"
using namespace LAMMPS_NS;
static const char cite_pair_reax_c[] =
"pair reax/c command:\n\n"
"@Article{Aktulga12,\n"
" author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n"
" title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n"
" journal = {Parallel Computing},\n"
" year = 2012,\n"
" volume = 38,\n"
" pages = {245--259}\n"
"}\n\n";
/* ---------------------------------------------------------------------- */
PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
{
if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c);
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;
centroidstressflag = CENTROID_NOTAVAIL;
ghostneigh = 1;
fix_id = new char[24];
snprintf(fix_id,24,"REAXC_%d",instance_me);
system = (reax_system *)
memory->smalloc(sizeof(reax_system),"reax:system");
memset(system,0,sizeof(reax_system));
control = (control_params *)
memory->smalloc(sizeof(control_params),"reax:control");
memset(control,0,sizeof(control_params));
data = (simulation_data *)
memory->smalloc(sizeof(simulation_data),"reax:data");
workspace = (storage *)
memory->smalloc(sizeof(storage),"reax:storage");
lists = (reax_list *)
memory->smalloc(LIST_N * sizeof(reax_list),"reax:lists");
memset(lists,0,LIST_N * sizeof(reax_list));
out_control = (output_controls *)
memory->smalloc(sizeof(output_controls),"reax:out_control");
memset(out_control,0,sizeof(output_controls));
mpi_data = (mpi_datatypes *)
memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");
control->me = system->my_rank = comm->me;
system->my_coords[0] = 0;
system->my_coords[1] = 0;
system->my_coords[2] = 0;
system->num_nbrs = 0;
system->n = 0; // my atoms
system->N = 0; // mine + ghosts
system->bigN = 0; // all atoms in the system
system->local_cap = 0;
system->total_cap = 0;
system->gcell_cap = 0;
system->bndry_cuts.ghost_nonb = 0;
system->bndry_cuts.ghost_hbond = 0;
system->bndry_cuts.ghost_bond = 0;
system->bndry_cuts.ghost_cutoff = 0;
system->my_atoms = nullptr;
system->pair_ptr = this;
system->error_ptr = error;
control->error_ptr = error;
system->omp_active = 0;
fix_reax = nullptr;
tmpid = nullptr;
tmpbo = nullptr;
nextra = 14;
pvector = new double[nextra];
setup_flag = 0;
fixspecies_flag = 0;
nmax = 0;
}
/* ---------------------------------------------------------------------- */
PairReaxC::~PairReaxC()
{
if (copymode) return;
if (fix_reax) modify->delete_fix(fix_id);
delete[] fix_id;
if (setup_flag) {
Close_Output_Files( system, control, out_control, mpi_data );
// deallocate reax data-structures
if (control->tabulate ) Deallocate_Lookup_Tables( system);
if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS );
Delete_List( lists+BONDS );
Delete_List( lists+THREE_BODIES );
Delete_List( lists+FAR_NBRS );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
}
memory->destroy( system );
memory->destroy( control );
memory->destroy( data );
memory->destroy( workspace );
memory->destroy( lists );
memory->destroy( out_control );
memory->destroy( mpi_data );
// deallocate interface storage
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cutghost);
delete [] chi;
delete [] eta;
delete [] gamma;
}
memory->destroy(tmpid);
memory->destroy(tmpbo);
delete [] pvector;
}
/* ---------------------------------------------------------------------- */
void PairReaxC::allocate( )
{
allocated = 1;
int n = atom->ntypes;
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(cutghost,n+1,n+1,"pair:cutghost");
map = new int[n+1];
chi = new double[n+1];
eta = new double[n+1];
gamma = new double[n+1];
}
/* ---------------------------------------------------------------------- */
void PairReaxC::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
// read name of control file or use default controls
if (strcmp(arg[0],"NULL") == 0) {
strcpy( control->sim_name, "simulate" );
control->ensemble = 0;
out_control->energy_update_freq = 0;
control->tabulate = 0;
control->reneighbor = 1;
control->vlist_cut = control->nonb_cut;
control->bond_cut = 5.;
control->hbond_cut = 7.50;
control->thb_cut = 0.001;
control->thb_cutsq = 0.00001;
control->bg_cut = 0.3;
// Initialize for when omp style included
control->nthreads = 1;
out_control->write_steps = 0;
out_control->traj_method = 0;
strcpy( out_control->traj_title, "default_title" );
out_control->atom_info = 0;
out_control->bond_info = 0;
out_control->angle_info = 0;
} else Read_Control_File(arg[0], control, out_control);
// default values
qeqflag = 1;
control->lgflag = 0;
control->enobondsflag = 1;
system->mincap = REAX_MIN_CAP;
system->minhbonds = REAX_MIN_HBONDS;
system->safezone = REAX_SAFE_ZONE;
system->saferzone = REAX_SAFER_ZONE;
// process optional keywords
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"checkqeq") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
if (strcmp(arg[iarg+1],"yes") == 0) qeqflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) qeqflag = 0;
else error->all(FLERR,"Illegal pair_style reax/c command");
iarg += 2;
} else if (strcmp(arg[iarg],"enobonds") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
if (strcmp(arg[iarg+1],"yes") == 0) control->enobondsflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) control->enobondsflag = 0;
else error->all(FLERR,"Illegal pair_style reax/c command");
iarg += 2;
} else if (strcmp(arg[iarg],"lgvdw") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
if (strcmp(arg[iarg+1],"yes") == 0) control->lgflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) control->lgflag = 0;
else error->all(FLERR,"Illegal pair_style reax/c command");
iarg += 2;
} else if (strcmp(arg[iarg],"safezone") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
system->safezone = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (system->safezone < 0.0)
error->all(FLERR,"Illegal pair_style reax/c safezone command");
system->saferzone = system->safezone*1.2 + 0.2;
iarg += 2;
} else if (strcmp(arg[iarg],"mincap") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
system->mincap = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (system->mincap < 0)
error->all(FLERR,"Illegal pair_style reax/c mincap command");
iarg += 2;
} else if (strcmp(arg[iarg],"minhbonds") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
system->minhbonds = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (system->minhbonds < 0)
error->all(FLERR,"Illegal pair_style reax/c minhbonds command");
iarg += 2;
} else error->all(FLERR,"Illegal pair_style reax/c command");
}
// LAMMPS is responsible for generating nbrs
control->reneighbor = 1;
}
/* ---------------------------------------------------------------------- */
void PairReaxC::coeff( int nargs, char **args )
{
if (!allocated) allocate();
if (nargs != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
// insure I,J args are * *
if (strcmp(args[0],"*") != 0 || strcmp(args[1],"*") != 0)
error->all(FLERR,"Incorrect args for pair coefficients");
// read ffield file
char *file = args[2];
FILE *fp;
fp = utils::open_potential(file,lmp,nullptr);
if (fp != nullptr)
Read_Force_Field(fp, &(system->reax_param), control);
else {
char str[128];
snprintf(str,128,"Cannot open ReaxFF potential file %s",file);
error->all(FLERR,str);
}
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if "NULL"
int itmp = 0;
int nreax_types = system->reax_param.num_atom_types;
for (int i = 3; i < nargs; i++) {
if (strcmp(args[i],"NULL") == 0) {
map[i-2] = -1;
itmp ++;
continue;
}
}
int n = atom->ntypes;
// pair_coeff element map
for (int i = 3; i < nargs; i++)
for (int j = 0; j < nreax_types; j++)
if (strcasecmp(args[i],system->reax_param.sbp[j].name) == 0) {
map[i-2] = j;
itmp ++;
}
// error check
if (itmp != n)
error->all(FLERR,"Non-existent ReaxFF type");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
// set setflag i,j for type pairs where both are mapped to elements
int count = 0;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
if (map[i] >= 0 && map[j] >= 0) {
setflag[i][j] = 1;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ---------------------------------------------------------------------- */
void PairReaxC::init_style( )
{
if (!atom->q_flag)
error->all(FLERR,"Pair style reax/c requires atom attribute q");
// firstwarn = 1;
bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1)
|| (modify->find_fix_by_style("^qeq/shielded") != -1));
if (!have_qeq && qeqflag == 1)
error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded");
system->n = atom->nlocal; // my atoms
system->N = atom->nlocal + atom->nghost; // mine + ghosts
system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
system->wsize = comm->nprocs;
system->big_box.V = 0;
system->big_box.box_norms[0] = 0;
system->big_box.box_norms[1] = 0;
system->big_box.box_norms[2] = 0;
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style reax/c requires atom IDs");
if (force->newton_pair == 0)
error->all(FLERR,"Pair style reax/c requires newton pair on");
if ((atom->map_tag_max > 99999999) && (comm->me == 0))
error->warning(FLERR,"Some Atom-IDs are too large. Pair style reax/c "
"native output files may get misformatted or corrupted");
// because system->bigN is an int, we cannot have more atoms than MAXSMALLINT
if (atom->natoms > MAXSMALLINT)
error->all(FLERR,"Too many atoms for pair style reax/c");
// need a half neighbor list w/ Newton off and ghost neighbors
// built whenever re-neighboring occurs
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
"increased neighbor list skin.");
for (int i = 0; i < LIST_N; ++i)
if (lists[i].allocated != 1)
lists[i].allocated = 0;
if (fix_reax == nullptr) {
char **fixarg = new char*[3];
fixarg[0] = (char *) fix_id;
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "REAXC";
modify->add_fix(3,fixarg);
delete [] fixarg;
fix_reax = (FixReaxC *) modify->fix[modify->nfix-1];
}
}
/* ---------------------------------------------------------------------- */
void PairReaxC::setup( )
{
int oldN;
int mincap = system->mincap;
double safezone = system->safezone;
system->n = atom->nlocal; // my atoms
system->N = atom->nlocal + atom->nghost; // mine + ghosts
oldN = system->N;
system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
if (setup_flag == 0) {
setup_flag = 1;
int *num_bonds = fix_reax->num_bonds;
int *num_hbonds = fix_reax->num_hbonds;
control->vlist_cut = neighbor->cutneighmax;
// determine the local and total capacity
system->local_cap = MAX( (int)(system->n * safezone), mincap );
system->total_cap = MAX( (int)(system->N * safezone), mincap );
// initialize my data structures
PreAllocate_Space( system, control, workspace );
write_reax_atoms();
int num_nbrs = estimate_reax_lists();
if (num_nbrs < 0)
error->all(FLERR,"Too many neighbors for pair style reax/c");
if (!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
lists+FAR_NBRS))
error->all(FLERR,"Pair reax/c problem in far neighbor list");
(lists+FAR_NBRS)->error_ptr=error;
write_reax_lists();
Initialize( system, control, data, workspace, &lists, out_control,
mpi_data, world );
for (int k = 0; k < system->N; ++k) {
num_bonds[k] = system->my_atoms[k].num_bonds;
num_hbonds[k] = system->my_atoms[k].num_hbonds;
}
} else {
// fill in reax datastructures
write_reax_atoms();
// reset the bond list info for new atoms
for (int k = oldN; k < system->N; ++k)
Set_End_Index( k, Start_Index( k, lists+BONDS ), lists+BONDS );
// check if I need to shrink/extend my data-structs
ReAllocate( system, control, data, workspace, &lists );
}
bigint local_ngroup = list->inum;
MPI_Allreduce( &local_ngroup, &ngroup, 1, MPI_LMP_BIGINT, MPI_SUM, world );
}
/* ---------------------------------------------------------------------- */
double PairReaxC::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
cutghost[i][j] = cutghost[j][i] = cutmax;
return cutmax;
}
/* ---------------------------------------------------------------------- */
void PairReaxC::compute(int eflag, int vflag)
{
double evdwl,ecoul;
double t_start, t_end;
// communicate num_bonds once every reneighboring
// 2 num arrays stored by fix, grab ptr to them
if (neighbor->ago == 0) comm->forward_comm_fix(fix_reax);
int *num_bonds = fix_reax->num_bonds;
int *num_hbonds = fix_reax->num_hbonds;
evdwl = ecoul = 0.0;
ev_init(eflag,vflag);
if (vflag_global) control->virial = 1;
else control->virial = 0;
system->n = atom->nlocal; // my atoms
system->N = atom->nlocal + atom->nghost; // mine + ghosts
system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
system->big_box.V = 0;
system->big_box.box_norms[0] = 0;
system->big_box.box_norms[1] = 0;
system->big_box.box_norms[2] = 0;
if (comm->me == 0 ) t_start = MPI_Wtime();
// setup data structures
setup();
Reset( system, control, data, workspace, &lists );
workspace->realloc.num_far = write_reax_lists();
// timing for filling in the reax lists
if (comm->me == 0) {
t_end = MPI_Wtime();
data->timing.nbrs = t_end - t_start;
}
// forces
Compute_Forces(system,control,data,workspace,&lists,out_control,mpi_data);
read_reax_forces(vflag);
for (int k = 0; k < system->N; ++k) {
num_bonds[k] = system->my_atoms[k].num_bonds;
num_hbonds[k] = system->my_atoms[k].num_hbonds;
}
// energies and pressure
if (eflag_global) {
evdwl += data->my_en.e_bond;
evdwl += data->my_en.e_ov;
evdwl += data->my_en.e_un;
evdwl += data->my_en.e_lp;
evdwl += data->my_en.e_ang;
evdwl += data->my_en.e_pen;
evdwl += data->my_en.e_coa;
evdwl += data->my_en.e_hb;
evdwl += data->my_en.e_tor;
evdwl += data->my_en.e_con;
evdwl += data->my_en.e_vdW;
ecoul += data->my_en.e_ele;
ecoul += data->my_en.e_pol;
// eng_vdwl += evdwl;
// eng_coul += ecoul;
// Store the different parts of the energy
// in a list for output by compute pair command
pvector[0] = data->my_en.e_bond;
pvector[1] = data->my_en.e_ov + data->my_en.e_un;
pvector[2] = data->my_en.e_lp;
pvector[3] = 0.0;
pvector[4] = data->my_en.e_ang;
pvector[5] = data->my_en.e_pen;
pvector[6] = data->my_en.e_coa;
pvector[7] = data->my_en.e_hb;
pvector[8] = data->my_en.e_tor;
pvector[9] = data->my_en.e_con;
pvector[10] = data->my_en.e_vdW;
pvector[11] = data->my_en.e_ele;
pvector[12] = 0.0;
pvector[13] = data->my_en.e_pol;
}
if (vflag_fdotr) virial_fdotr_compute();
// Set internal timestep counter to that of LAMMPS
data->step = update->ntimestep;
Output_Results( system, control, data, &lists, out_control, mpi_data );
// populate tmpid and tmpbo arrays for fix reax/c/species
int i, j;
if (fixspecies_flag) {
if (system->N > nmax) {
memory->destroy(tmpid);
memory->destroy(tmpbo);
nmax = system->N;
memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid");
memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
}
for (i = 0; i < system->N; i ++)
for (j = 0; j < MAXSPECBOND; j ++) {
tmpbo[i][j] = 0.0;
tmpid[i][j] = 0;
}
FindBond();
}
}
/* ---------------------------------------------------------------------- */
void PairReaxC::write_reax_atoms()
{
int *num_bonds = fix_reax->num_bonds;
int *num_hbonds = fix_reax->num_hbonds;
if (system->N > system->total_cap)
error->all(FLERR,"Too many ghost atoms");
for (int i = 0; i < system->N; ++i) {
system->my_atoms[i].orig_id = atom->tag[i];
system->my_atoms[i].type = map[atom->type[i]];
system->my_atoms[i].x[0] = atom->x[i][0];
system->my_atoms[i].x[1] = atom->x[i][1];
system->my_atoms[i].x[2] = atom->x[i][2];
system->my_atoms[i].q = atom->q[i];
system->my_atoms[i].num_bonds = num_bonds[i];
system->my_atoms[i].num_hbonds = num_hbonds[i];
}
}
/* ---------------------------------------------------------------------- */
void PairReaxC::get_distance( rvec xj, rvec xi, double *d_sqr, rvec *dvec )
{
(*dvec)[0] = xj[0] - xi[0];
(*dvec)[1] = xj[1] - xi[1];
(*dvec)[2] = xj[2] - xi[2];
*d_sqr = SQR((*dvec)[0]) + SQR((*dvec)[1]) + SQR((*dvec)[2]);
}
/* ---------------------------------------------------------------------- */
void PairReaxC::set_far_nbr( far_neighbor_data *fdest,
int j, double d, rvec dvec )
{
fdest->nbr = j;
fdest->d = d;
rvec_Copy( fdest->dvec, dvec );
ivec_MakeZero( fdest->rel_box );
}
/* ---------------------------------------------------------------------- */
int PairReaxC::estimate_reax_lists()
{
int itr_i, itr_j, i, j;
int num_nbrs, num_marked;
int *ilist, *jlist, *numneigh, **firstneigh, *marked;
double d_sqr;
rvec dvec;
double **x;
int mincap = system->mincap;
double safezone = system->safezone;
x = atom->x;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
num_nbrs = 0;
num_marked = 0;
marked = (int*) calloc( system->N, sizeof(int) );
int numall = list->inum + list->gnum;
for (itr_i = 0; itr_i < numall; ++itr_i) {
i = ilist[itr_i];
marked[i] = 1;
++num_marked;
jlist = firstneigh[i];
for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) {
j = jlist[itr_j];
j &= NEIGHMASK;
get_distance( x[j], x[i], &d_sqr, &dvec );
if (d_sqr <= SQR(control->nonb_cut))
++num_nbrs;
}
}
free( marked );
return static_cast<int> (MAX(num_nbrs*safezone, mincap*REAX_MIN_NBRS));
}
/* ---------------------------------------------------------------------- */
int PairReaxC::write_reax_lists()
{
int itr_i, itr_j, i, j;
int num_nbrs;
int *ilist, *jlist, *numneigh, **firstneigh;
double d_sqr, cutoff_sqr;
rvec dvec;
double *dist, **x;
reax_list *far_nbrs;
far_neighbor_data *far_list;
x = atom->x;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
far_nbrs = lists + FAR_NBRS;
far_list = far_nbrs->select.far_nbr_list;
num_nbrs = 0;
int inum = list->inum;
dist = (double*) calloc( system->N, sizeof(double) );
int numall = list->inum + list->gnum;
for (itr_i = 0; itr_i < numall; ++itr_i) {
i = ilist[itr_i];
jlist = firstneigh[i];
Set_Start_Index( i, num_nbrs, far_nbrs );
if (i < inum)
cutoff_sqr = control->nonb_cut*control->nonb_cut;
else
cutoff_sqr = control->bond_cut*control->bond_cut;
for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) {
j = jlist[itr_j];
j &= NEIGHMASK;
get_distance( x[j], x[i], &d_sqr, &dvec );
if (d_sqr <= (cutoff_sqr)) {
dist[j] = sqrt( d_sqr );
set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
++num_nbrs;
}
}
Set_End_Index( i, num_nbrs, far_nbrs );
}
free( dist );
return num_nbrs;
}
/* ---------------------------------------------------------------------- */
void PairReaxC::read_reax_forces(int /*vflag*/)
{
for (int i = 0; i < system->N; ++i) {
system->my_atoms[i].f[0] = workspace->f[i][0];
system->my_atoms[i].f[1] = workspace->f[i][1];
system->my_atoms[i].f[2] = workspace->f[i][2];
atom->f[i][0] += -workspace->f[i][0];
atom->f[i][1] += -workspace->f[i][1];
atom->f[i][2] += -workspace->f[i][2];
}
}
/* ---------------------------------------------------------------------- */
void *PairReaxC::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str,"chi") == 0 && chi) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) chi[i] = system->reax_param.sbp[map[i]].chi;
else chi[i] = 0.0;
return (void *) chi;
}
if (strcmp(str,"eta") == 0 && eta) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) eta[i] = system->reax_param.sbp[map[i]].eta;
else eta[i] = 0.0;
return (void *) eta;
}
if (strcmp(str,"gamma") == 0 && gamma) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) gamma[i] = system->reax_param.sbp[map[i]].gamma;
else gamma[i] = 0.0;
return (void *) gamma;
}
return nullptr;
}
/* ---------------------------------------------------------------------- */
double PairReaxC::memory_usage()
{
double bytes = 0.0;
// From pair_reax_c
bytes += (double)1.0 * system->N * sizeof(int);
bytes += (double)1.0 * system->N * sizeof(double);
// From reaxc_allocate: BO
bytes += (double)1.0 * system->total_cap * sizeof(reax_atom);
bytes += (double)19.0 * system->total_cap * sizeof(double);
bytes += (double)3.0 * system->total_cap * sizeof(int);
// From reaxc_lists
bytes += (double)2.0 * lists->n * sizeof(int);
bytes += (double)lists->num_intrs * sizeof(three_body_interaction_data);
bytes += (double)lists->num_intrs * sizeof(bond_data);
bytes += (double)lists->num_intrs * sizeof(dbond_data);
bytes += (double)lists->num_intrs * sizeof(dDelta_data);
bytes += (double)lists->num_intrs * sizeof(far_neighbor_data);
bytes += (double)lists->num_intrs * sizeof(hbond_data);
if (fixspecies_flag)
bytes += (double)2 * nmax * MAXSPECBOND * sizeof(double);
return bytes;
}
/* ---------------------------------------------------------------------- */
void PairReaxC::FindBond()
{
int i, j, pj, nj;
double bo_tmp, bo_cut;
bond_data *bo_ij;
bo_cut = 0.10;
for (i = 0; i < system->n; i++) {
nj = 0;
for (pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj) {
bo_ij = &( lists->select.bond_list[pj] );
j = bo_ij->nbr;
if (j < i) continue;
bo_tmp = bo_ij->bo_data.BO;
if (bo_tmp >= bo_cut) {
tmpid[i][nj] = j;
tmpbo[i][nj] = bo_tmp;
nj ++;
if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in reaxc_defs.h");
}
}
}
}
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