Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F120263812
pair_lj_cut_kokkos_light.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Jul 3, 02:20
Size
22 KB
Mime Type
text/x-c
Expires
Sat, Jul 5, 02:20 (1 d, 11 h)
Engine
blob
Format
Raw Data
Handle
27163874
Attached To
rLAMMPS lammps
pair_lj_cut_kokkos_light.cpp
View Options
/* ----------------------------------------------------------------------
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: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_lj_cut_kokkos_light.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"
#include "kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
PairLJCutKokkosLight::PairLJCutKokkosLight(LAMMPS *lmp) : Pair(lmp)
{
respa_enable = 1;
writedata = 1;
atomKK = (AtomKokkos *) atom;
execution_space = Device;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
cutsq = NULL;
}
/* ---------------------------------------------------------------------- */
PairLJCutKokkosLight::~PairLJCutKokkosLight()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
}
}
/* ---------------------------------------------------------------------- */
void PairLJCutKokkosLight::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
Kokkos::View<const double*[3]> x = atomKK->k_x.d_view;;
Kokkos::View<double*[3],Kokkos::MemoryTraits<Kokkos::Atomic> > f = atomKK->k_f.d_view;;
Kokkos::View<const int*> type = atomKK->k_type.d_view;
int nlocal = atom->nlocal;
double special_lj[4];
special_lj[0] = force->special_lj[0]; special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2]; special_lj[3] = force->special_lj[3];
int newton_pair = force->newton_pair;
NeighListKokkos<Kokkos::DefaultExecutionSpace> kk_list = *((NeighListKokkos<Kokkos::DefaultExecutionSpace>* )list);
const int inum = kk_list.inum;
Kokkos::View<const int*> ilist = kk_list.d_ilist;
Kokkos::View<const int*> numneigh = kk_list.d_numneigh;
copymode = 1;
// loop over neighbors of my atoms
Kokkos::parallel_for( inum, KOKKOS_LAMBDA(const int& ii) {
const int i = ilist(ii);
const double xtmp = x(i,0);
const double ytmp = x(i,0);
const double ztmp = x(i,0);
const int itype = type(i);
const AtomNeighborsConst jlist = kk_list.get_neighbors_const(i);
const int jnum = numneigh(i);
double fx = 0.0;
double fy = 0.0;
double fz = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = jlist(jj);
const double factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
const double delx = xtmp - x(j,0);
const double dely = ytmp - x(j,1);
const double delz = ztmp - x(j,2);
const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type(j);
if (rsq < cut2(itype,jtype)) {
const double r2inv = 1.0/rsq;
const double r6inv = r2inv*r2inv*r2inv;
const double forcelj = r6inv * (lj1(itype,jtype)*r6inv - lj2(itype,jtype));
const double fpair = factor_lj*forcelj*r2inv;
fx += delx*fpair;
fy += dely*fpair;
fz += delz*fpair;
if (newton_pair || j < nlocal) {
f(j,0) -= delx*fpair;
f(j,1) -= dely*fpair;
f(j,2) -= delz*fpair;
}
if (eflag) {
double evdwl = r6inv*(lj3(itype,jtype)*r6inv-lj4(itype,jtype)) -
offset(itype,jtype);
evdwl *= factor_lj;
if (vflag_either || eflag_atom) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
}
}
}
f(i,0) += fx;
f(i,1) += fy;
f(i,2) += fz;
});
copymode = 0;
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
/* ---------------------------------------------------------------------- */
void PairLJCutKokkosLight::compute_inner()
{
/*int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj,rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = 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_lj = special_lj[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;
r6inv = r2inv*r2inv*r2inv;
jtype = type[j];
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*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 PairLJCutKokkosLight::compute_middle()
{
/*int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj,rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = 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_lj = special_lj[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;
r6inv = r2inv*r2inv*r2inv;
jtype = type[j];
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = 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 PairLJCutKokkosLight::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,r6inv,forcelj,factor_lj,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_lj = 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_lj = special_lj[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;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = 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);
}
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;
r6inv = r2inv*r2inv*r2inv;
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
evdwl *= factor_lj;
}
if (vflag) {
if (rsq <= cut_in_off_sq) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*r2inv;
} else if (rsq < cut_in_on_sq)
fpair = factor_lj*forcelj*r2inv;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
}
}
}*/
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::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");
cut = Kokkos::View<double**>("pair:cut",n+1,n+1);
cut2 = Kokkos::View<double**>("pair:cut2",n+1,n+1);
epsilon = Kokkos::View<double**>("pair:epsilon",n+1,n+1);
sigma = Kokkos::View<double**>("pair:sigma",n+1,n+1);
lj1 = Kokkos::View<double**>("pair:lj1",n+1,n+1);
lj2 = Kokkos::View<double**>("pair:lj2",n+1,n+1);
lj3 = Kokkos::View<double**>("pair:lj3",n+1,n+1);
lj4 = Kokkos::View<double**>("pair:lj4",n+1,n+1);
offset = Kokkos::View<double**>("pair:offset",n+1,n+1);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
cut_global = force->numeric(FLERR,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 PairLJCutKokkosLight::coeff(int narg, char **arg)
{
if (narg < 4 || narg > 5)
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(FLERR,arg[2]);
double sigma_one = force->numeric(FLERR,arg[3]);
double cut_one = cut_global;
if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
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;
cut(i,j) = cut_one;
cut2(i,j) = cut_one*cut_one;
cut2(j,i) = cut_one*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 PairLJCutKokkosLight::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,instance_me);
else if (respa == 1) {
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respainner = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 3;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respaouter = 1;
} else {
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respainner = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 2;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respamiddle = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 3;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respaouter = 1;
}
} else irequest = neighbor->request(this,instance_me);
// 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->requests[irequest]->
kokkos_host = 0;
neighbor->requests[irequest]->
kokkos_device = 1;
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full_cluster = 0;
}
/* ----------------------------------------------------------------------
neighbor callback to inform pair style of neighbor list to use
regular or rRESPA
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::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 PairLJCutKokkosLight::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));
cut(i,j) = mix_distance(cut(i,i),cut(j,j));
}
lj1(i,j) = 48.0 * epsilon(i,j) * pow(sigma(i,j),12.0);
lj2(i,j) = 24.0 * epsilon(i,j) * pow(sigma(i,j),6.0);
lj3(i,j) = 4.0 * epsilon(i,j) * pow(sigma(i,j),12.0);
lj4(i,j) = 4.0 * epsilon(i,j) * pow(sigma(i,j),6.0);
if (offset_flag) {
double ratio = sigma(i,j) / cut(i,j);
offset(i,j) = 4.0 * epsilon(i,j) * (pow(ratio,12.0) - pow(ratio,6.0));
} else offset(i,j) = 0.0;
lj1(j,i) = lj1(i,j);
lj2(j,i) = lj2(i,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 && 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 sig2 = sigma(i,j)*sigma(i,j);
double sig6 = sig2*sig2*sig2;
double rc3 = cut(i,j)*cut(i,j)*cut(i,j);
double rc6 = rc3*rc3;
double rc9 = rc3*rc6;
etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon(i,j) *
sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon(i,j) *
sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
}
return cut(i,j);
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::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(&cut(i,j),sizeof(double),1,fp);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::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(&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(&cut(i,j),1,MPI_DOUBLE,0,world);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::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 PairLJCutKokkosLight::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);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g %g\n",i,epsilon(i,i),sigma(i,i));
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairLJCutKokkosLight::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon(i,j),sigma(i,j),cut(i,j));
}
/* ---------------------------------------------------------------------- */
double PairLJCutKokkosLight::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
double r2inv,r6inv,forcelj,philj;
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1(itype,jtype)*r6inv - lj2(itype,jtype));
fforce = factor_lj*forcelj*r2inv;
philj = r6inv*(lj3(itype,jtype)*r6inv-lj4(itype,jtype)) -
offset(itype,jtype);
return factor_lj*philj;
}
/* ---------------------------------------------------------------------- */
void *PairLJCutKokkosLight::extract(const char *str, int &dim)
{
dim = 2;
if (strcmp(str,"epsilon") == 0) return (void *) epsilon.ptr_on_device();
if (strcmp(str,"sigma") == 0) return (void *) sigma.ptr_on_device();
return NULL;
}
Event Timeline
Log In to Comment