simplification by deriving pair style sw/mod/omp from sw/omp instead of sw/mod
This commit is contained in:
Axel Kohlmeyer
@ -16,205 +16,72 @@
|
||||
|
||||
#include "pair_sw_mod_omp.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "memory.h"
|
||||
#include "neigh_list.h"
|
||||
#include "suffix.h"
|
||||
#include "math_const.h"
|
||||
|
||||
#include <cmath>
|
||||
|
||||
#include "omp_compat.h"
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace MathConst;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairSWMODOMP::PairSWMODOMP(LAMMPS *lmp) :
|
||||
PairSWMOD(lmp), ThrOMP(lmp, THR_PAIR)
|
||||
void PairSWMODOMP::threebody(Param *paramij, Param *paramik, Param *paramijk,
|
||||
double rsq1, double rsq2,
|
||||
double *delr1, double *delr2,
|
||||
double *fj, double *fk, int eflag, double &eng)
|
||||
{
|
||||
suffix_flag |= Suffix::OMP;
|
||||
respa_enable = 0;
|
||||
}
|
||||
double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
|
||||
double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
|
||||
double rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2;
|
||||
double facang,facang12,csfacang,csfac1,csfac2,factor;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
r1 = sqrt(rsq1);
|
||||
rinvsq1 = 1.0/rsq1;
|
||||
rainv1 = 1.0/(r1 - paramij->cut);
|
||||
gsrainv1 = paramij->sigma_gamma * rainv1;
|
||||
gsrainvsq1 = gsrainv1*rainv1/r1;
|
||||
expgsrainv1 = exp(gsrainv1);
|
||||
|
||||
void PairSWMODOMP::compute(int eflag, int vflag)
|
||||
{
|
||||
ev_init(eflag,vflag);
|
||||
r2 = sqrt(rsq2);
|
||||
rinvsq2 = 1.0/rsq2;
|
||||
rainv2 = 1.0/(r2 - paramik->cut);
|
||||
gsrainv2 = paramik->sigma_gamma * rainv2;
|
||||
gsrainvsq2 = gsrainv2*rainv2/r2;
|
||||
expgsrainv2 = exp(gsrainv2);
|
||||
|
||||
const int nall = atom->nlocal + atom->nghost;
|
||||
const int nthreads = comm->nthreads;
|
||||
const int inum = list->inum;
|
||||
|
||||
#if defined(_OPENMP)
|
||||
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
|
||||
#endif
|
||||
{
|
||||
int ifrom, ito, tid;
|
||||
|
||||
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
|
||||
ThrData *thr = fix->get_thr(tid);
|
||||
thr->timer(Timer::START);
|
||||
ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
|
||||
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
eval<1,1>(ifrom, ito, thr);
|
||||
} else {
|
||||
eval<1,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else eval<0,0>(ifrom, ito, thr);
|
||||
|
||||
thr->timer(Timer::PAIR);
|
||||
reduce_thr(this, eflag, vflag, thr);
|
||||
} // end of omp parallel region
|
||||
}
|
||||
|
||||
template <int EVFLAG, int EFLAG>
|
||||
void PairSWMODOMP::eval(int iifrom, int iito, ThrData * const thr)
|
||||
{
|
||||
int i,j,k,ii,jj,kk,jnum,jnumm1,maxshort_thr;
|
||||
tagint itag,jtag;
|
||||
int itype,jtype,ktype,ijparam,ikparam,ijkparam;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
|
||||
double rsq,rsq1,rsq2;
|
||||
double delr1[3],delr2[3],fj[3],fk[3];
|
||||
int *ilist,*jlist,*numneigh,**firstneigh,*neighshort_thr;
|
||||
|
||||
evdwl = 0.0;
|
||||
|
||||
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
|
||||
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
|
||||
const tagint * _noalias const tag = atom->tag;
|
||||
const int * _noalias const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
maxshort_thr = maxshort;
|
||||
memory->create(neighshort_thr,maxshort_thr,"pair_thr:neighshort_thr");
|
||||
|
||||
double fxtmp,fytmp,fztmp;
|
||||
|
||||
// loop over full neighbor list of my atoms
|
||||
|
||||
for (ii = iifrom; ii < iito; ++ii) {
|
||||
|
||||
i = ilist[ii];
|
||||
itag = tag[i];
|
||||
itype = map[type[i]];
|
||||
xtmp = x[i].x;
|
||||
ytmp = x[i].y;
|
||||
ztmp = x[i].z;
|
||||
fxtmp = fytmp = fztmp = 0.0;
|
||||
|
||||
// two-body interactions, skip half of them
|
||||
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
int numshort = 0;
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
|
||||
delx = xtmp - x[j].x;
|
||||
dely = ytmp - x[j].y;
|
||||
delz = ztmp - x[j].z;
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
|
||||
jtype = map[type[j]];
|
||||
ijparam = elem3param[itype][jtype][jtype];
|
||||
if (rsq >= params[ijparam].cutsq) {
|
||||
continue;
|
||||
} else {
|
||||
neighshort_thr[numshort++] = j;
|
||||
if (numshort >= maxshort_thr) {
|
||||
maxshort_thr += maxshort_thr/2;
|
||||
memory->grow(neighshort_thr,maxshort_thr,"pair:neighshort_thr");
|
||||
}
|
||||
}
|
||||
|
||||
jtag = tag[j];
|
||||
if (itag > jtag) {
|
||||
if ((itag+jtag) % 2 == 0) continue;
|
||||
} else if (itag < jtag) {
|
||||
if ((itag+jtag) % 2 == 1) continue;
|
||||
} else {
|
||||
if (x[j].z < ztmp) continue;
|
||||
if (x[j].z == ztmp && x[j].y < ytmp) continue;
|
||||
if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
|
||||
}
|
||||
|
||||
twobody(¶ms[ijparam],rsq,fpair,EFLAG,evdwl);
|
||||
|
||||
fxtmp += delx*fpair;
|
||||
fytmp += dely*fpair;
|
||||
fztmp += delz*fpair;
|
||||
f[j].x -= delx*fpair;
|
||||
f[j].y -= dely*fpair;
|
||||
f[j].z -= delz*fpair;
|
||||
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
|
||||
evdwl,0.0,fpair,delx,dely,delz,thr);
|
||||
}
|
||||
|
||||
jnumm1 = numshort - 1;
|
||||
|
||||
for (jj = 0; jj < jnumm1; jj++) {
|
||||
j = neighshort_thr[jj];
|
||||
jtype = map[type[j]];
|
||||
ijparam = elem3param[itype][jtype][jtype];
|
||||
delr1[0] = x[j].x - xtmp;
|
||||
delr1[1] = x[j].y - ytmp;
|
||||
delr1[2] = x[j].z - ztmp;
|
||||
rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
|
||||
|
||||
double fjxtmp,fjytmp,fjztmp;
|
||||
fjxtmp = fjytmp = fjztmp = 0.0;
|
||||
|
||||
for (kk = jj+1; kk < numshort; kk++) {
|
||||
k = neighshort_thr[kk];
|
||||
ktype = map[type[k]];
|
||||
ikparam = elem3param[itype][ktype][ktype];
|
||||
ijkparam = elem3param[itype][jtype][ktype];
|
||||
|
||||
delr2[0] = x[k].x - xtmp;
|
||||
delr2[1] = x[k].y - ytmp;
|
||||
delr2[2] = x[k].z - ztmp;
|
||||
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
|
||||
|
||||
threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam],
|
||||
rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);
|
||||
|
||||
fxtmp -= fj[0] + fk[0];
|
||||
fytmp -= fj[1] + fk[1];
|
||||
fztmp -= fj[2] + fk[2];
|
||||
fjxtmp += fj[0];
|
||||
fjytmp += fj[1];
|
||||
fjztmp += fj[2];
|
||||
f[k].x += fk[0];
|
||||
f[k].y += fk[1];
|
||||
f[k].z += fk[2];
|
||||
|
||||
if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr);
|
||||
}
|
||||
f[j].x += fjxtmp;
|
||||
f[j].y += fjytmp;
|
||||
f[j].z += fjztmp;
|
||||
}
|
||||
f[i].x += fxtmp;
|
||||
f[i].y += fytmp;
|
||||
f[i].z += fztmp;
|
||||
rinv12 = 1.0/(r1*r2);
|
||||
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
|
||||
delcs = cs - paramijk->costheta;
|
||||
// Modification to delcs
|
||||
if(fabs(delcs) >= 0.35) delcs = 0.0;
|
||||
else if(fabs(delcs) < 0.35 && fabs(delcs) > 0.25) {
|
||||
factor = 0.5 + 0.5*cos(MY_PI*(delcs-0.25)/(0.35-0.25));
|
||||
delcs *= factor;
|
||||
}
|
||||
memory->destroy(neighshort_thr);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairSWMODOMP::memory_usage()
|
||||
{
|
||||
double bytes = memory_usage_thr();
|
||||
bytes += PairSWMOD::memory_usage();
|
||||
|
||||
return bytes;
|
||||
delcssq = delcs*delcs;
|
||||
|
||||
facexp = expgsrainv1*expgsrainv2;
|
||||
|
||||
// facrad = sqrt(paramij->lambda_epsilon*paramik->lambda_epsilon) *
|
||||
// facexp*delcssq;
|
||||
|
||||
facrad = paramijk->lambda_epsilon * facexp*delcssq;
|
||||
frad1 = facrad*gsrainvsq1;
|
||||
frad2 = facrad*gsrainvsq2;
|
||||
facang = paramijk->lambda_epsilon2 * facexp*delcs;
|
||||
facang12 = rinv12*facang;
|
||||
csfacang = cs*facang;
|
||||
csfac1 = rinvsq1*csfacang;
|
||||
|
||||
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
|
||||
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
|
||||
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
|
||||
|
||||
csfac2 = rinvsq2*csfacang;
|
||||
|
||||
fk[0] = delr2[0]*(frad2+csfac2)-delr1[0]*facang12;
|
||||
fk[1] = delr2[1]*(frad2+csfac2)-delr1[1]*facang12;
|
||||
fk[2] = delr2[2]*(frad2+csfac2)-delr1[2]*facang12;
|
||||
|
||||
if (eflag) eng = facrad;
|
||||
}
|
||||
|
||||
@ -24,21 +24,19 @@ PairStyle(sw/mod/omp,PairSWMODOMP);
|
||||
#ifndef LMP_PAIR_SW_MOD_OMP_H
|
||||
#define LMP_PAIR_SW_MOD_OMP_H
|
||||
|
||||
#include "pair_sw_mod.h"
|
||||
#include "thr_omp.h"
|
||||
#include "pair_sw_omp.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairSWMODOMP : public PairSWMOD, public ThrOMP {
|
||||
class PairSWMODOMP : public PairSWOMP {
|
||||
|
||||
public:
|
||||
PairSWMODOMP(class LAMMPS *);
|
||||
PairSWMODOMP(class LAMMPS *lmp) : PairSWOMP(lmp) {}
|
||||
virtual ~PairSWMODOMP() {}
|
||||
|
||||
virtual void compute(int, int);
|
||||
virtual double memory_usage();
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
|
||||
protected:
|
||||
void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *,
|
||||
int, double &);
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
Reference in New Issue
Block a user