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Skip three-body in OpenMP version

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jkelowitt
2022-06-28 01:37:39 -06:00
parent 1d3f865d1b
commit 4097d295ce
1 changed files with 44 additions and 43 deletions
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87
src/OPENMP/pair_sw_omp.cpp
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@ -156,50 +156,51 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
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(&params[ijparam],&params[ikparam],&params[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);
if (threebody_on) {
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(&params[ijparam],&params[ikparam],&params[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[j].x += fjxtmp;
f[j].y += fjytmp;
f[j].z += fjztmp;
}
f[i].x += fxtmp;
f[i].y += fytmp;