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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12009 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-22 13:58:51 +00:00
parent 89f1808b8e
commit ffd2b39471
1 changed files with 10 additions and 11 deletions
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21
src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp
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@ -107,6 +107,10 @@ void PairLJCharmmCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
const int * const jlist = firstneigh[i]; const int * const jlist = firstneigh[i];
const int jnum = numneigh[i]; const int jnum = numneigh[i];
const double * _noalias const lj1i = lj1[itype];
const double * _noalias const lj2i = lj2[itype];
const double * _noalias const lj3i = lj3[itype];
const double * _noalias const lj4i = lj4[itype];
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
double forcecoul, forcelj, evdwl, ecoul; double forcecoul, forcelj, evdwl, ecoul;
@ -121,7 +125,7 @@ void PairLJCharmmCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
const double rsq = delx*delx + dely*dely + delz*delz; const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j]; const int jtype = type[j];
if (rsq < cutsq[itype][jtype]) { if (rsq < cut_bothsq) {
const double r2inv = 1.0/rsq; const double r2inv = 1.0/rsq;
if (rsq < cut_coulsq) { if (rsq < cut_coulsq) {
@ -167,21 +171,17 @@ void PairLJCharmmCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (rsq < cut_ljsq) { if (rsq < cut_ljsq) {
const double r6inv = r2inv*r2inv*r2inv; const double r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); forcelj = r6inv * (lj1i[jtype]*r6inv - lj2i[jtype]);
if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); const double philj = r6inv*(lj3i[jtype]*r6inv-lj4i[jtype]);
if (EFLAG) evdwl = philj;
if (rsq > cut_lj_innersq) { if (rsq > cut_lj_innersq) {
const double drsq = cut_ljsq - rsq; const double drsq = cut_ljsq - rsq;
const double cut2 = (rsq - cut_lj_innersq) * drsq; const double cut2 = (rsq - cut_lj_innersq) * drsq;
const double switch1 = drsq * (drsq*drsq + 3.0*cut2) * inv_denom_lj; const double switch1 = drsq * (drsq*drsq + 3.0*cut2) * inv_denom_lj;
const double switch2 = 12.0*rsq * cut2 * inv_denom_lj; const double switch2 = 12.0*rsq * cut2 * inv_denom_lj;
if (EFLAG) { forcelj = forcelj*switch1 + philj*switch2;
forcelj = forcelj*switch1 + evdwl*switch2; if (EFLAG) evdwl *= switch1;
evdwl *= switch1;
} else {
const double philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
forcelj = forcelj*switch1 + philj*switch2;
}
} }
if (sbindex) { if (sbindex) {
@ -189,7 +189,6 @@ void PairLJCharmmCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
forcelj *= factor_lj; forcelj *= factor_lj;
if (EFLAG) evdwl *= factor_lj; if (EFLAG) evdwl *= factor_lj;
} }
} }
const double fpair = (forcecoul + forcelj) * r2inv; const double fpair = (forcecoul + forcelj) * r2inv;