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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6141 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-05-19 17:33:02 +00:00
parent 14a348470c
commit 3ac6369135
4 changed files with 19 additions and 14 deletions
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4
src/OPT/pair_eam_opt.h
View File

@ -193,6 +193,7 @@ void PairEAMOpt::eval()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
double delx = xtmp - xx[j].x;
double dely = ytmp - xx[j].y;
@ -269,7 +270,8 @@ void PairEAMOpt::eval()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
double delx = xtmp - xx[j].x;
double dely = ytmp - xx[j].y;
double delz = ztmp - xx[j].z;

11
src/OPT/pair_lj_charmm_coul_long_opt.h
View File

@ -66,7 +66,7 @@ void PairLJCharmmCoulLongOpt::eval()
double _pad[2];
} fast_alpha_t;
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
int i,j,ii,jj,inum,jnum,itype,jtype,itable,sbindex;
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
@ -132,8 +132,9 @@ void PairLJCharmmCoulLongOpt::eval()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
if (j <= NEIGHMASK) {
sbindex = sbmask(j);
if (sbindex == 0) {
double delx = xtmp - xx[j].x;
double dely = ytmp - xx[j].y;
double delz = ztmp - xx[j].z;
@ -219,8 +220,8 @@ void PairLJCharmmCoulLongOpt::eval()
}
} else {
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
factor_lj = special_lj[sbindex];
factor_coul = special_coul[sbindex];
j &= NEIGHMASK;
double delx = xtmp - xx[j].x;

9
src/OPT/pair_lj_cut_opt.h
View File

@ -54,7 +54,8 @@ void PairLJCutOpt::eval()
double _pad[2];
} fast_alpha_t;
int i,j,ii,jj,inum,jnum,itype,jtype;
int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
double factor_lj;
double evdwl = 0.0;
double** __restrict__ x = atom->x;
@ -106,9 +107,9 @@ void PairLJCutOpt::eval()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
double factor_lj;
sbindex = sbmask(j);
if (j <= NEIGHMASK) {
if (sbindex == 0) {
double delx = xtmp - xx[j].x;
double dely = ytmp - xx[j].y;
double delz = ztmp - xx[j].z;
@ -141,7 +142,7 @@ void PairLJCutOpt::eval()
}
} else {
factor_lj = special_lj[sbmask(j)];
factor_lj = special_lj[sbindex];
j &= NEIGHMASK;
double delx = xtmp - xx[j].x;

9
src/OPT/pair_morse_opt.h
View File

@ -55,7 +55,8 @@ void PairMorseOpt::eval()
double _pad[2];
} fast_alpha_t;
int i,j,ii,jj,inum,jnum,itype,jtype;
int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
double factor_lj;
double evdwl = 0.0;
double** __restrict__ x = atom->x;
@ -107,9 +108,9 @@ void PairMorseOpt::eval()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
double factor_lj;
sbindex = sbmask(j);
if (j <= NEIGHMASK) {
if (sbindex == 0) {
double delx = xtmp - xx[j].x;
double dely = ytmp - xx[j].y;
double delz = ztmp - xx[j].z;
@ -140,7 +141,7 @@ void PairMorseOpt::eval()
}
} else {
factor_lj = special_lj[sbmask(j)];
factor_lj = special_lj[sbindex];
j &= NEIGHMASK;
double delx = xtmp - xx[j].x;