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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11649 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-19 19:23:48 +00:00
parent 2c447385f4
commit 281948612b
2 changed files with 6 additions and 6 deletions
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4
src/pair_mie_cut.cpp
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@ -193,10 +193,10 @@ void PairMIECut::compute_inner()
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_out_off_sq) {
jtype = type[j];
r2inv = 1.0/rsq;
rgamA = pow(r2inv,(gamA[itype][jtype]/2.0));
rgamR = pow(r2inv,(gamR[itype][jtype]/2.0));
jtype = type[j];
forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA);
fpair = factor_mie*forcemie*r2inv;
if (rsq > cut_out_on_sq) {
@ -272,10 +272,10 @@ void PairMIECut::compute_middle()
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
jtype = type[j];
r2inv = 1.0/rsq;
rgamA = pow(r2inv,(gamA[itype][jtype]/2.0));
rgamR = pow(r2inv,(gamR[itype][jtype]/2.0));
jtype = type[j];
forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA);
fpair = factor_mie*forcemie*r2inv;
if (rsq < cut_in_on_sq) {

8
src/procmap.cpp
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@ -275,14 +275,14 @@ void ProcMap::numa_grid(int nprocs, int *user_procgrid, int *procgrid,
void ProcMap::custom_grid(char *cfile, int nprocs,
int *user_procgrid, int *procgrid)
{
FILE *fp;
char line[MAXLINE];
int me;
MPI_Comm_rank(world,&me);
char line[MAXLINE];
FILE *fp = NULL;
if (me == 0) {
FILE *fp = fopen(cfile,"r");
fp = fopen(cfile,"r");
if (fp == NULL) error->one(FLERR,"Cannot open custom file");
// skip header = blank and comment lines