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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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6
src/KSPACE/pppm_tip4p.cpp
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@ -82,7 +82,7 @@ void PPPMTIP4P::particle_map()
int flag_all;
MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
if (flag_all) error->all("Out of range atoms - cannot compute PPPM");
if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM");
}
/* ----------------------------------------------------------------------
@ -253,9 +253,9 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
iH1 = atom->map(atom->tag[i] + 1);
iH2 = atom->map(atom->tag[i] + 2);
if (iH1 == -1 || iH2 == -1) error->one("TIP4P hydrogen is missing");
if (iH1 == -1 || iH2 == -1) error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one("TIP4P hydrogen has incorrect atom type");
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
double **x = atom->x;