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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-08 17:55:44 +00:00
parent 9026afed5c
commit c1e12f9508
22 changed files with 299 additions and 316 deletions
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7
src/KSPACE/pppm.cpp
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@ -1875,10 +1875,6 @@ void PPPM::particle_map()
int nlocal = atom->nlocal;
int flag = 0;
if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
for (int i = 0; i < nlocal; i++) {
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@ -1897,9 +1893,8 @@ void PPPM::particle_map()
if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
ny+nlower < nylo_out || ny+nupper > nyhi_out ||
nz+nlower < nzlo_out || nz+nupper > nzhi_out) {
nz+nlower < nzlo_out || nz+nupper > nzhi_out)
flag = 1;
}
}
if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");