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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-19 22:14:11 +00:00
parent 3eab216a55
commit 1eb5be1591
23 changed files with 124 additions and 163 deletions
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16
src/kspace.cpp
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@ -68,8 +68,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
suffix_flag = Suffix::NONE;
adjust_cutoff_flag = 1;
scalar_pressure_flag = 0;
qsum_update_flag = 0;
warn_neutral = 1;
warn_nonneutral = 1;
accuracy_absolute = -1.0;
accuracy_real_6 = -1.0;
@ -259,10 +258,10 @@ void KSpace::ev_setup(int eflag, int vflag)
/* ----------------------------------------------------------------------
compute qsum,qsqsum,q2 and give error/warning if not charge neutral
only called initially or when particle count changes
called initially, when particle count changes, when charges are changed
------------------------------------------------------------------------- */
void KSpace::qsum_qsq(int flag)
void KSpace::qsum_qsq()
{
const double * const q = atom->q;
const int nlocal = atom->nlocal;
@ -285,15 +284,14 @@ void KSpace::qsum_qsq(int flag)
q2 = qsqsum * force->qqrd2e;
// not yet sure of the correction needed for non-neutral systems
// so issue warning or error
if (fabs(qsum) > SMALL) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
if (warn_neutral && (comm->me == 0)) {
if (flag) error->all(FLERR,str);
else error->warning(FLERR,str);
}
warn_neutral = 0;
if (!warn_nonneutral) error->all(FLERR,str);
if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,str);
warn_nonneutral = 2;
}
}