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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-07 23:03:23 +00:00
parent 48baa5ba69
commit 166a9c5bc7
15 changed files with 184 additions and 57 deletions
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9
src/kspace.cpp
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@ -68,6 +68,8 @@ 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;
accuracy_absolute = -1.0;
accuracy_real_6 = -1.0;
@ -284,8 +286,11 @@ void KSpace::qsum_qsq(int flag)
if (fabs(qsum) > SMALL) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
if (flag) error->all(FLERR,str);
else if (comm->me == 0) error->warning(FLERR,str);
if (warn_neutral && (comm->me == 0)) {
if (flag) error->all(FLERR,str);
else error->warning(FLERR,str);
}
warn_neutral = 0;
}
}