ICODE-ADC/lammps
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Commit JT 081418

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- initial commit pppm_spin branch
- copied short_range spin files (src/SPIN)
- copied/renamed Stan's file (from pppm_dipole branch)
This commit is contained in:
julient31
2018-08-14 14:42:01 -06:00
parent 28c03e4518
commit 062c1a04fc
8 changed files with 3427 additions and 8 deletions
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4
src/kspace.cpp
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@ -268,7 +268,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
called initially, when particle count changes, when charges are changed
------------------------------------------------------------------------- */
void KSpace::qsum_qsq()
void KSpace::qsum_qsq(int warning_flag)
{
const double * const q = atom->q;
const int nlocal = atom->nlocal;
@ -285,7 +285,7 @@ void KSpace::qsum_qsq()
MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge) {
if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge && warning_flag) {
error->warning(FLERR,"Using kspace solver on system with no charge");
warn_nocharge = 0;
}