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multi-thread qsum_qsq()

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This commit is contained in:
Axel Kohlmeyer
2014-10-09 18:00:10 -04:00
parent b460be7fbb
commit 3eeac2dcb9
1 changed files with 12 additions and 9 deletions
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21
src/kspace.cpp
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@ -264,17 +264,20 @@ void KSpace::ev_setup(int eflag, int vflag)
void KSpace::qsum_qsq(int flag)
{
qsum = qsqsum = 0.0;
for (int i = 0; i < atom->nlocal; i++) {
qsum += atom->q[i];
qsqsum += atom->q[i]*atom->q[i];
const double * const q = atom->q;
const int nlocal = atom->nlocal;
double qsum_local(0.0), qsqsum_local(0.0);
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:qsum_local,qsqsum_local)
#endif
for (int i = 0; i < nlocal; i++) {
qsum_local += q[i];
qsqsum_local += q[i]*q[i];
}
double tmp;
MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsum = tmp;
MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsqsum = tmp;
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)
error->all(FLERR,"Cannot use kspace solver on system with no charge");