ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge remote-tracking branch 'github/master' into Ncreate_atoms

Browse Source 
# Conflicts:
#	src/create_atoms.cpp
This commit is contained in:
Axel Kohlmeyer
2020-01-21 15:52:01 -05:00
parent 646dc83394 7728c5069f
commit a6f59a8607
25 changed files with 65 additions and 68 deletions
Download Patch File Download Diff File Expand all files Collapse all files

20
src/create_atoms.cpp
View File

@ -802,26 +802,6 @@ void CreateAtoms::add_lattice()
if (ymin < 0.0) jlo--;
if (zmin < 0.0) klo--;
// rough estimate of total time used for create atoms
// one inner loop takes about 25ns on a typical desktop CPU core in 2019
// maxestimate = time in hours
double estimate = 2.5e-8/3600.0;
estimate *= static_cast<double> (khi-klo+1);
estimate *= static_cast<double> (jhi-jlo+1);
estimate *= static_cast<double> (ihi-ilo+1);
estimate *= static_cast<double> (nbasis);
double maxestimate = 0.0;
MPI_Reduce(&estimate,&maxestimate,1,MPI_DOUBLE,MPI_MAX,0,world);
if ((comm->me == 0) && (maxestimate > 0.01)) {
if (screen) fprintf(screen,"WARNING: create_atoms will take "
"approx. %.2f hours to complete\n",maxestimate);
if (logfile) fprintf(logfile,"WARNING: create_atoms will take "
"approx. %.2f hours to complete\n",maxestimate);
}
// count lattice sites on each proc
nlatt_overflow = 0;