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

correct triclinic box check

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-11-23 13:32:13 -05:00
parent 0ae5fd3a60
commit 7f4ebaf672
1 changed files with 3 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/domain.cpp
View File

@ -211,12 +211,11 @@ void Domain::set_initial_box(int expandflag)
if (dimension == 2 && (xz != 0.0 || yz != 0.0))
error->all(FLERR,"Cannot skew triclinic box in z for 2d simulation");
// error check or warning on triclinic tilt factors
// check on triclinic tilt factors
if (triclinic) {
if ((fabs(xy/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) ||
(fabs(xz/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) ||
(fabs(yz/(boxhi[1]-boxlo[1])) > 0.5 && yperiodic)) {
if ((fabs(xy/(boxhi[1]-boxlo[1])) > 0.5 && yperiodic) ||
((fabs(xz)+fabs(yz))/(boxhi[2]-boxlo[2]) > 0.5 && zperiodic)) {
if (comm->me == 0)
error->warning(FLERR,"Triclinic box skew is large. LAMMPS will run inefficiently.");
}