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

standardize flags for energy/virial computations in forces

Browse Source
This commit is contained in:
Steve Plimpton
2020-11-16 08:13:33 -07:00
parent aaae3da12a
commit dd23db9369
12 changed files with 100 additions and 39 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/verlet.cpp
View File

@ -54,11 +54,12 @@ void Verlet::init()
error->warning(FLERR,"No fixes defined, atoms won't move");
// virial_style:
// 1 if computed explicitly by pair->compute via sum over pair interactions
// 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts
// VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions
// VIRIAL_FDOTR if computed implicitly in pair by
// virial_fdotr_compute() via sum over ghosts
if (force->newton_pair) virial_style = 2;
else virial_style = 1;
if (force->newton_pair) virial_style = VIRIAL_FDOTR;
else virial_style = VIRIAL_PAIR;
// setup lists of computes for global and per-atom PE and pressure