new SNAP potential for W

2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
--- a/src/npair_skip.cpp
+++ b/src/npair_skip.cpp
@ -29,8 +29,9 @@ NPairSkip::NPairSkip(LAMMPS *lmp) : NPair(lmp) {}

 /* ----------------------------------------------------------------------
   build skip list for subset of types from parent list
+   works for half and full lists
+   works for owned (non-ghost) list, also for ghost list
   iskip and ijskip flag which atom types and type pairs to skip
-   this is for half and full lists
   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */