diff --git a/examples/snap/in.grid.python b/examples/snap/in.grid.python index 13fe6d0638..e04415d558 100644 --- a/examples/snap/in.grid.python +++ b/examples/snap/in.grid.python @@ -43,6 +43,8 @@ compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${r compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch} +compute bgridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch} + # create dummy potential for neighbor list variable rcutneigh equal 2.0*${rcutfac}*${radelem} @@ -56,6 +58,8 @@ thermo_modify norm yes dump mydump_b all custom 1000 dump_b id c_b[*] +dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_bgridlocal[1] + # run run 0