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Updated grid.py to use sna/grid/local compute, but it seg-faults

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This commit is contained in:
Aidan Thompson
2021-08-22 18:44:35 -06:00
parent 94c97e83a2
commit 1b1f6f29c2
1 changed files with 4 additions and 0 deletions
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examples/snap/in.grid.python
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@ -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