diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair index e4cf3e3298..128da2ad7a 100644 --- a/examples/snap/in.grid.pair +++ b/examples/snap/in.grid.pair @@ -70,7 +70,6 @@ thermo ${nthermo} thermo_modify norm yes run 0 - variable etot0 equal etotal variable etotdelta equal abs(etotal-${etot0})/atoms fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta @@ -87,5 +86,5 @@ neigh_modify once no every 1 delay 0 check yes # Run MD -fix 1 all nve +fix mynve all nve run ${nsteps}