diff --git a/bench/in.lj b/bench/in.lj index 7575173c74..01e12ef8a9 100644 --- a/bench/in.lj +++ b/bench/in.lj @@ -23,7 +23,7 @@ pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin -neigh_modify delay 0 every 20 check no binsize 2.8 +neigh_modify delay 0 every 20 check no fix 1 all nve diff --git a/examples/accelerate/in.phosphate b/examples/accelerate/in.phosphate index bfd5c9f142..b2c43e5d53 100644 --- a/examples/accelerate/in.phosphate +++ b/examples/accelerate/in.phosphate @@ -1,4 +1,5 @@ # GI-System + variable x index 1 variable y index 1 variable z index 1 @@ -11,7 +12,7 @@ read_data data.phosphate replicate $x $y $z -pair_style lj/cut/coul/long 17.5 +pair_style lj/cut/coul/long 15.0 pair_coeff 1 1 0.0 0.29 pair_coeff 1 2 0.0 0.29 @@ -27,7 +28,6 @@ neighbor 2.0 bin thermo 100 timestep 0.001 -#fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -fix 1 all nve +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 run $t