diff --git a/examples/reaxff/water/in.water.acks2 b/examples/reaxff/water/in.water.acks2 index 03a486a41b..54199b8044 100644 --- a/examples/reaxff/water/in.water.acks2 +++ b/examples/reaxff/water/in.water.acks2 @@ -24,6 +24,6 @@ fix 2 all nvt temp 300 300 50.0 timestep 0.5 thermo 10 -thermo_style custom step temp press density vol +thermo_style custom step temp press density vol run 20 diff --git a/examples/reaxff/water/in.water.acks2.field b/examples/reaxff/water/in.water.acks2.field index 6450d026f1..9b0678422e 100644 --- a/examples/reaxff/water/in.water.acks2.field +++ b/examples/reaxff/water/in.water.acks2.field @@ -22,10 +22,10 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 -thermo_style custom step temp press density vol +thermo_style custom step temp press density vol run 20 diff --git a/examples/reaxff/water/in.water.qeq b/examples/reaxff/water/in.water.qeq index dd8a50e59f..85a56a0e60 100644 --- a/examples/reaxff/water/in.water.qeq +++ b/examples/reaxff/water/in.water.qeq @@ -24,6 +24,6 @@ fix 2 all nvt temp 300 300 50.0 timestep 0.5 thermo 10 -thermo_style custom step temp press density vol +thermo_style custom step temp press density vol run 20 diff --git a/examples/reaxff/water/in.water.qeq.field b/examples/reaxff/water/in.water.qeq.field index 3a08e14083..54b68ea898 100644 --- a/examples/reaxff/water/in.water.qeq.field +++ b/examples/reaxff/water/in.water.qeq.field @@ -21,11 +21,11 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 fix 2 all nvt temp 300 300 50.0 -fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 3 all efield 0.0 0.0 1.0 +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 -thermo_style custom step temp press density vol +thermo_style custom step temp press density vol run 20