From 45fab72fdcf38c71dbeb0dae156ba67dc08cfaa6 Mon Sep 17 00:00:00 2001 From: Wengen Ouyang Date: Tue, 5 Jan 2021 17:45:34 +0200 Subject: [PATCH] benchmark test for shift=0 --- examples/USER/misc/tersoff_shift/in.hBN_shift | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/examples/USER/misc/tersoff_shift/in.hBN_shift b/examples/USER/misc/tersoff_shift/in.hBN_shift index e5afa45468..4aebc673fd 100644 --- a/examples/USER/misc/tersoff_shift/in.hBN_shift +++ b/examples/USER/misc/tersoff_shift/in.hBN_shift @@ -13,7 +13,7 @@ mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate ######################## Potential defition ######################## -pair_style tersoff shift 0.05 +pair_style tersoff shift 0.00 pair_coeff * * BNC.tersoff B N #################################################################### # Neighbor update settings @@ -30,7 +30,8 @@ fix thermostat all nve ############# Output ############### thermo 100 thermo_style custom step etotal pe ke temp -thermo_modify lost warn +#thermo_modify lost warn +thermo_modify line one format float %20.16g lost warn ###### Run molecular dynamics ###### -run 1000 +run 10000