ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

benchmark test for shift=0

Browse Source
This commit is contained in:
Wengen Ouyang
2021-01-05 17:45:34 +02:00
parent dfcfb4e206
commit 45fab72fdc
1 changed files with 4 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
examples/USER/misc/tersoff_shift/in.hBN_shift
View File

@ -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