Support constant lambda in APIP.
This commit is contained in:
51
examples/PACKAGES/apip/in.validate
Normal file
51
examples/PACKAGES/apip/in.validate
Normal file
@ -0,0 +1,51 @@
|
||||
##################################################
|
||||
# parameters of the adaptive-precision potential #
|
||||
##################################################
|
||||
# We couple an EAM potential with an ACE potential.
|
||||
variable eamfs_file string "Cu_300K_Immel_2023.eam.fs"
|
||||
variable ace_file string "Cu-1.yace"
|
||||
|
||||
|
||||
## basic stuff
|
||||
units metal
|
||||
atom_style apip # own atom style required for APIP
|
||||
timestep 0.001
|
||||
|
||||
## copper with a vacancy
|
||||
#lattice fcc 3.615
|
||||
#region box block 0 2 0 2 0 2 units lattice
|
||||
#create_box 1 box
|
||||
#create_atoms 1 box
|
||||
#mass 1 63.546
|
||||
#displace_atoms all random 0.1 0.1 0.1 42 units lattice
|
||||
#delete_atoms random count 1 yes all NULL 42
|
||||
#write_data data.validate
|
||||
read_data data.validate
|
||||
|
||||
|
||||
fix 1 all nve
|
||||
thermo_style custom step pe fnorm fmax
|
||||
|
||||
|
||||
# use ACE potential
|
||||
pair_style pace
|
||||
pair_coeff * * ${ace_file} Cu
|
||||
run 0
|
||||
|
||||
# use adaptive-precision EAM-ACE potential with constant lambda
|
||||
pair_style hybrid/overlay eam/fs/apip pace/apip
|
||||
pair_coeff * * eam/fs/apip ${eamfs_file} Cu
|
||||
pair_coeff * * pace/apip ${ace_file} Cu
|
||||
|
||||
# use ACE of adaptive-precision potential
|
||||
set group all lambda precise
|
||||
run 0
|
||||
|
||||
# use EAM of adaptive-precision potential
|
||||
set group all lambda fast
|
||||
run 0
|
||||
|
||||
# Use EAM potential
|
||||
pair_style eam/fs
|
||||
pair_coeff * * ${eamfs_file} Cu
|
||||
run 0
|
||||
Reference in New Issue
Block a user