##################################################
# 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 apip_lambda precise
run		0

# use EAM of adaptive-precision potential
set		group all apip_lambda fast
run		0

# Use EAM potential
pair_style	eam/fs
pair_coeff	* * ${eamfs_file} Cu
run		0