Support constant lambda in APIP.

This commit is contained in:
David Immel
2025-04-10 16:05:16 +02:00
parent 139ecd0e90
commit 8c1aada9cb
24 changed files with 1296 additions and 539 deletions

View File

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##################################################
# 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