53 lines
1.7 KiB
Plaintext
53 lines
1.7 KiB
Plaintext
##################################################
|
|
# 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_file1 string "Cu-1.yace"
|
|
variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace"
|
|
|
|
|
|
## basic stuff
|
|
units metal
|
|
atom_style apip # own atom style required for APIP
|
|
timestep 0.001
|
|
|
|
# copper at room temperature with a vacancy
|
|
read_data data.vacancy
|
|
|
|
|
|
# set lambda
|
|
group vacancy id 145 147 148 149 150 994 997 995 1024 1026 1028 1922
|
|
group transition id 77 79 81 84 88 151 152 153 154 155 158 1089 188 189 192 1033 1039 1964 1022 1021 999 998 996 948 950 952 992 993 139 1025 1027 1029 1034 1035 1038 1088 1920 1921 1923 1924 1925 1930
|
|
group bulk subtract all vacancy transition
|
|
set group vacancy lambda precise
|
|
set group transition lambda 0.5
|
|
set group bulk lambda fast
|
|
|
|
|
|
fix nve all nve
|
|
|
|
|
|
# Use adaptive-precision eam-ace potential with constant lambda.
|
|
# Calculate atomic weight that could be used for load balancing.
|
|
pair_style hybrid/overlay eam/fs/apip pace/apip
|
|
pair_coeff * * eam/fs/apip ${eamfs_file} Cu
|
|
pair_coeff * * pace/apip ${ace_file2} Cu
|
|
fix weight_atom all apip_atom_weight 50 eam ace 0.5 0 all
|
|
|
|
|
|
# get statistics about lambda
|
|
variable flag_simple atom lambda==1
|
|
variable flag_switch atom lambda<1&&lambda>0
|
|
variable flag_complex atom lambda==0
|
|
compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex
|
|
|
|
|
|
thermo_style custom step etotal c_lambda_types[*]
|
|
thermo 1
|
|
|
|
run 100
|
|
|
|
# dump atoms
|
|
# write_dump all custom dump.vacancy.* id type x y z fx fy fz lambda lambda_input f_weight_atom
|