##################################################
# 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"
# The csp is used as detection mechanism for atoms of interest.
variable	csp_lattice string "fcc"
variable	csp_cutoff equal 6.0
# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1.
variable	r_sw_lo equal 4.0
variable	r_sw_hi equal 12.0
# Thresholds between which the switching parameter changes from 1 to 0 based on the csp.
variable	lambda_input_thr_lo equal 7.5
variable	lambda_input_thr_hi equal 8.0
# Number of averaged steps.
variable	lambda_input_histlen equal 110
variable	lambda_histlen equal 110
# Minimum required change of the switching parameter
variable	min_delta_lambda equal 1/${lambda_histlen}
# number of atoms rescaled by the lambda_thermostat
variable	N_rescaling equal 600



# basic stuff
units		metal
dimension	3
boundary	p p s
atom_style	apip # own atom style required for APIP
timestep	0.001

read_data	data.surface.balance

fix		nve all nve
comm_style	tiled


# Only the upper surface should be treated precisely.
# Thus, we create group, for whose atoms the csp is ignored, as the corresponding
# argument of fix lambda is used.
region		bottom block INF INF INF INF INF 0 units box
group		group_ignore_csp region bottom


# use adaptive-precision eam-ace potential with lambda_thermostat
pair_style	hybrid/overlay eam/fs/apip pace/apip lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi}
pair_coeff	* * eam/fs/apip ${eamfs_file} Cu
pair_coeff	* * pace/apip ${ace_file2} Cu
pair_coeff	* * lambda_input/csp
pair_coeff	* * lambda/zone
fix		lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} group_ignore_lambda_input group_ignore_csp
fix		lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling}
fix		weight_atom all apip_atom_weight 10 eam ace lambda_input lambda/zone all

# store weight in variable
fix		property_atom all property/atom d_usedweight
variable	myweight atom f_weight_atom
#dump		1 all custom 10 dump/surface_ap_balance.dump.* id type x y z lambda lambda_input f_weight_atom proc d_usedweight


## apply load balancing
## no load-balancing
#fix		balance all balance 10 0.9 report weight time 1.0 weight store usedweight
## load balancing with times per atom per processor
#fix		balance all balance 10 0.9 rcb weight time 1.0 weight store usedweight
## load balancing with an approximated load per atom by fix apip_atom_weight
fix		balance all balance 10 0.9 rcb weight var myweight weight store usedweight

thermo_style	custom step f_balance spcpu f_weight_atom[*]
thermo		10
run		100