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Delete in.spin.read_data

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julient31
2018-02-13 13:06:37 -07:00
parent f409f4ff53
commit 86cfbb3010
1 changed files with 29 additions and 67 deletions
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96
examples/SPIN/read_restart/in.spin.read_data
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@ -1,88 +1,50 @@
###################
#######Init########
###################
# start a spin-lattice simulation from a data file
clear
units metal
dimension 3
boundary p p p
#boundary f f f
units metal
dimension 3
boundary p p p
#setting atom_style to spin:
atom_style spin
atom_style spin
atom_modify map array
# necessary for the serial algorithm (sametag)
atom_modify map array
###########################
#######Create atoms########
###########################
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data
#######################
#######Settings########
#######################
#Setting one or more properties of one or more atoms.
mass 1 58.93
#velocity all create 200 4928459 rot yes dist gaussian
# define magneto-mechanical potentials and forces
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
#Magneto-mechanic interactions for bulk fcc Cobalt
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
# cobalt eam potential
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC)
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
#Define a skin distance, update neigh list every
#neighbor 1.0 bin
#neigh_modify every 10 check yes delay 20
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
#Magnetic field fix
#Type | Intensity (T or eV) | Direction
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
#Fix Langevin spins (merging damping and temperature)
#Temp | Alpha_trans | Alpha_long | Seed
fix 2 all langevin/spin 0.0 0.0 21
#Magnetic integration fix
fix 3 all integration/spin serial
#Setting the timestep for the simulation (in ps)
fix 3 all nve/spin lattice yes
timestep 0.0001
##################
#######run########
##################
# define outputs and computes
compute out_mag all compute/spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all compute/spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable mag_force equal f_1
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
#Dump the positions and spin directions of magnetic particles (vmd format)
dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#Running the simulations for N timesteps
run 10
#run 10000
run 100