Skip to content
Snippets Groups Projects
Commit 4a88f53d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

adjust input files for changed paths

parent d4861e71
No related branches found
No related tags found
No related merge requests found
clear
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
...@@ -6,17 +5,17 @@ boundary p p p ...@@ -6,17 +5,17 @@ boundary p p p
atom_style spin atom_style spin
# necessary for the serial algorithm (sametag) # necessary for the serial algorithm (sametag)
atom_modify map array atom_modify map array
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data read_data Norm_randXY_8x8x32.data
mass 1 58.93 mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin neighbor 1.0 bin
neigh_modify every 1 check no delay 0 neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21 fix 2 all langevin/spin 0.0 0.0 21
......
# start a spin-lattice simulation from a data file # start a spin-lattice simulation from a data file
clear
units metal units metal
atom_style spin atom_style spin
...@@ -9,33 +8,24 @@ boundary p p p ...@@ -9,33 +8,24 @@ boundary p p p
# necessary for the serial algorithm (sametag) # necessary for the serial algorithm (sametag)
atom_modify map array atom_modify map array
lattice fcc 3.54 read_restart restart_fcc_cobalt.equil
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes
create_atoms 1 box
# setting mass, mag. moments, and interactions # setting mass, mag. moments, and interactions
mass 1 58.93 mass 1 58.93
set group all spin 1.72 0.0 0.0 1.0
set group single_spin spin/random 11 1.72
velocity all create 200 4928459 rot yes dist gaussian
# define magneto-mechanical potentials and forces # define magneto-mechanical potentials and forces
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin neighbor 1.0 bin
neigh_modify every 1 check no delay 0 neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 0.0 21 fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes fix 3 all nve/spin lattice yes
timestep 0.0001 timestep 0.0001
...@@ -47,10 +37,10 @@ compute out_pe all pe ...@@ -47,10 +37,10 @@ compute out_pe all pe
compute out_ke all ke compute out_ke all ke
compute out_temp all temp compute out_temp all temp
variable magz equal c_out_mag[4] variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[5] variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[6] variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[7] variable tmag equal c_out_mag[6]
thermo 10 thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
...@@ -59,5 +49,4 @@ thermo_modify format float %20.15g ...@@ -59,5 +49,4 @@ thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz 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] 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]
run 1000 run 100
# fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box
clear
units metal units metal
atom_style spin atom_style spin
...@@ -23,7 +22,7 @@ set group all spin/random 31 1.72 ...@@ -23,7 +22,7 @@ set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 0.1 bin neighbor 0.1 bin
...@@ -48,11 +47,11 @@ variable emag equal c_out_mag[5] ...@@ -48,11 +47,11 @@ variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6] variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp etotal thermo_style custom step time v_magnorm v_emag temp etotal
thermo 10 thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz 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] 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]
run 10000 run 5000
write_restart restart_fcc_cobalt.equil write_restart restart_fcc_cobalt.equil
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment