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adjust input files for changed paths

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This commit is contained in:
Axel Kohlmeyer
2018-06-18 19:17:25 -04:00
parent d4861e71d2
commit 4a88f53d22
3 changed files with 16 additions and 29 deletions
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5
examples/SPIN/read_restart/in.spin.read_data
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@ -1,4 +1,3 @@
clear
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
@ -7,12 +6,12 @@ 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

27
examples/SPIN/read_restart/in.spin.restart
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@ -1,5 +1,4 @@
# 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
# 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
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
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

7
examples/SPIN/read_restart/in.spin.write_restart
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@ -1,6 +1,5 @@
# 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
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]
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