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Commit modifs before release 1 (03/26/18)

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This commit is contained in:
julient31
2018-03-26 13:30:36 -06:00
parent 08bc115380
commit a315599bac
36 changed files with 6660 additions and 598 deletions
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6006
examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Normal file
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47
examples/SPIN/read_restart/in.spin.read_data
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@ -1,4 +1,5 @@
<<<<<<< HEAD
<<<<<<< HEAD
# start a spin-lattice simulation from a data file
clear
units metal
@ -12,24 +13,30 @@ atom_modify map array
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
=======
=======
# start a spin-lattice simulation from a data file
>>>>>>> Commit modifs before release 1 (03/26/18)
clear
units metal
dimension 3
boundary p p p
units metal
dimension 3
boundary p p p
atom_style spin
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data
atom_modify map array
<<<<<<< HEAD
>>>>>>> Commit before meeting 032218
=======
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
>>>>>>> Commit modifs before release 1 (03/26/18)
mass 1 58.93
# define magneto-mechanical potentials and forces
<<<<<<< HEAD
<<<<<<< HEAD
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
@ -49,18 +56,27 @@ pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
=======
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
>>>>>>> Commit modifs before release 1 (03/26/18)
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
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 3 all integration/spin serial
fix 3 all nve/spin lattice yes
timestep 0.0001
<<<<<<< HEAD
# define outputs
>>>>>>> Commit before meeting 032218
=======
# define outputs and computes
>>>>>>> Commit modifs before release 1 (03/26/18)
compute out_mag all compute/spin
compute out_pe all pe
@ -76,6 +92,7 @@ thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
<<<<<<< HEAD
<<<<<<< HEAD
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]
@ -86,4 +103,10 @@ dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz
run 10000
>>>>>>> Commit before meeting 032218
=======
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]
run 100
>>>>>>> Commit modifs before release 1 (03/26/18)

67
examples/SPIN/read_restart/in.spin.restart
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@ -1,62 +1,63 @@
# start a spin-lattice simulation from a data file
clear
units metal
atom_style spin
units metal
atom_style spin
dimension 3
boundary p p p
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes
read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes
create_atoms 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions
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
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
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 0.0 21
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 3 all integration/spin serial
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 3 all nve/spin lattice yes
timestep 0.0001
# define outputs
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[4]
variable magnorm equal c_out_mag[5]
variable emag equal c_out_mag[6]
variable tmag equal c_out_mag[7]
variable mag_force equal f_1
variable magz equal c_out_mag[4]
variable magnorm equal c_out_mag[5]
variable emag equal c_out_mag[6]
variable tmag equal c_out_mag[7]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
dump 1 all custom 20 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]
run 1000
run 1000

58
examples/SPIN/read_restart/in.spin.write_restart Normal file
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@ -0,0 +1,58 @@
# fcc cobalt in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
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 3 all nve/spin lattice yes
timestep 0.0001
# compute and output options
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]
thermo_style custom step time v_magnorm v_emag temp etotal
thermo 10
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]
run 10000
write_restart restart_fcc_cobalt.equil