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update example inputs and logfile for fix_modify energy yes/no changes, where needed

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This commit is contained in:
Axel Kohlmeyer
2021-02-09 11:01:34 -05:00
parent d26c744e54
commit 5646714470
11 changed files with 634 additions and 636 deletions
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8
examples/SPIN/nickel/in.spin.nickel
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@ -1,6 +1,6 @@
# fcc nickel in a 3d periodic box
clear
clear
units metal
atom_style spin
@ -8,7 +8,7 @@ dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
lattice fcc 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
@ -20,7 +20,7 @@ create_atoms 1 box
mass 1 58.69
set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
@ -31,7 +31,7 @@ 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_modify 1 energy yes
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving

72
examples/SPIN/nickel/in.spin.nickel_cubic
View File

@ -1,60 +1,60 @@
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
clear
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 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
lattice fcc 3.524
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 58.69
mass 1 58.69
set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 &
zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 &
zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all 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 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 pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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]
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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