forked from lijiext/lammps
make SPIN package examples consistent with other examples and add reference logs
This commit is contained in:
Axel Kohlmeyer
parent
3549345830
commit
d3b83885d1
|
|
@ -24,7 +24,7 @@ set group all spin 1.72 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 ../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
|
||||
|
||||
neighbor 0.1 bin
|
||||
|
|
@ -57,7 +57,7 @@ variable tmag equal c_out_mag[6]
|
|||
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 1000
|
||||
|
|
|
|||
|
|
@ -0,0 +1,142 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# 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
|
||||
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000651121 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for fcc cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
#set group all spin/random 31 1.72
|
||||
set group all spin 1.72 0.0 0.0 1.0
|
||||
500 settings made for spin
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * 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 1.0 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 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
|
||||
|
||||
thermo_style custom f_1
|
||||
|
||||
variable magx equal c_out_mag[1]
|
||||
variable magy equal c_out_mag[2]
|
||||
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 f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||
thermo 50
|
||||
|
||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.59954
|
||||
ghost atom cutoff = 6.59954
|
||||
binsize = 3.29977, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes
|
||||
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
||||
0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
|
||||
50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636
|
||||
100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636
|
||||
150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636
|
||||
200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636
|
||||
250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636
|
||||
300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636
|
||||
350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636
|
||||
400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636
|
||||
450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636
|
||||
500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636
|
||||
550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636
|
||||
600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636
|
||||
650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636
|
||||
700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636
|
||||
750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636
|
||||
800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636
|
||||
850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636
|
||||
900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636
|
||||
950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636
|
||||
1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636
|
||||
Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.142 | 2.142 | 2.142 | 0.0 | 51.86
|
||||
Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.23
|
||||
Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.56
|
||||
Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01
|
||||
Modify | 1.9488 | 1.9488 | 1.9488 | 0.0 | 47.18
|
||||
Other | | 0.006488 | | | 0.16
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1956 ave 1956 max 1956 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 24065 ave 24065 max 24065 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 48130 ave 48130 max 48130 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 48130
|
||||
Ave neighs/atom = 96.26
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
|
|
@ -0,0 +1,142 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# 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
|
||||
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000240088 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for fcc cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
#set group all spin/random 31 1.72
|
||||
set group all spin 1.72 0.0 0.0 1.0
|
||||
500 settings made for spin
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * 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 1.0 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 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
|
||||
|
||||
thermo_style custom f_1
|
||||
|
||||
variable magx equal c_out_mag[1]
|
||||
variable magy equal c_out_mag[2]
|
||||
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 f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||
thermo 50
|
||||
|
||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.59954
|
||||
ghost atom cutoff = 6.59954
|
||||
binsize = 3.29977, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes
|
||||
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
||||
0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
|
||||
50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636
|
||||
100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636
|
||||
150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636
|
||||
200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636
|
||||
250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636
|
||||
300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636
|
||||
350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636
|
||||
400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636
|
||||
450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636
|
||||
500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636
|
||||
550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636
|
||||
600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636
|
||||
650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636
|
||||
700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636
|
||||
750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636
|
||||
800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636
|
||||
850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636
|
||||
900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636
|
||||
950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636
|
||||
1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636
|
||||
Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s
|
||||
97.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.54717 | 0.57392 | 0.58784 | 2.1 | 33.48
|
||||
Neigh | 0.0023484 | 0.0025793 | 0.0026793 | 0.3 | 0.15
|
||||
Comm | 0.058548 | 0.073335 | 0.10006 | 5.9 | 4.28
|
||||
Output | 0.00042272 | 0.00079203 | 0.0018559 | 0.0 | 0.05
|
||||
Modify | 1.0577 | 1.0611 | 1.0625 | 0.2 | 61.90
|
||||
Other | | 0.00239 | | | 0.14
|
||||
|
||||
Nlocal: 125 ave 133 max 116 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 1099 ave 1108 max 1091 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 6032.5 ave 6417 max 5489 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
FullNghs: 12065 ave 13062 max 10970 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
|
||||
Total # of neighbors = 48260
|
||||
Ave neighs/atom = 96.52
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -25,7 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian
|
|||
|
||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,318 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# hcp 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 hcp 2.5071
|
||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000801802 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for hcp cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
#set group all spin/random 31 1.72
|
||||
set group all spin 1.72 0.0 0.0 1.0
|
||||
500 settings made for spin
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin zeeman 1.0 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 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_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.59954
|
||||
ghost atom cutoff = 6.59954
|
||||
binsize = 3.29977, bins = 4 7 7
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes
|
||||
Step Time v_magnorm v_emag Temp TotEng
|
||||
0 0 1 -187.29499 100.00543 -2375.8943
|
||||
10 0.001 1 -187.29714 99.845593 -2375.8943
|
||||
20 0.002 1 -187.30356 99.367234 -2375.8943
|
||||
30 0.003 1 -187.31419 98.573996 -2375.8943
|
||||
40 0.004 1 -187.32896 97.472027 -2375.8943
|
||||
50 0.005 1 -187.34772 96.069944 -2375.8943
|
||||
60 0.006 1 -187.37032 94.378764 -2375.8943
|
||||
70 0.007 1 -187.39656 92.411827 -2375.8943
|
||||
80 0.008 1 -187.4262 90.184697 -2375.8943
|
||||
90 0.009 1 -187.459 87.715037 -2375.8943
|
||||
100 0.01 1 -187.49466 85.022479 -2375.8943
|
||||
110 0.011 1 -187.53289 82.128462 -2375.8943
|
||||
120 0.012 1 -187.57334 79.05606 -2375.8943
|
||||
130 0.013 1 -187.61568 75.82979 -2375.8943
|
||||
140 0.014 1 -187.65953 72.475403 -2375.8943
|
||||
150 0.015 1 -187.70453 69.019658 -2375.8943
|
||||
160 0.016 1 -187.75028 65.490086 -2375.8943
|
||||
170 0.017 1 -187.79642 61.914735 -2375.8943
|
||||
180 0.018 1 -187.84254 58.321911 -2375.8943
|
||||
190 0.019 1 -187.88828 54.739907 -2375.8943
|
||||
200 0.02 1 -187.93324 51.196728 -2375.8943
|
||||
210 0.021 1 -187.97708 47.719812 -2375.8943
|
||||
220 0.022 1 -188.01947 44.335762 -2375.8943
|
||||
230 0.023 1 -188.06003 41.07007 -2375.8943
|
||||
240 0.024 1 -188.09853 37.946852 -2375.8944
|
||||
250 0.025 1 -188.13457 34.988599 -2375.8944
|
||||
260 0.026 1 -188.16795 32.215943 -2375.8944
|
||||
270 0.027 1 -188.19851 29.647465 -2375.8944
|
||||
280 0.028 1 -188.22593 27.299481 -2375.8944
|
||||
290 0.029 1 -188.25011 25.185896 -2375.8944
|
||||
300 0.03 1 -188.27095 23.318075 -2375.8945
|
||||
310 0.031 1 -188.2883 21.70475 -2375.8945
|
||||
320 0.032 1 -188.30213 20.35194 -2375.8945
|
||||
330 0.033 1 -188.31251 19.262946 -2375.8945
|
||||
340 0.034 1 -188.31928 18.438347 -2375.8945
|
||||
350 0.035 1 -188.32258 17.876036 -2375.8945
|
||||
360 0.036 1 -188.32249 17.571322 -2375.8945
|
||||
370 0.037 1 -188.31913 17.517032 -2375.8945
|
||||
380 0.038 1 -188.31264 17.703653 -2375.8945
|
||||
390 0.039 1 -188.30321 18.119513 -2375.8945
|
||||
400 0.04 1 -188.29102 18.750969 -2375.8945
|
||||
410 0.041 1 -188.2763 19.582631 -2375.8945
|
||||
420 0.042 1 -188.25929 20.597597 -2375.8945
|
||||
430 0.043 1 -188.24025 21.777699 -2375.8945
|
||||
440 0.044 1 -188.21945 23.103765 -2375.8945
|
||||
450 0.045 1 -188.19719 24.555878 -2375.8946
|
||||
460 0.046 1 -188.17368 26.113643 -2375.8946
|
||||
470 0.047 1 -188.1493 27.756439 -2375.8946
|
||||
480 0.048 1 -188.12429 29.463677 -2375.8946
|
||||
490 0.049 1 -188.09895 31.21504 -2375.8946
|
||||
500 0.05 1 -188.07354 32.990713 -2375.8946
|
||||
510 0.051 1 -188.04832 34.771601 -2375.8945
|
||||
520 0.052 1 -188.02358 36.539517 -2375.8945
|
||||
530 0.053 1 -187.99951 38.27736 -2375.8945
|
||||
540 0.054 1 -187.97636 39.969275 -2375.8945
|
||||
550 0.055 1 -187.95437 41.600775 -2375.8945
|
||||
560 0.056 1 -187.93364 43.158863 -2375.8944
|
||||
570 0.057 1 -187.9144 44.632119 -2375.8944
|
||||
580 0.058 1 -187.89669 46.010765 -2375.8944
|
||||
590 0.059 1 -187.88074 47.286714 -2375.8944
|
||||
600 0.06 1 -187.86658 48.453573 -2375.8944
|
||||
610 0.061 1 -187.85422 49.506668 -2375.8943
|
||||
620 0.062 1 -187.84377 50.443021 -2375.8943
|
||||
630 0.063 1 -187.8352 51.261297 -2375.8943
|
||||
640 0.064 1 -187.8285 51.961764 -2375.8943
|
||||
650 0.065 1 -187.8236 52.54622 -2375.8943
|
||||
660 0.066 1 -187.8205 53.017899 -2375.8943
|
||||
670 0.067 1 -187.81909 53.381374 -2375.8943
|
||||
680 0.068 1 -187.81926 53.64244 -2375.8943
|
||||
690 0.069 1 -187.82092 53.807997 -2375.8943
|
||||
700 0.07 1 -187.82391 53.885909 -2375.8943
|
||||
710 0.071 1 -187.82814 53.884865 -2375.8943
|
||||
720 0.072 1 -187.83339 53.814238 -2375.8943
|
||||
730 0.073 1 -187.83952 53.68392 -2375.8943
|
||||
740 0.074 1 -187.84635 53.504185 -2375.8943
|
||||
750 0.075 1 -187.85375 53.285525 -2375.8943
|
||||
760 0.076 1 -187.86153 53.038494 -2375.8943
|
||||
770 0.077 1 -187.86952 52.773567 -2375.8943
|
||||
780 0.078 1 -187.87758 52.500994 -2375.8943
|
||||
790 0.079 1 -187.88549 52.230655 -2375.8943
|
||||
800 0.08 1 -187.89313 51.971933 -2375.8943
|
||||
810 0.081 1 -187.90035 51.733593 -2375.8943
|
||||
820 0.082 1 -187.90702 51.523671 -2375.8943
|
||||
830 0.083 1 -187.91302 51.349376 -2375.8943
|
||||
840 0.084 1 -187.91824 51.217006 -2375.8943
|
||||
850 0.085 1 -187.9226 51.131875 -2375.8943
|
||||
860 0.086 1 -187.92602 51.098259 -2375.8943
|
||||
870 0.087 1 -187.92844 51.119356 -2375.8943
|
||||
880 0.088 1 -187.92979 51.197261 -2375.8943
|
||||
890 0.089 1 -187.93011 51.332955 -2375.8943
|
||||
900 0.09 1 -187.92937 51.526314 -2375.8943
|
||||
910 0.091 1 -187.92757 51.77613 -2375.8943
|
||||
920 0.092 1 -187.92475 52.080145 -2375.8943
|
||||
930 0.093 1 -187.92096 52.435106 -2375.8943
|
||||
940 0.094 1 -187.91624 52.836825 -2375.8943
|
||||
950 0.095 1 -187.91068 53.280251 -2375.8943
|
||||
960 0.096 1 -187.90435 53.759559 -2375.8943
|
||||
970 0.097 1 -187.89734 54.268246 -2375.8943
|
||||
980 0.098 1 -187.88981 54.799223 -2375.8943
|
||||
990 0.099 1 -187.88185 55.344928 -2375.8943
|
||||
1000 0.1 1 -187.87357 55.897438 -2375.8943
|
||||
1010 0.101 1 -187.86511 56.448585 -2375.8943
|
||||
1020 0.102 1 -187.8566 56.990069 -2375.8943
|
||||
1030 0.103 1 -187.84817 57.513575 -2375.8943
|
||||
1040 0.104 1 -187.83995 58.010887 -2375.8943
|
||||
1050 0.105 1 -187.83208 58.474004 -2375.8943
|
||||
1060 0.106 1 -187.8247 58.89524 -2375.8943
|
||||
1070 0.107 1 -187.81789 59.267328 -2375.8943
|
||||
1080 0.108 1 -187.81177 59.583518 -2375.8943
|
||||
1090 0.109 1 -187.80646 59.837665 -2375.8943
|
||||
1100 0.11 1 -187.80204 60.024306 -2375.8943
|
||||
1110 0.111 1 -187.79861 60.138734 -2375.8943
|
||||
1120 0.112 1 -187.79625 60.177056 -2375.8943
|
||||
1130 0.113 1 -187.79497 60.136244 -2375.8943
|
||||
1140 0.114 1 -187.79485 60.014176 -2375.8943
|
||||
1150 0.115 1 -187.7959 59.809665 -2375.8943
|
||||
1160 0.116 1 -187.79811 59.52248 -2375.8943
|
||||
1170 0.117 1 -187.80157 59.153353 -2375.8943
|
||||
1180 0.118 1 -187.80618 58.703971 -2375.8943
|
||||
1190 0.119 1 -187.81193 58.176956 -2375.8943
|
||||
1200 0.12 1 -187.81879 57.575849 -2375.8943
|
||||
1210 0.121 1 -187.82668 56.905072 -2375.8943
|
||||
1220 0.122 1 -187.83554 56.169878 -2375.8943
|
||||
1230 0.123 1 -187.84528 55.376297 -2375.8943
|
||||
1240 0.124 1 -187.85581 54.53107 -2375.8943
|
||||
1250 0.125 1 -187.86702 53.641573 -2375.8943
|
||||
1260 0.126 1 -187.8788 52.715739 -2375.8943
|
||||
1270 0.127 1 -187.89103 51.761969 -2375.8943
|
||||
1280 0.128 1 -187.90358 50.789036 -2375.8943
|
||||
1290 0.129 1 -187.91632 49.805988 -2375.8943
|
||||
1300 0.13 1 -187.92911 48.822045 -2375.8943
|
||||
1310 0.131 1 -187.94182 47.846491 -2375.8943
|
||||
1320 0.132 1 -187.95428 46.888574 -2375.8943
|
||||
1330 0.133 1 -187.96643 45.957394 -2375.8943
|
||||
1340 0.134 1 -187.9781 45.061794 -2375.8943
|
||||
1350 0.135 1 -187.9892 44.210263 -2375.8943
|
||||
1360 0.136 1 -187.99955 43.410832 -2375.8943
|
||||
1370 0.137 1 -188.00907 42.670979 -2375.8943
|
||||
1380 0.138 1 -188.01767 41.997547 -2375.8943
|
||||
1390 0.139 1 -188.02525 41.396655 -2375.8943
|
||||
1400 0.14 1 -188.03177 40.873631 -2375.8944
|
||||
1410 0.141 1 -188.03711 40.432952 -2375.8944
|
||||
1420 0.142 1 -188.04124 40.078172 -2375.8944
|
||||
1430 0.143 1 -188.04413 39.811902 -2375.8944
|
||||
1440 0.144 1 -188.04575 39.635775 -2375.8944
|
||||
1450 0.145 1 -188.04607 39.550435 -2375.8943
|
||||
1460 0.146 1 -188.04515 39.555512 -2375.8943
|
||||
1470 0.147 1 -188.04298 39.649651 -2375.8943
|
||||
1480 0.148 1 -188.03961 39.830523 -2375.8943
|
||||
1490 0.149 1 -188.03508 40.094865 -2375.8943
|
||||
1500 0.15 1 -188.02944 40.438519 -2375.8943
|
||||
1510 0.151 1 -188.02275 40.856491 -2375.8943
|
||||
1520 0.152 1 -188.01515 41.343019 -2375.8943
|
||||
1530 0.153 1 -188.00671 41.891643 -2375.8943
|
||||
1540 0.154 1 -187.99753 42.495295 -2375.8943
|
||||
1550 0.155 1 -187.98772 43.14639 -2375.8943
|
||||
1560 0.156 1 -187.9774 43.836918 -2375.8943
|
||||
1570 0.157 1 -187.9667 44.558553 -2375.8943
|
||||
1580 0.158 1 -187.95576 45.302751 -2375.8943
|
||||
1590 0.159 1 -187.94466 46.060862 -2375.8943
|
||||
1600 0.16 1 -187.93356 46.824226 -2375.8943
|
||||
1610 0.161 1 -187.92257 47.584289 -2375.8943
|
||||
1620 0.162 1 -187.91183 48.332703 -2375.8943
|
||||
1630 0.163 1 -187.90145 49.061422 -2375.8943
|
||||
1640 0.164 1 -187.89155 49.762798 -2375.8943
|
||||
1650 0.165 1 -187.88222 50.429671 -2375.8943
|
||||
1660 0.166 1 -187.87357 51.055445 -2375.8943
|
||||
1670 0.167 1 -187.86569 51.634167 -2375.8943
|
||||
1680 0.168 1 -187.85864 52.160588 -2375.8943
|
||||
1690 0.169 1 -187.85249 52.630219 -2375.8943
|
||||
1700 0.17 1 -187.8473 53.039377 -2375.8943
|
||||
1710 0.171 1 -187.84311 53.385221 -2375.8943
|
||||
1720 0.172 1 -187.83994 53.665778 -2375.8943
|
||||
1730 0.173 1 -187.83781 53.879954 -2375.8943
|
||||
1740 0.174 1 -187.83671 54.027539 -2375.8943
|
||||
1750 0.175 1 -187.83663 54.109201 -2375.8943
|
||||
1760 0.176 1 -187.83753 54.126472 -2375.8943
|
||||
1770 0.177 1 -187.83941 54.081708 -2375.8943
|
||||
1780 0.178 1 -187.8422 53.97806 -2375.8943
|
||||
1790 0.179 1 -187.84584 53.819424 -2375.8943
|
||||
1800 0.18 1 -187.85025 53.610389 -2375.8943
|
||||
1810 0.181 1 -187.85535 53.356163 -2375.8943
|
||||
1820 0.182 1 -187.86105 53.06251 -2375.8943
|
||||
1830 0.183 1 -187.86723 52.735671 -2375.8943
|
||||
1840 0.184 1 -187.87384 52.382262 -2375.8943
|
||||
1850 0.185 1 -187.88075 52.009201 -2375.8943
|
||||
1860 0.186 1 -187.88784 51.623613 -2375.8943
|
||||
1870 0.187 1 -187.89501 51.232726 -2375.8943
|
||||
1880 0.188 1 -187.90214 50.843782 -2375.8943
|
||||
1890 0.189 1 -187.90912 50.463929 -2375.8943
|
||||
1900 0.19 1 -187.91585 50.100133 -2375.8943
|
||||
1910 0.191 1 -187.92222 49.759075 -2375.8943
|
||||
1920 0.192 1 -187.92814 49.447064 -2375.8943
|
||||
1930 0.193 1 -187.93351 49.169949 -2375.8943
|
||||
1940 0.194 1 -187.93826 48.933036 -2375.8943
|
||||
1950 0.195 1 -187.94232 48.741013 -2375.8943
|
||||
1960 0.196 1 -187.94561 48.597888 -2375.8943
|
||||
1970 0.197 1 -187.94809 48.506926 -2375.8943
|
||||
1980 0.198 1 -187.94972 48.470605 -2375.8943
|
||||
1990 0.199 1 -187.95047 48.490576 -2375.8943
|
||||
2000 0.2 1 -187.95033 48.567643 -2375.8943
|
||||
Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40
|
||||
Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20
|
||||
Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56
|
||||
Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00
|
||||
Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69
|
||||
Other | | 0.01522 | | | 0.14
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2444 ave 2444 max 2444 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 27041 ave 27041 max 27041 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 54082 ave 54082 max 54082 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 54082
|
||||
Ave neighs/atom = 108.164
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:10
|
||||
|
|
@ -0,0 +1,318 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# hcp 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 hcp 2.5071
|
||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000241518 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for hcp cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
#set group all spin/random 31 1.72
|
||||
set group all spin 1.72 0.0 0.0 1.0
|
||||
500 settings made for spin
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin zeeman 1.0 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 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_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.59954
|
||||
ghost atom cutoff = 6.59954
|
||||
binsize = 3.29977, bins = 4 7 7
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes
|
||||
Step Time v_magnorm v_emag Temp TotEng
|
||||
0 0 1 -187.29499 100.00543 -2375.8943
|
||||
10 0.001 1 -187.29721 99.841045 -2375.8943
|
||||
20 0.002 1 -187.30385 99.349208 -2375.8943
|
||||
30 0.003 1 -187.31485 98.533905 -2375.8943
|
||||
40 0.004 1 -187.33011 97.401749 -2375.8943
|
||||
50 0.005 1 -187.34949 95.961938 -2375.8943
|
||||
60 0.006 1 -187.37283 94.22618 -2375.8943
|
||||
70 0.007 1 -187.39992 92.208606 -2375.8943
|
||||
80 0.008 1 -187.43051 89.92566 -2375.8943
|
||||
90 0.009 1 -187.46434 87.39597 -2375.8943
|
||||
100 0.01 1 -187.5011 84.640195 -2375.8943
|
||||
110 0.011 1 -187.54047 81.680862 -2375.8943
|
||||
120 0.012 1 -187.5821 78.542172 -2375.8943
|
||||
130 0.013 1 -187.62564 75.249797 -2375.8943
|
||||
140 0.014 1 -187.67069 71.830656 -2375.8943
|
||||
150 0.015 1 -187.71686 68.312673 -2375.8943
|
||||
160 0.016 1 -187.76377 64.724523 -2375.8943
|
||||
170 0.017 1 -187.81099 61.095365 -2375.8943
|
||||
180 0.018 1 -187.85814 57.454566 -2375.8943
|
||||
190 0.019 1 -187.90481 53.831412 -2375.8943
|
||||
200 0.02 1 -187.95061 50.254822 -2375.8943
|
||||
210 0.021 1 -187.99517 46.753056 -2375.8943
|
||||
220 0.022 1 -188.03812 43.353428 -2375.8943
|
||||
230 0.023 1 -188.07913 40.082023 -2375.8943
|
||||
240 0.024 1 -188.11787 36.963429 -2375.8943
|
||||
250 0.025 1 -188.15409 34.020481 -2375.8943
|
||||
260 0.026 1 -188.1875 31.27403 -2375.8943
|
||||
270 0.027 1 -188.21782 28.74271 -2375.8943
|
||||
280 0.028 1 -188.2449 26.44276 -2375.8943
|
||||
290 0.029 1 -188.26857 24.387875 -2375.8943
|
||||
300 0.03 1 -188.28877 22.589076 -2375.8944
|
||||
310 0.031 1 -188.30529 21.054615 -2375.8944
|
||||
320 0.032 1 -188.31814 19.789913 -2375.8944
|
||||
330 0.033 1 -188.3273 18.797563 -2375.8944
|
||||
340 0.034 1 -188.33284 18.077336 -2375.8944
|
||||
350 0.035 1 -188.33478 17.626237 -2375.8945
|
||||
360 0.036 1 -188.33319 17.438611 -2375.8945
|
||||
370 0.037 1 -188.32824 17.506247 -2375.8945
|
||||
380 0.038 1 -188.32007 17.818564 -2375.8945
|
||||
390 0.039 1 -188.30888 18.362769 -2375.8945
|
||||
400 0.04 1 -188.2949 19.124086 -2375.8945
|
||||
410 0.041 1 -188.27837 20.085983 -2375.8945
|
||||
420 0.042 1 -188.25957 21.230423 -2375.8945
|
||||
430 0.043 1 -188.23868 22.538112 -2375.8945
|
||||
440 0.044 1 -188.21604 23.988778 -2375.8945
|
||||
450 0.045 1 -188.19195 25.561447 -2375.8945
|
||||
460 0.046 1 -188.16672 27.234703 -2375.8945
|
||||
470 0.047 1 -188.14064 28.986964 -2375.8946
|
||||
480 0.048 1 -188.11402 30.796738 -2375.8946
|
||||
490 0.049 1 -188.08713 32.642869 -2375.8945
|
||||
500 0.05 1 -188.06032 34.504776 -2375.8945
|
||||
510 0.051 1 -188.03383 36.362662 -2375.8945
|
||||
520 0.052 1 -188.00793 38.197721 -2375.8945
|
||||
530 0.053 1 -187.98284 39.992314 -2375.8945
|
||||
540 0.054 1 -187.95884 41.730127 -2375.8945
|
||||
550 0.055 1 -187.93612 43.396298 -2375.8945
|
||||
560 0.056 1 -187.91489 44.97754 -2375.8945
|
||||
570 0.057 1 -187.89524 46.462224 -2375.8945
|
||||
580 0.058 1 -187.87735 47.840443 -2375.8945
|
||||
590 0.059 1 -187.8613 49.104064 -2375.8945
|
||||
600 0.06 1 -187.84719 50.246744 -2375.8945
|
||||
610 0.061 1 -187.83509 51.26393 -2375.8944
|
||||
620 0.062 1 -187.82506 52.152839 -2375.8944
|
||||
630 0.063 1 -187.81706 52.912413 -2375.8944
|
||||
640 0.064 1 -187.81109 53.543272 -2375.8944
|
||||
650 0.065 1 -187.80708 54.047636 -2375.8944
|
||||
660 0.066 1 -187.80499 54.429234 -2375.8944
|
||||
670 0.067 1 -187.8047 54.693202 -2375.8944
|
||||
680 0.068 1 -187.80613 54.845965 -2375.8944
|
||||
690 0.069 1 -187.80914 54.895106 -2375.8944
|
||||
700 0.07 1 -187.81356 54.849238 -2375.8944
|
||||
710 0.071 1 -187.81923 54.71786 -2375.8943
|
||||
720 0.072 1 -187.82608 54.511181 -2375.8943
|
||||
730 0.073 1 -187.83388 54.239987 -2375.8943
|
||||
740 0.074 1 -187.84244 53.91548 -2375.8943
|
||||
750 0.075 1 -187.85158 53.549112 -2375.8943
|
||||
760 0.076 1 -187.86112 53.152433 -2375.8943
|
||||
770 0.077 1 -187.87086 52.736925 -2375.8943
|
||||
780 0.078 1 -187.88063 52.313858 -2375.8943
|
||||
790 0.079 1 -187.89026 51.894138 -2375.8943
|
||||
800 0.08 1 -187.89958 51.488169 -2375.8943
|
||||
810 0.081 1 -187.90842 51.105725 -2375.8943
|
||||
820 0.082 1 -187.91663 50.755829 -2375.8943
|
||||
830 0.083 1 -187.92411 50.446651 -2375.8943
|
||||
840 0.084 1 -187.93071 50.185404 -2375.8943
|
||||
850 0.085 1 -187.93637 49.978262 -2375.8943
|
||||
860 0.086 1 -187.94099 49.830307 -2375.8943
|
||||
870 0.087 1 -187.9445 49.745473 -2375.8943
|
||||
880 0.088 1 -187.94685 49.726517 -2375.8943
|
||||
890 0.089 1 -187.94802 49.774999 -2375.8943
|
||||
900 0.09 1 -187.94799 49.891282 -2375.8943
|
||||
910 0.091 1 -187.94678 50.074549 -2375.8943
|
||||
920 0.092 1 -187.94441 50.322833 -2375.8943
|
||||
930 0.093 1 -187.94093 50.633063 -2375.8943
|
||||
940 0.094 1 -187.93639 51.001126 -2375.8943
|
||||
950 0.095 1 -187.93089 51.421938 -2375.8943
|
||||
960 0.096 1 -187.9245 51.889531 -2375.8943
|
||||
970 0.097 1 -187.91733 52.397148 -2375.8943
|
||||
980 0.098 1 -187.9095 52.937345 -2375.8943
|
||||
990 0.099 1 -187.90113 53.502108 -2375.8943
|
||||
1000 0.1 1 -187.89236 54.082966 -2375.8943
|
||||
1010 0.101 1 -187.88332 54.671115 -2375.8943
|
||||
1020 0.102 1 -187.87415 55.257545 -2375.8943
|
||||
1030 0.103 1 -187.86501 55.833162 -2375.8943
|
||||
1040 0.104 1 -187.85602 56.388915 -2375.8943
|
||||
1050 0.105 1 -187.84734 56.915918 -2375.8943
|
||||
1060 0.106 1 -187.83909 57.405575 -2375.8943
|
||||
1070 0.107 1 -187.83143 57.849686 -2375.8943
|
||||
1080 0.108 1 -187.82446 58.240564 -2375.8943
|
||||
1090 0.109 1 -187.8183 58.571132 -2375.8943
|
||||
1100 0.11 1 -187.81306 58.835016 -2375.8943
|
||||
1110 0.111 1 -187.80883 59.026633 -2375.8943
|
||||
1120 0.112 1 -187.8057 59.141258 -2375.8943
|
||||
1130 0.113 1 -187.80372 59.17509 -2375.8943
|
||||
1140 0.114 1 -187.80295 59.125305 -2375.8943
|
||||
1150 0.115 1 -187.80341 58.990092 -2375.8943
|
||||
1160 0.116 1 -187.80515 58.76868 -2375.8943
|
||||
1170 0.117 1 -187.80814 58.461352 -2375.8943
|
||||
1180 0.118 1 -187.81244 58.069457 -2375.8943
|
||||
1190 0.119 1 -187.81794 57.595377 -2375.8944
|
||||
1200 0.12 1 -187.82458 57.042514 -2375.8944
|
||||
1210 0.121 1 -187.83233 56.415256 -2375.8944
|
||||
1220 0.122 1 -187.84112 55.718931 -2375.8944
|
||||
1230 0.123 1 -187.85086 54.959744 -2375.8944
|
||||
1240 0.124 1 -187.86145 54.144707 -2375.8944
|
||||
1250 0.125 1 -187.87277 53.281562 -2375.8944
|
||||
1260 0.126 1 -187.88471 52.378686 -2375.8944
|
||||
1270 0.127 1 -187.89713 51.445 -2375.8944
|
||||
1280 0.128 1 -187.9099 50.489858 -2375.8944
|
||||
1290 0.129 1 -187.92288 49.522943 -2375.8944
|
||||
1300 0.13 1 -187.93591 48.554147 -2375.8944
|
||||
1310 0.131 1 -187.94886 47.593456 -2375.8944
|
||||
1320 0.132 1 -187.96157 46.650829 -2375.8944
|
||||
1330 0.133 1 -187.97391 45.736073 -2375.8944
|
||||
1340 0.134 1 -187.98573 44.858733 -2375.8944
|
||||
1350 0.135 1 -187.99691 44.027964 -2375.8944
|
||||
1360 0.136 1 -188.00731 43.252426 -2375.8944
|
||||
1370 0.137 1 -188.01678 42.540178 -2375.8943
|
||||
1380 0.138 1 -188.02529 41.898568 -2375.8943
|
||||
1390 0.139 1 -188.0327 41.334152 -2375.8943
|
||||
1400 0.14 1 -188.03894 40.852606 -2375.8943
|
||||
1410 0.141 1 -188.04396 40.45866 -2375.8944
|
||||
1420 0.142 1 -188.04768 40.156041 -2375.8944
|
||||
1430 0.143 1 -188.05007 39.947416 -2375.8944
|
||||
1440 0.144 1 -188.05107 39.834367 -2375.8944
|
||||
1450 0.145 1 -188.0507 39.817378 -2375.8944
|
||||
1460 0.146 1 -188.04898 39.895828 -2375.8944
|
||||
1470 0.147 1 -188.04595 40.068005 -2375.8945
|
||||
1480 0.148 1 -188.04164 40.331129 -2375.8945
|
||||
1490 0.149 1 -188.03603 40.681394 -2375.8945
|
||||
1500 0.15 1 -188.02929 41.114003 -2375.8945
|
||||
1510 0.151 1 -188.02148 41.623259 -2375.8945
|
||||
1520 0.152 1 -188.0127 42.20263 -2375.8945
|
||||
1530 0.153 1 -188.00302 42.844846 -2375.8945
|
||||
1540 0.154 1 -187.99255 43.541977 -2375.8945
|
||||
1550 0.155 1 -187.98148 44.285554 -2375.8945
|
||||
1560 0.156 1 -187.96989 45.066666 -2375.8945
|
||||
1570 0.157 1 -187.95793 45.876084 -2375.8945
|
||||
1580 0.158 1 -187.94574 46.704378 -2375.8945
|
||||
1590 0.159 1 -187.93346 47.542032 -2375.8945
|
||||
1600 0.16 1 -187.92122 48.379564 -2375.8945
|
||||
1610 0.161 1 -187.90916 49.207642 -2375.8945
|
||||
1620 0.162 1 -187.89742 50.0172 -2375.8945
|
||||
1630 0.163 1 -187.88613 50.799541 -2375.8945
|
||||
1640 0.164 1 -187.87536 51.546446 -2375.8944
|
||||
1650 0.165 1 -187.86531 52.250265 -2375.8944
|
||||
1660 0.166 1 -187.85604 52.904001 -2375.8944
|
||||
1670 0.167 1 -187.84765 53.501394 -2375.8944
|
||||
1680 0.168 1 -187.84021 54.036987 -2375.8944
|
||||
1690 0.169 1 -187.83379 54.506178 -2375.8944
|
||||
1700 0.17 1 -187.82846 54.905273 -2375.8944
|
||||
1710 0.171 1 -187.82424 55.231514 -2375.8944
|
||||
1720 0.172 1 -187.82117 55.483104 -2375.8944
|
||||
1730 0.173 1 -187.81922 55.659221 -2375.8944
|
||||
1740 0.174 1 -187.81843 55.760007 -2375.8944
|
||||
1750 0.175 1 -187.81881 55.786556 -2375.8944
|
||||
1760 0.176 1 -187.82029 55.740888 -2375.8944
|
||||
1770 0.177 1 -187.82284 55.625916 -2375.8944
|
||||
1780 0.178 1 -187.82639 55.445397 -2375.8944
|
||||
1790 0.179 1 -187.83088 55.203871 -2375.8944
|
||||
1800 0.18 1 -187.83623 54.906597 -2375.8944
|
||||
1810 0.181 1 -187.84235 54.559471 -2375.8944
|
||||
1820 0.182 1 -187.84913 54.168949 -2375.8944
|
||||
1830 0.183 1 -187.85646 53.741952 -2375.8943
|
||||
1840 0.184 1 -187.86424 53.28578 -2375.8943
|
||||
1850 0.185 1 -187.87239 52.807988 -2375.8943
|
||||
1860 0.186 1 -187.88077 52.3163 -2375.8943
|
||||
1870 0.187 1 -187.88925 51.81851 -2375.8943
|
||||
1880 0.188 1 -187.89772 51.322368 -2375.8943
|
||||
1890 0.189 1 -187.90605 50.835483 -2375.8943
|
||||
1900 0.19 1 -187.91415 50.365218 -2375.8943
|
||||
1910 0.191 1 -187.92189 49.9186 -2375.8943
|
||||
1920 0.192 1 -187.92917 49.502222 -2375.8943
|
||||
1930 0.193 1 -187.93591 49.122167 -2375.8943
|
||||
1940 0.194 1 -187.94198 48.783928 -2375.8943
|
||||
1950 0.195 1 -187.94737 48.492348 -2375.8943
|
||||
1960 0.196 1 -187.95199 48.25154 -2375.8943
|
||||
1970 0.197 1 -187.95576 48.064862 -2375.8943
|
||||
1980 0.198 1 -187.95866 47.934875 -2375.8943
|
||||
1990 0.199 1 -187.96065 47.863314 -2375.8943
|
||||
2000 0.2 1 -187.96171 47.851079 -2375.8943
|
||||
Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s
|
||||
96.2% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09
|
||||
Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12
|
||||
Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37
|
||||
Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29
|
||||
Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99
|
||||
Other | | 0.006007 | | | 0.14
|
||||
|
||||
Nlocal: 125 ave 130 max 122 min
|
||||
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||
Nghost: 1324 ave 1330 max 1316 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 6747 ave 6959 max 6652 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
FullNghs: 13494 ave 14060 max 13186 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 53976
|
||||
Ave neighs/atom = 107.952
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
|
|
@ -23,7 +23,7 @@ set group all spin/random 31 2.2
|
|||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||
pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||
|
||||
neighbor 0.1 bin
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -24,7 +24,7 @@ set group all spin/random 31 0.63
|
|||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni
|
||||
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
|
||||
|
|
|
|||
|
|
@ -0,0 +1,157 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# fcc nickel 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 3.524
|
||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000804186 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.69
|
||||
|
||||
set group all spin/random 31 0.63
|
||||
500 settings made for spin/random
|
||||
#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
|
||||
|
||||
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 v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 50 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 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.90375
|
||||
ghost atom cutoff = 5.90375
|
||||
binsize = 2.95187, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
|
||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
|
||||
50 0.005 0.028733807 0.070491717 101.47879 -56307.038 -2218.1018
|
||||
100 0.01 0.028733815 -0.70937134 101.7311 5851.6355 -2218.1018
|
||||
150 0.015 0.028733823 -1.853981 99.63039 2395.8677 -2218.1018
|
||||
200 0.02 0.028733828 -3.2679239 94.850105 1482.3486 -2218.1018
|
||||
250 0.025 0.028733824 -4.863967 88.444584 1100.7396 -2218.1018
|
||||
300 0.03 0.028733807 -6.5763457 82.689581 899.56642 -2218.1018
|
||||
350 0.035 0.028733783 -8.3489158 80.108798 768.64457 -2218.1018
|
||||
400 0.04 0.028733763 -10.120216 82.374947 670.03091 -2218.1018
|
||||
450 0.045 0.028733755 -11.828932 89.814597 593.77931 -2218.1018
|
||||
500 0.05 0.028733762 -13.423712 101.39613 535.03371 -2218.1018
|
||||
550 0.055 0.028733783 -14.866724 115.07399 489.92024 -2218.1018
|
||||
600 0.06 0.028733801 -16.135279 128.57849 458.66654 -2218.1018
|
||||
650 0.065 0.028733804 -17.222838 140.22402 440.11437 -2218.1018
|
||||
700 0.07 0.028733795 -18.154813 149.61295 425.91356 -2218.1018
|
||||
750 0.075 0.028733781 -18.996903 157.5814 412.82654 -2218.1018
|
||||
800 0.08 0.028733768 -19.804249 164.92075 407.77954 -2218.1018
|
||||
850 0.085 0.028733752 -20.579151 171.67278 406.84726 -2218.1018
|
||||
900 0.09 0.028733728 -21.294277 177.67238 399.69633 -2218.1018
|
||||
950 0.095 0.028733715 -21.943945 183.2621 389.92281 -2218.1018
|
||||
1000 0.1 0.02873374 -22.551277 188.99284 383.19592 -2218.1018
|
||||
1050 0.105 0.028733783 -23.120147 194.51391 375.87245 -2218.1018
|
||||
1100 0.11 0.028733792 -23.602325 198.18631 365.37753 -2218.1018
|
||||
1150 0.115 0.028733774 -23.976048 199.04022 354.04863 -2218.1018
|
||||
1200 0.12 0.02873376 -24.31575 198.41999 346.40397 -2218.1018
|
||||
1250 0.125 0.028733759 -24.718347 198.3669 343.1701 -2218.1018
|
||||
1300 0.13 0.028733765 -25.189073 199.57949 336.90052 -2218.1018
|
||||
1350 0.135 0.028733774 -25.650252 201.45897 329.07023 -2218.1018
|
||||
1400 0.14 0.028733785 -26.042702 203.6926 327.97373 -2218.1018
|
||||
1450 0.145 0.028733791 -26.373965 206.80469 327.38747 -2218.1018
|
||||
1500 0.15 0.028733791 -26.691802 211.43923 322.75885 -2218.1018
|
||||
1550 0.155 0.028733794 -27.021573 217.10969 315.55781 -2218.1018
|
||||
1600 0.16 0.028733792 -27.344066 222.16052 310.6743 -2218.1018
|
||||
1650 0.165 0.028733788 -27.640017 225.28449 310.49671 -2218.1018
|
||||
1700 0.17 0.028733803 -27.907241 226.37676 310.9389 -2218.1018
|
||||
1750 0.175 0.028733828 -28.143477 226.31095 313.28034 -2218.1018
|
||||
1800 0.18 0.028733833 -28.363397 226.43633 317.31668 -2218.1018
|
||||
1850 0.185 0.028733811 -28.58153 227.36287 318.98645 -2218.1018
|
||||
1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018
|
||||
1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018
|
||||
2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018
|
||||
Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s
|
||||
99.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96
|
||||
Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31
|
||||
Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46
|
||||
Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01
|
||||
Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13
|
||||
Other | | 0.01268 | | | 0.13
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1956 ave 1956 max 1956 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 19508 ave 19508 max 19508 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 39016 ave 39016 max 39016 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 39016
|
||||
Ave neighs/atom = 78.032
|
||||
Neighbor list builds = 21
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:10
|
||||
|
|
@ -0,0 +1,157 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# fcc nickel 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 3.524
|
||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000523567 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.69
|
||||
|
||||
set group all spin/random 31 0.63
|
||||
500 settings made for spin/random
|
||||
#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
|
||||
|
||||
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 v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 50 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 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.90375
|
||||
ghost atom cutoff = 5.90375
|
||||
binsize = 2.95187, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
|
||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
|
||||
50 0.005 0.028733805 0.25324083 98.741633 -15727.749 -2218.1018
|
||||
100 0.01 0.028733812 -0.37320751 97.073875 11244.373 -2218.1018
|
||||
150 0.015 0.028733819 -1.3971549 94.073447 3250.0517 -2218.1018
|
||||
200 0.02 0.028733825 -2.7238372 89.419944 1838.752 -2218.1018
|
||||
250 0.025 0.028733829 -4.2684428 84.07494 1304.3675 -2218.1018
|
||||
300 0.03 0.028733824 -5.9636712 80.06368 1025.7815 -2218.1018
|
||||
350 0.035 0.02873381 -7.7386326 79.366702 844.49729 -2218.1018
|
||||
400 0.04 0.028733802 -9.5148059 83.052751 715.20758 -2218.1018
|
||||
450 0.045 0.028733806 -11.234935 91.282747 621.75552 -2218.1018
|
||||
500 0.05 0.02873381 -12.875184 103.49836 550.04479 -2218.1018
|
||||
550 0.055 0.028733808 -14.413473 118.16526 495.70417 -2218.1018
|
||||
600 0.06 0.028733803 -15.812466 132.83837 461.35805 -2218.1018
|
||||
650 0.065 0.028733808 -17.061311 145.41049 444.38951 -2218.1018
|
||||
700 0.07 0.028733818 -18.181903 154.83414 438.85866 -2218.1018
|
||||
750 0.075 0.028733823 -19.176259 160.58645 436.90462 -2218.1018
|
||||
800 0.08 0.028733825 -20.035157 163.02829 429.73193 -2218.1018
|
||||
850 0.085 0.028733825 -20.806548 164.4197 419.73763 -2218.1018
|
||||
900 0.09 0.028733829 -21.571419 167.8571 411.59699 -2218.1018
|
||||
950 0.095 0.028733825 -22.365879 175.00875 402.66175 -2218.1018
|
||||
1000 0.1 0.028733821 -23.133464 184.68305 391.05824 -2218.1018
|
||||
1050 0.105 0.028733833 -23.770507 193.83795 379.23354 -2218.1018
|
||||
1100 0.11 0.02873385 -24.249882 200.5039 372.08521 -2218.1018
|
||||
1150 0.115 0.028733864 -24.630489 204.46984 367.92135 -2218.1018
|
||||
1200 0.12 0.028733877 -24.956281 205.96624 363.72367 -2218.1018
|
||||
1250 0.125 0.028733884 -25.227332 205.18503 361.09236 -2218.1018
|
||||
1300 0.13 0.028733877 -25.43568 202.76969 359.10924 -2218.1018
|
||||
1350 0.135 0.028733868 -25.588748 199.85462 358.69556 -2218.1018
|
||||
1400 0.14 0.028733866 -25.723582 197.99165 360.27856 -2218.1018
|
||||
1450 0.145 0.028733851 -25.866283 198.30283 360.46623 -2218.1018
|
||||
1500 0.15 0.028733812 -26.014569 200.95517 354.66722 -2218.1018
|
||||
1550 0.155 0.02873379 -26.192673 205.95485 348.37935 -2218.1018
|
||||
1600 0.16 0.028733795 -26.444059 212.87557 345.53576 -2218.1018
|
||||
1650 0.165 0.028733838 -26.75551 219.86449 338.9224 -2218.1018
|
||||
1700 0.17 0.028733868 -27.068513 224.47868 327.81241 -2218.1018
|
||||
1750 0.175 0.028733862 -27.344118 225.62318 319.85486 -2218.1018
|
||||
1800 0.18 0.028733849 -27.57563 224.07463 320.07064 -2218.1018
|
||||
1850 0.185 0.028733852 -27.774274 221.70618 323.12599 -2218.1018
|
||||
1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018
|
||||
1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018
|
||||
2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018
|
||||
Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s
|
||||
98.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49
|
||||
Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21
|
||||
Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37
|
||||
Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22
|
||||
Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59
|
||||
Other | | 0.004668 | | | 0.12
|
||||
|
||||
Nlocal: 125 ave 132 max 120 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Nghost: 1099 ave 1104 max 1092 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 4876.5 ave 5100 max 4721 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
FullNghs: 9753 ave 10296 max 9362 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 39012
|
||||
Ave neighs/atom = 78.024
|
||||
Neighbor list builds = 21
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
|
|
@ -6,12 +6,12 @@ atom_style spin
|
|||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
|
||||
read_data Norm_randXY_8x8x32.data
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
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
|
||||
|
||||
neighbor 1.0 bin
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil
|
|||
mass 1 58.93
|
||||
|
||||
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 0.3593 1.135028015e-05 1.064568567
|
||||
|
||||
neighbor 1.0 bin
|
||||
|
|
|
|||
|
|
@ -0,0 +1,112 @@
|
|||
LAMMPS (11 May 2018)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
atom_style spin
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
read_data Norm_randXY_8x8x32.data
|
||||
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
8192 atoms
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 check no delay 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 3 all nve/spin lattice yes
|
||||
timestep 0.0001
|
||||
|
||||
# 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
|
||||
|
||||
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
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 10 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
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.49954
|
||||
ghost atom cutoff = 7.49954
|
||||
binsize = 3.74977, bins = 8 8 31
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes
|
||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||
0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429
|
||||
10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688
|
||||
20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487
|
||||
30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502
|
||||
40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204
|
||||
50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027
|
||||
60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498
|
||||
70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824
|
||||
80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072
|
||||
90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915
|
||||
100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845
|
||||
Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms
|
||||
|
||||
Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28
|
||||
Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18
|
||||
Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34
|
||||
Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86
|
||||
Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29
|
||||
Other | | 0.007261 | | | 0.06
|
||||
|
||||
Nlocal: 8192 ave 8192 max 8192 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 14621 ave 14621 max 14621 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 573440 ave 573440 max 573440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1146880
|
||||
Ave neighs/atom = 140
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:12
|
||||
|
|
@ -0,0 +1,112 @@
|
|||
LAMMPS (11 May 2018)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
atom_style spin
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
read_data Norm_randXY_8x8x32.data
|
||||
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
reading atoms ...
|
||||
8192 atoms
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 check no delay 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 3 all nve/spin lattice yes
|
||||
timestep 0.0001
|
||||
|
||||
# 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
|
||||
|
||||
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
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 10 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
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.49954
|
||||
ghost atom cutoff = 7.49954
|
||||
binsize = 3.74977, bins = 8 8 31
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes
|
||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||
0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507
|
||||
10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698
|
||||
20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487
|
||||
30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505
|
||||
40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198
|
||||
50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035
|
||||
60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645
|
||||
70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243
|
||||
80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068
|
||||
90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917
|
||||
100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851
|
||||
Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms
|
||||
|
||||
Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s
|
||||
98.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39
|
||||
Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73
|
||||
Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81
|
||||
Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00
|
||||
Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00
|
||||
Other | | 0.002962 | | | 0.08
|
||||
|
||||
Nlocal: 2048 ave 2095 max 1981 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Nghost: 5765 ave 5832 max 5718 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Neighs: 143360 ave 146361 max 139058 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
FullNghs: 286720 ave 293300 max 277340 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
|
||||
Total # of neighbors = 1146880
|
||||
Ave neighs/atom = 140
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:03
|
||||
|
|
@ -0,0 +1,117 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# start a spin-lattice simulation from a data file
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
read_restart restart_hcp_cobalt.equil
|
||||
restoring atom style spin from restart
|
||||
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
restoring pair style spin/exchange from restart
|
||||
500 atoms
|
||||
|
||||
# setting mass, mag. moments, and interactions
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 check no delay 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 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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.49954
|
||||
ghost atom cutoff = 7.49954
|
||||
binsize = 3.74977, bins = 4 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes
|
||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||
1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043
|
||||
1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055
|
||||
1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997
|
||||
1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551
|
||||
1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047
|
||||
1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701
|
||||
1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725
|
||||
1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183
|
||||
1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653
|
||||
1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117
|
||||
1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104
|
||||
Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms
|
||||
|
||||
Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87
|
||||
Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62
|
||||
Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70
|
||||
Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96
|
||||
Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73
|
||||
Other | | 0.0009537 | | | 0.11
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2534 ave 2534 max 2534 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 36500 ave 36500 max 36500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 73000 ave 73000 max 73000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 73000
|
||||
Ave neighs/atom = 146
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,118 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# start a spin-lattice simulation from a data file
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
read_restart restart_hcp_cobalt.equil
|
||||
WARNING: Restart file used different # of processors (../read_restart.cpp:723)
|
||||
restoring atom style spin from restart
|
||||
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
restoring pair style spin/exchange from restart
|
||||
500 atoms
|
||||
|
||||
# setting mass, mag. moments, and interactions
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 check no delay 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 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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.49954
|
||||
ghost atom cutoff = 7.49954
|
||||
binsize = 3.74977, bins = 4 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes
|
||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||
1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003
|
||||
1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055
|
||||
1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997
|
||||
1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552
|
||||
1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049
|
||||
1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703
|
||||
1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724
|
||||
1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179
|
||||
1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465
|
||||
1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112
|
||||
1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101
|
||||
Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms
|
||||
|
||||
Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s
|
||||
98.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97
|
||||
Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28
|
||||
Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45
|
||||
Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66
|
||||
Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52
|
||||
Other | | 0.0003686 | | | 0.12
|
||||
|
||||
Nlocal: 125 ave 129 max 120 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Nghost: 1387 ave 1392 max 1383 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 9125 ave 9428 max 8740 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
FullNghs: 18250 ave 18834 max 17520 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 73000
|
||||
Ave neighs/atom = 146
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,119 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# fcc cobalt in a 3d periodic box
|
||||
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice hcp 2.5071
|
||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.00027585 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
set group all spin/random 31 1.72
|
||||
500 settings made for spin/random
|
||||
|
||||
pair_style spin/exchange 4.0
|
||||
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
|
||||
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 100.0 0.01 21
|
||||
|
||||
fix 3 all nve/spin lattice no
|
||||
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 100
|
||||
|
||||
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
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 4.1
|
||||
ghost atom cutoff = 4.1
|
||||
binsize = 2.05, bins = 7 11 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
|
||||
Step Time v_magnorm v_emag Temp TotEng
|
||||
0 0 0.076558814 1.7982359 0 1.7982359
|
||||
100 0.01 0.079107243 0.56368447 0 0.56368447
|
||||
200 0.02 0.08225862 -0.42421042 0 -0.42421042
|
||||
300 0.03 0.08397714 -1.4964948 0 -1.4964948
|
||||
400 0.04 0.084704989 -2.6740652 0 -2.6740652
|
||||
500 0.05 0.087486342 -4.2043382 0 -4.2043382
|
||||
600 0.06 0.09187261 -5.6687169 0 -5.6687169
|
||||
700 0.07 0.096925249 -6.937499 0 -6.937499
|
||||
800 0.08 0.098988236 -8.2456715 0 -8.2456715
|
||||
900 0.09 0.10434092 -10.111953 0 -10.111953
|
||||
1000 0.1 0.10612006 -11.811027 0 -11.811027
|
||||
Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.35178 | 0.35178 | 0.35178 | 0.0 | 13.52
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 0.55
|
||||
Output | 1.2046 | 1.2046 | 1.2046 | 0.0 | 46.29
|
||||
Modify | 1.0274 | 1.0274 | 1.0274 | 0.0 | 39.48
|
||||
Other | | 0.004006 | | | 0.15
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1221 ave 1221 max 1221 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 10000 ave 10000 max 10000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 10000
|
||||
Ave neighs/atom = 20
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
write_restart restart_hcp_cobalt.equil
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:02
|
||||
|
|
@ -0,0 +1,119 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# fcc cobalt in a 3d periodic box
|
||||
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice hcp 2.5071
|
||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000257969 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
set group all spin/random 31 1.72
|
||||
500 settings made for spin/random
|
||||
|
||||
pair_style spin/exchange 4.0
|
||||
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
|
||||
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 100.0 0.01 21
|
||||
|
||||
fix 3 all nve/spin lattice no
|
||||
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 100
|
||||
|
||||
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
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 4.1
|
||||
ghost atom cutoff = 4.1
|
||||
binsize = 2.05, bins = 7 11 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes
|
||||
Step Time v_magnorm v_emag Temp TotEng
|
||||
0 0 0.076558814 1.7982359 0 1.7982359
|
||||
100 0.01 0.081414414 0.70545723 0 0.70545723
|
||||
200 0.02 0.084519539 -0.33171078 0 -0.33171078
|
||||
300 0.03 0.089334139 -1.3988283 0 -1.3988283
|
||||
400 0.04 0.092873722 -2.8519371 0 -2.8519371
|
||||
500 0.05 0.0970839 -4.1531164 0 -4.1531164
|
||||
600 0.06 0.099626132 -5.7993765 0 -5.7993765
|
||||
700 0.07 0.10467169 -7.3011333 0 -7.3011333
|
||||
800 0.08 0.10893493 -8.6918141 0 -8.6918141
|
||||
900 0.09 0.11389657 -10.236174 0 -10.236174
|
||||
1000 0.1 0.1180057 -11.896933 0 -11.896933
|
||||
Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s
|
||||
98.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.08972 | 0.090456 | 0.091872 | 0.3 | 8.61
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.016958 | 0.018047 | 0.019791 | 0.8 | 1.72
|
||||
Output | 0.36286 | 0.37483 | 0.38975 | 1.6 | 35.69
|
||||
Modify | 0.55131 | 0.56541 | 0.57702 | 1.3 | 53.84
|
||||
Other | | 0.001374 | | | 0.13
|
||||
|
||||
Nlocal: 125 ave 125 max 125 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 597.5 ave 600 max 595 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 2500 ave 2500 max 2500 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 10000
|
||||
Ave neighs/atom = 20
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
write_restart restart_hcp_cobalt.equil
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:01
|
||||
Loading…
Reference in New Issue