make SPIN package examples consistent with other examples and add reference logs

This commit is contained in:
Axel Kohlmeyer 2018-06-27 14:06:56 -04:00
parent 3549345830
commit d3b83885d1
20 changed files with 4170 additions and 9 deletions

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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