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Commit JT 111919

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- generated fresh log. files in examples
- corrected some of the examples
This commit is contained in:
julient31
2019-11-19 15:50:56 -07:00
parent a0c51b40b9
commit b4ba356f7b
65 changed files with 10439 additions and 4514 deletions
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5
examples/SPIN/bfo/in.spin.bfo
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@ -1,9 +1,7 @@
# layer sc iron atoms (in the [001] plane) in bismuth oxide
clear
units metal
atom_style spin
dimension 3
boundary p p f
@ -18,7 +16,6 @@ create_atoms 1 box
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
@ -53,4 +50,4 @@ thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 500

212
examples/SPIN/bfo/log.11May18.spin.bfo.g++.1
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@ -1,212 +0,0 @@
LAMMPS (11 May 2018)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
clear
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
Time spent = 0.0013566 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice no
timestep 0.0002
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 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 5000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes
Step Time v_magnorm v_emag Temp TotEng
0 0 0.010071723 -0.13298298 0 -0.12034311
50 0.01 0.0098643821 -1.3898985 0 -1.3772103
100 0.02 0.0096526211 -2.6381677 0 -2.6254222
150 0.03 0.0094342235 -3.8784006 0 -3.8656019
200 0.04 0.0092074832 -5.111441 0 -5.0986001
250 0.05 0.0089713115 -6.3380611 0 -6.3251904
300 0.06 0.0087256081 -7.5587787 0 -7.5458894
350 0.07 0.0084715548 -8.7738491 0 -8.7609521
400 0.08 0.008211486 -9.9833855 0 -9.9704932
450 0.09 0.0079483243 -11.18751 0 -11.174637
500 0.1 0.0076849713 -12.386462 0 -12.37362
550 0.11 0.007424064 -13.580633 0 -13.567832
600 0.12 0.0071680699 -14.770519 0 -14.757759
650 0.13 0.0069192726 -15.956579 0 -15.943853
700 0.14 0.0066793495 -17.139049 0 -17.126343
750 0.15 0.0064488038 -18.317803 0 -18.305099
800 0.16 0.0062267571 -19.492336 0 -19.479616
850 0.17 0.0060112235 -20.661925 0 -20.649176
900 0.18 0.0057995251 -21.825931 0 -21.813141
950 0.19 0.0055886511 -22.98413 0 -22.971297
1000 0.2 0.0053757923 -24.136967 0 -24.124095
1050 0.21 0.0051592263 -25.285621 0 -25.272717
1100 0.22 0.0049391661 -26.431928 0 -26.419004
1150 0.23 0.0047179149 -27.578212 0 -27.565281
1200 0.24 0.0044991004 -28.727051 0 -28.714128
1250 0.25 0.0042864034 -29.880967 0 -29.868062
1300 0.26 0.0040824475 -31.042054 0 -31.029173
1350 0.27 0.0038883007 -32.21165 0 -32.198795
1400 0.28 0.0037036595 -33.390159 0 -33.377326
1450 0.29 0.0035274815 -34.577121 0 -34.564302
1500 0.3 0.0033587207 -35.771483 0 -35.758672
1550 0.31 0.0031969501 -36.971996 0 -36.95919
1600 0.32 0.0030429081 -38.177601 0 -38.164801
1650 0.33 0.0028989804 -39.387757 0 -39.374962
1700 0.34 0.0027692024 -40.602665 0 -40.589873
1750 0.35 0.0026581403 -41.823341 0 -41.81054
1800 0.36 0.0025686991 -43.05145 0 -43.038628
1850 0.37 0.002500124 -44.288966 0 -44.276111
1900 0.38 0.0024477804 -45.537752 0 -45.52486
1950 0.39 0.0024050049 -46.799255 0 -46.786336
2000 0.4 0.0023657031 -48.074388 0 -48.061466
2050 0.41 0.0023260844 -49.363587 0 -49.350695
2100 0.42 0.0022848329 -50.666866 0 -50.654039
2150 0.43 0.0022419759 -51.983781 0 -51.971055
2200 0.44 0.0021972506 -53.31336 0 -53.300764
2250 0.45 0.0021488322 -54.654121 0 -54.641676
2300 0.46 0.0020929483 -56.004207 0 -55.991918
2350 0.47 0.0020244601 -57.361586 0 -57.349442
2400 0.48 0.001938225 -58.72428 0 -58.712247
2450 0.49 0.0018309419 -60.09064 0 -60.078671
2500 0.5 0.0017030436 -61.459658 0 -61.447705
2550 0.51 0.0015599449 -62.831213 0 -62.819237
2600 0.52 0.0014117554 -64.206088 0 -64.194074
2650 0.53 0.0012709942 -65.585701 0 -65.573657
2700 0.54 0.0011490452 -66.971565 0 -66.959515
2750 0.55 0.001053009 -68.364663 0 -68.352635
2800 0.56 0.00098415327 -69.765002 0 -69.753017
2850 0.57 0.00093809306 -71.171532 0 -71.159598
2900 0.58 0.00090656933 -72.58234 0 -72.570459
2950 0.59 0.00088069677 -73.994931 0 -73.983099
3000 0.6 0.00085472643 -75.406507 0 -75.39472
3050 0.61 0.00082842902 -76.814319 0 -76.802575
3100 0.62 0.00080642618 -78.216074 0 -78.204373
3150 0.63 0.00079463972 -79.610246 0 -79.598589
3200 0.64 0.0007962304 -80.996103 0 -80.984494
3250 0.65 0.00080980411 -82.37346 0 -82.361903
3300 0.66 0.00083070982 -83.742356 0 -83.730855
3350 0.67 0.00085389185 -85.102808 0 -85.091374
3400 0.68 0.00087624091 -86.454619 0 -86.443259
3450 0.69 0.00089741986 -87.797089 0 -87.785814
3500 0.7 0.00091910796 -89.12875 0 -89.117567
3550 0.71 0.00094318459 -90.447312 0 -90.436232
3600 0.72 0.00096989367 -91.750008 0 -91.739046
3650 0.73 0.00099713096 -93.034224 0 -93.023402
3700 0.74 0.0010212995 -94.298186 0 -94.287529
3750 0.75 0.0010391164 -95.5414 0 -95.530926
3800 0.76 0.0010491462 -96.764626 0 -96.754338
3850 0.77 0.0010521238 -97.969346 0 -97.95923
3900 0.78 0.0010500324 -99.156875 0 -99.146899
3950 0.79 0.0010447043 -100.32743 0 -100.31756
4000 0.8 0.0010368986 -101.4796 0 -101.46978
4050 0.81 0.0010263632 -102.61044 0 -102.60064
4100 0.82 0.0010126933 -103.71619 0 -103.70639
4150 0.83 0.00099631895 -104.79338 0 -104.78358
4200 0.84 0.0009789075 -105.8398 0 -105.82998
4250 0.85 0.00096287608 -106.85496 0 -106.84515
4300 0.86 0.00095034023 -107.84011 0 -107.83029
4350 0.87 0.00094219078 -108.7976 0 -108.78778
4400 0.88 0.00093779428 -109.73016 0 -109.72031
4450 0.89 0.0009354459 -110.63996 0 -110.63008
4500 0.9 0.00093342614 -111.52805 0 -111.51812
4550 0.91 0.0009311077 -112.39417 0 -112.38416
4600 0.92 0.00092926689 -113.23706 0 -113.22697
4650 0.93 0.00092921566 -114.05512 0 -114.04495
4700 0.94 0.00093142598 -114.84701 0 -114.83675
4750 0.95 0.00093479851 -115.61197 0 -115.60164
4800 0.96 0.0009369799 -116.3499 0 -116.33951
4850 0.97 0.00093516768 -117.06128 0 -117.05084
4900 0.98 0.00092684411 -117.74695 0 -117.73645
4950 0.99 0.00091046222 -118.40798 0 -118.39742
5000 1 0.00088619957 -119.04554 0 -119.03492
Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms
Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 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 | 24.227 | 24.227 | 24.227 | 0.0 | 18.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.06
Output | 39.796 | 39.796 | 39.796 | 0.0 | 31.02
Modify | 64.112 | 64.112 | 64.112 | 0.0 | 49.97
Other | | 0.08788 | | | 0.07
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:02:08

212
examples/SPIN/bfo/log.11May18.spin.bfo.g++.4
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@ -1,212 +0,0 @@
LAMMPS (11 May 2018)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
clear
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
Time spent = 0.000355959 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice no
timestep 0.0002
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 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 5000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes
Step Time v_magnorm v_emag Temp TotEng
0 0 0.010071723 -0.13298298 0 -0.12034311
50 0.01 0.0098643821 -1.3898985 0 -1.3772103
100 0.02 0.009652621 -2.6381677 0 -2.6254222
150 0.03 0.0094342234 -3.8784007 0 -3.8656019
200 0.04 0.009207483 -5.1114411 0 -5.0986001
250 0.05 0.0089713114 -6.3380611 0 -6.3251904
300 0.06 0.0087256079 -7.5587787 0 -7.5458894
350 0.07 0.0084715546 -8.7738491 0 -8.7609521
400 0.08 0.0082114858 -9.9833855 0 -9.9704932
450 0.09 0.0079483242 -11.18751 0 -11.174637
500 0.1 0.0076849711 -12.386462 0 -12.37362
550 0.11 0.0074240638 -13.580633 0 -13.567832
600 0.12 0.0071680697 -14.770519 0 -14.757759
650 0.13 0.0069192724 -15.956579 0 -15.943853
700 0.14 0.0066793493 -17.139049 0 -17.126343
750 0.15 0.0064488035 -18.317803 0 -18.305099
800 0.16 0.0062267569 -19.492336 0 -19.479616
850 0.17 0.0060112233 -20.661925 0 -20.649176
900 0.18 0.005799525 -21.825931 0 -21.813141
950 0.19 0.0055886511 -22.98413 0 -22.971297
1000 0.2 0.0053757923 -24.136967 0 -24.124095
1050 0.21 0.0051592265 -25.285621 0 -25.272717
1100 0.22 0.0049391664 -26.431928 0 -26.419004
1150 0.23 0.0047179153 -27.578212 0 -27.565281
1200 0.24 0.0044991009 -28.727051 0 -28.714128
1250 0.25 0.0042864039 -29.880967 0 -29.868062
1300 0.26 0.004082448 -31.042054 0 -31.029174
1350 0.27 0.0038883012 -32.21165 0 -32.198795
1400 0.28 0.0037036599 -33.390159 0 -33.377326
1450 0.29 0.0035274817 -34.577121 0 -34.564302
1500 0.3 0.0033587208 -35.771483 0 -35.758672
1550 0.31 0.0031969501 -36.971996 0 -36.95919
1600 0.32 0.0030429079 -38.177601 0 -38.164801
1650 0.33 0.0028989801 -39.387757 0 -39.374962
1700 0.34 0.0027692022 -40.602666 0 -40.589873
1750 0.35 0.0026581401 -41.823341 0 -41.81054
1800 0.36 0.002568699 -43.05145 0 -43.038628
1850 0.37 0.0025001242 -44.288966 0 -44.276111
1900 0.38 0.0024477808 -45.537752 0 -45.52486
1950 0.39 0.0024050056 -46.799255 0 -46.786336
2000 0.4 0.002365704 -48.074388 0 -48.061466
2050 0.41 0.0023260854 -49.363587 0 -49.350695
2100 0.42 0.002284834 -50.666866 0 -50.654039
2150 0.43 0.0022419771 -51.983781 0 -51.971055
2200 0.44 0.0021972518 -53.31336 0 -53.300764
2250 0.45 0.0021488333 -54.654121 0 -54.641676
2300 0.46 0.0020929494 -56.004207 0 -55.991918
2350 0.47 0.0020244612 -57.361586 0 -57.349441
2400 0.48 0.0019382262 -58.72428 0 -58.712247
2450 0.49 0.001830943 -60.090639 0 -60.078671
2500 0.5 0.0017030446 -61.459658 0 -61.447704
2550 0.51 0.0015599459 -62.831213 0 -62.819237
2600 0.52 0.0014117562 -64.206088 0 -64.194074
2650 0.53 0.001270995 -65.5857 0 -65.573657
2700 0.54 0.001149046 -66.971565 0 -66.959515
2750 0.55 0.0010530098 -68.364663 0 -68.352635
2800 0.56 0.00098415418 -69.765002 0 -69.753017
2850 0.57 0.00093809402 -71.171532 0 -71.159598
2900 0.58 0.00090657031 -72.58234 0 -72.570459
2950 0.59 0.00088069773 -73.994931 0 -73.983099
3000 0.6 0.00085472731 -75.406507 0 -75.39472
3050 0.61 0.00082842975 -76.814319 0 -76.802575
3100 0.62 0.00080642669 -78.216074 0 -78.204373
3150 0.63 0.00079464 -79.610246 0 -79.59859
3200 0.64 0.00079623049 -80.996103 0 -80.984494
3250 0.65 0.00080980416 -82.373461 0 -82.361903
3300 0.66 0.00083070997 -83.742356 0 -83.730856
3350 0.67 0.00085389223 -85.102809 0 -85.091374
3400 0.68 0.00087624159 -86.454619 0 -86.44326
3450 0.69 0.00089742086 -87.79709 0 -87.785815
3500 0.7 0.00091910931 -89.12875 0 -89.117568
3550 0.71 0.00094318635 -90.447312 0 -90.436233
3600 0.72 0.00096989594 -91.750008 0 -91.739047
3650 0.73 0.00099713386 -93.034224 0 -93.023403
3700 0.74 0.0010213031 -94.298186 0 -94.287529
3750 0.75 0.0010391209 -95.541401 0 -95.530926
3800 0.76 0.0010491514 -96.764626 0 -96.754339
3850 0.77 0.0010521296 -97.969347 0 -97.959231
3900 0.78 0.0010500386 -99.156876 0 -99.146899
3950 0.79 0.0010447106 -100.32743 0 -100.31756
4000 0.8 0.0010369046 -101.4796 0 -101.46978
4050 0.81 0.0010263688 -102.61044 0 -102.60064
4100 0.82 0.0010126985 -103.71619 0 -103.70639
4150 0.83 0.00099632366 -104.79338 0 -104.78358
4200 0.84 0.00097891183 -105.8398 0 -105.82998
4250 0.85 0.00096288003 -106.85496 0 -106.84515
4300 0.86 0.00095034371 -107.84011 0 -107.83029
4350 0.87 0.00094219371 -108.7976 0 -108.78778
4400 0.88 0.00093779663 -109.73016 0 -109.72031
4450 0.89 0.00093544766 -110.63996 0 -110.63008
4500 0.9 0.00093342739 -111.52805 0 -111.51812
4550 0.91 0.00093110855 -112.39417 0 -112.38416
4600 0.92 0.00092926746 -113.23706 0 -113.22697
4650 0.93 0.00092921608 -114.05512 0 -114.04495
4700 0.94 0.0009314263 -114.84701 0 -114.83675
4750 0.95 0.0009347987 -115.61197 0 -115.60164
4800 0.96 0.00093697985 -116.3499 0 -116.33951
4850 0.97 0.00093516726 -117.06128 0 -117.05084
4900 0.98 0.00092684316 -117.74695 0 -117.73645
4950 0.99 0.00091046061 -118.40798 0 -118.39742
5000 1 0.00088619727 -119.04554 0 -119.03492
Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms
Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s
98.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.2804 | 6.3487 | 6.4569 | 2.7 | 17.09
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.15385 | 0.27957 | 0.36215 | 14.6 | 0.75
Output | 10.573 | 10.784 | 10.994 | 4.8 | 29.03
Modify | 19.48 | 19.707 | 19.925 | 3.7 | 53.06
Other | | 0.02255 | | | 0.06
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:37

167
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 Normal file
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@ -0,0 +1,167 @@
LAMMPS (30 Oct 2019)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00234604 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice frozen
timestep 0.0002
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
#thermo_style custom step time v_magnorm v_emag temp etotal
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622
10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593
20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216
30 0.006 0.0099474775 -0.87359358 0 -0.88473539 0 -0.87359358
40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034
50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538
60 0.012 0.0098220536 -1.6252482 0 -1.6365919 0 -1.6252482
70 0.014 0.0097798824 -1.8750914 0 -1.8865086 0 -1.8750914
80 0.016 0.0097374974 -2.1245886 0 -2.1360814 0 -2.1245886
90 0.018 0.0096948809 -2.3737458 0 -2.3853154 0 -2.3737458
100 0.02 0.009652016 -2.6225698 0 -2.6342168 0 -2.6225698
110 0.022 0.0096088867 -2.8710677 0 -2.8827919 0 -2.8710677
120 0.024 0.0095654777 -3.1192468 0 -3.1310475 0 -3.1192468
130 0.026 0.0095217747 -3.367115 0 -3.3789906 0 -3.367115
140 0.028 0.0094777639 -3.61468 0 -3.6266285 0 -3.61468
150 0.03 0.0094334324 -3.8619496 0 -3.8739683 0 -3.8619496
160 0.032 0.0093887681 -4.1089316 0 -4.1210173 0 -4.1089316
170 0.034 0.0093437598 -4.3556334 0 -4.3677824 0 -4.3556334
180 0.036 0.0092983974 -4.6020625 0 -4.6142704 0 -4.6020625
190 0.038 0.0092526719 -4.8482255 0 -4.8604877 0 -4.8482255
200 0.04 0.0092065757 -5.0941291 0 -5.1064403 0 -5.0941291
210 0.042 0.0091601026 -5.3397792 0 -5.3521339 0 -5.3397792
220 0.044 0.0091132479 -5.5851813 0 -5.5975736 0 -5.5851813
230 0.046 0.009066009 -5.8303404 0 -5.842764 0 -5.8303404
240 0.048 0.0090183848 -6.0752609 0 -6.0877092 0 -6.0752609
250 0.05 0.0089703766 -6.3199467 0 -6.3324129 0 -6.3199467
260 0.052 0.0089219875 -6.5644011 0 -6.5768782 0 -6.5644011
270 0.054 0.008873223 -6.808627 0 -6.8211078 0 -6.808627
280 0.056 0.0088240907 -7.0526266 0 -7.0651038 0 -7.0526266
290 0.058 0.0087746007 -7.296402 0 -7.3088682 0 -7.296402
300 0.06 0.0087247649 -7.5399545 0 -7.5524024 0 -7.5399545
310 0.062 0.0086745977 -7.7832854 0 -7.7957077 0 -7.7832854
320 0.064 0.0086241151 -8.0263956 0 -8.038785 0 -8.0263956
330 0.066 0.0085733351 -8.2692858 0 -8.281635 0 -8.2692858
340 0.068 0.0085222773 -8.5119564 0 -8.5242586 0 -8.5119564
350 0.07 0.0084709628 -8.7544078 0 -8.7666562 0 -8.7544078
360 0.072 0.0084194137 -8.9966403 0 -9.0088285 0 -8.9966403
370 0.074 0.0083676531 -9.2386543 0 -9.2507761 0 -9.2386543
380 0.076 0.0083157047 -9.4804501 0 -9.4924997 0 -9.4804501
390 0.078 0.0082635926 -9.7220281 0 -9.7340001 0 -9.7220281
400 0.08 0.0082113413 -9.9633888 0 -9.9752784 0 -9.9633888
410 0.082 0.0081589748 -10.204533 0 -10.216336 0 -10.204533
420 0.084 0.0081065174 -10.445462 0 -10.457173 0 -10.445462
430 0.086 0.0080539926 -10.686176 0 -10.697793 0 -10.686176
440 0.088 0.0080014236 -10.926676 0 -10.938197 0 -10.926676
450 0.09 0.007948833 -11.166966 0 -11.178387 0 -11.166966
460 0.092 0.0078962428 -11.407045 0 -11.418366 0 -11.407045
470 0.094 0.0078436745 -11.646917 0 -11.658136 0 -11.646917
480 0.096 0.0077911488 -11.886583 0 -11.8977 0 -11.886583
490 0.098 0.0077386861 -12.126047 0 -12.137063 0 -12.126047
500 0.1 0.0076863063 -12.365311 0 -12.376226 0 -12.365311
Loop time of 19.2298 on 1 procs for 500 steps with 5780 atoms
Performance: 0.449 ns/day, 53.416 hours/ns, 26.001 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 27.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.21
Output | 0.060013 | 0.060013 | 0.060013 | 0.0 | 0.31
Modify | 13.82 | 13.82 | 13.82 | 0.0 | 71.87
Other | | 0.03928 | | | 0.20
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19

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LAMMPS (30 Oct 2019)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.000843048 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice frozen
timestep 0.0002
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
#thermo_style custom step time v_magnorm v_emag temp etotal
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622
10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593
20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216
30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359
40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034
50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538
60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482
70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914
80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886
90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458
100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698
110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677
120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469
130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115
140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468
150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496
160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316
170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335
180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625
190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255
200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291
210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792
220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813
230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404
240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609
250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467
260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011
270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627
280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266
290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402
300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545
310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854
320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956
330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858
340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564
350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078
360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403
370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543
380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501
390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281
400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888
410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533
420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462
430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176
440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676
450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966
460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045
470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917
480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583
490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047
500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311
Loop time of 5.69323 on 4 procs for 500 steps with 5780 atoms
Performance: 1.518 ns/day, 15.815 hours/ns, 87.824 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2634 | 1.2866 | 1.3017 | 1.3 | 22.60
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.17396 | 0.18913 | 0.21531 | 3.6 | 3.32
Output | 0.020815 | 0.021116 | 0.021569 | 0.2 | 0.37
Modify | 4.1846 | 4.1875 | 4.1896 | 0.1 | 73.55
Other | | 0.008815 | | | 0.15
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

142
examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1
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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

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examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4
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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

142
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 Normal file
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LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.00110412 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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 1 all custom 100 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) = 5.718 | 5.718 | 5.718 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2372.6129
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2372.6129
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2372.6129
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2372.6129
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2372.6129
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2372.6129
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2372.6129
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2372.6129
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2372.6129
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2372.6129
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2372.6129
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2372.6129
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2372.6129
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2372.6129
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2372.6129
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2372.6129
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2372.6129
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2372.6129
Loop time of 5.66302 on 1 procs for 1000 steps with 500 atoms
Performance: 1.526 ns/day, 15.731 hours/ns, 176.584 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 50.41
Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.22
Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.74
Output | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02
Modify | 2.7441 | 2.7441 | 2.7441 | 0.0 | 48.46
Other | | 0.008486 | | | 0.15
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: 0:00:05

142
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 Normal file
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LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.00073719 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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 1 all custom 100 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) = 5.664 | 5.664 | 5.664 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129
100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129
150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129
200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129
250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129
300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129
350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129
400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129
450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129
500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129
550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129
600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129
650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129
700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129
750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129
800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129
850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129
900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
Loop time of 3.36398 on 4 procs for 1000 steps with 500 atoms
Performance: 2.568 ns/day, 9.344 hours/ns, 297.267 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67186 | 0.78327 | 0.87877 | 8.5 | 23.28
Neigh | 0.0027554 | 0.0033352 | 0.0038562 | 0.7 | 0.10
Comm | 0.20661 | 0.30174 | 0.41594 | 14.1 | 8.97
Output | 0.0007627 | 0.00084305 | 0.0010374 | 0.0 | 0.03
Modify | 2.2674 | 2.2712 | 2.2779 | 0.3 | 67.52
Other | | 0.003571 | | | 0.11
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: 0:00:03

2
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -57,4 +57,4 @@ thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 20000
run 1000

318
examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1
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@ -1,318 +0,0 @@
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

318
examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4
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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

219
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LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.000491858 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#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 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 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp press etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.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 = 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) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm v_emag Temp Press TotEng
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2191.5266
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2192.6673
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2193.7707
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2194.8376
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2195.8697
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2196.8696
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2197.8404
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2198.7846
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2199.7028
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2200.5936
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2201.4546
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2202.2836
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2203.08
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2203.8457
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2204.5843
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2205.3015
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2206.0035
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2206.6955
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2207.3807
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2208.0582
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2208.7235
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2209.3704
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2209.9931
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2210.5885
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2211.1572
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2211.7031
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2212.2321
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2212.7508
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2213.2644
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2213.7764
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2214.2875
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2214.7966
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2215.3011
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2215.7983
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2216.286
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2216.763
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2217.2292
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2217.6857
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2218.1336
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2218.5743
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2219.0083
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2219.4355
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2219.8551
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2220.266
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2220.6671
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2221.0575
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2221.4371
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2221.8064
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2222.1664
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2222.5187
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2222.8652
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2223.2075
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2223.5467
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2223.8833
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2224.2166
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2224.5456
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2224.8688
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2225.1846
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2225.492
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2225.7906
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2226.0806
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2226.3626
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2226.6376
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2226.9064
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2227.1692
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2227.4258
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2227.6754
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2227.9175
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2228.1522
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2228.3797
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2228.6011
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2228.8175
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2229.0301
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2229.2396
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2229.4468
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2229.6522
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2229.8564
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2230.06
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2230.2638
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2230.4682
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2230.6737
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2230.8804
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2231.0884
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2231.2974
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2231.5072
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2231.7177
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2231.9286
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2232.1393
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2232.3495
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2232.5582
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2232.7645
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2232.9672
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2233.1648
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2233.3559
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2233.5392
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2233.7136
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2233.8785
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2234.0336
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2234.1794
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2234.3168
Loop time of 5.86376 on 1 procs for 1000 steps with 500 atoms
Performance: 1.473 ns/day, 16.288 hours/ns, 170.539 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.9866 | 2.9866 | 2.9866 | 0.0 | 50.93
Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 0.27
Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.78
Output | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.19
Modify | 2.7957 | 2.7957 | 2.7957 | 0.0 | 47.68
Other | | 0.008332 | | | 0.14
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2442 ave 2442 max 2442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27581 ave 27581 max 27581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 55162 ave 55162 max 55162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 55162
Ave neighs/atom = 110.324
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

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LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.000671148 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#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 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 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp press etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.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 = 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) = 7.814 | 7.814 | 7.815 Mbytes
Step Time v_magnorm v_emag Temp Press TotEng
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478
10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261
20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655
30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672
40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323
50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628
60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612
70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306
80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773
90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689
100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773
110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357
120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626
130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575
140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215
150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569
160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677
170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587
180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354
190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023
200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613
210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115
220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498
230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722
240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756
250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588
260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232
270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718
280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087
290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371
300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759
310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275
320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851
330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289
340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871
350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802
360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687
370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524
380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301
390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003
400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614
410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128
420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544
430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869
440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109
450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268
460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347
470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343
480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253
490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076
500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814
510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147
520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051
530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564
540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014
550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405
560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736
570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003
580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52
590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316
600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347
610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287
620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139
630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905
640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593
650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205
660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746
670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219
680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627
690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973
700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265
710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511
720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724
730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917
740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103
750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829
760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485
770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685
780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882
790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066
800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226
810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352
820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434
830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469
840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452
850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379
860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249
870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306
880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809
890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65
900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136
910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728
920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285
930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822
940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348
950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871
960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396
970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925
980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455
990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984
1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508
Loop time of 4.82687 on 4 procs for 1000 steps with 500 atoms
Performance: 1.790 ns/day, 13.408 hours/ns, 207.173 timesteps/s
97.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1741 | 1.3056 | 1.4605 | 11.5 | 27.05
Neigh | 0.0042465 | 0.0048378 | 0.0051758 | 0.5 | 0.10
Comm | 0.31356 | 0.406 | 0.47906 | 11.6 | 8.41
Output | 0.0090122 | 0.0094153 | 0.010493 | 0.6 | 0.20
Modify | 3.0298 | 3.0936 | 3.1534 | 3.4 | 64.09
Other | | 0.007349 | | | 0.15
Nlocal: 125 ave 136 max 119 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 1324 ave 1331 max 1310 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 6897.25 ave 7552 max 6604 min
Histogram: 2 1 0 0 0 0 0 0 0 1
FullNghs: 13794.5 ave 15117 max 13164 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 55178
Ave neighs/atom = 110.356
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

4
examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
View File

@ -11,7 +11,7 @@ boundary p p p
atom_modify map array
lattice bcc 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
create_atoms 1 box
@ -56,4 +56,4 @@ thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 100

4
examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
View File

@ -11,7 +11,7 @@ boundary p p p
atom_modify map array
lattice bcc 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
create_atoms 1 box
@ -58,4 +58,4 @@ thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 100

4
examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
View File

@ -11,7 +11,7 @@ boundary p p p
atom_modify map array
lattice bcc 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
create_atoms 1 box
@ -59,4 +59,4 @@ thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 100

125
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 Normal file
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@ -0,0 +1,125 @@
LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00068903 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/cut 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/cut, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15558.423 -15515.394
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15553.81 -15515.394
Loop time of 9.81833 on 1 procs for 100 steps with 3456 atoms
Performance: 0.088 ns/day, 272.731 hours/ns, 10.185 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5684 | 4.5684 | 4.5684 | 0.0 | 46.53
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.23
Output | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 0.06
Modify | 5.2097 | 5.2097 | 5.2097 | 0.0 | 53.06
Other | | 0.01171 | | | 0.12
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7289 ave 7289 max 7289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 290304 ave 290304 max 290304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 580608 ave 580608 max 580608 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

125
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 Normal file
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@ -0,0 +1,125 @@
LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00121498 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/cut 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/cut, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394
Loop time of 4.21054 on 4 procs for 100 steps with 3456 atoms
Performance: 0.205 ns/day, 116.959 hours/ns, 23.750 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5515 | 1.5909 | 1.6287 | 2.8 | 37.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.1219 | 0.15371 | 0.18852 | 8.1 | 3.65
Output | 0.0032659 | 0.0032846 | 0.0033138 | 0.0 | 0.08
Modify | 2.4491 | 2.4549 | 2.4589 | 0.3 | 58.30
Other | | 0.007701 | | | 0.18
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3785 ave 3785 max 3785 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 72576 ave 72576 max 72576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 145152 ave 145152 max 145152 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

135
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 Normal file
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@ -0,0 +1,135 @@
LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.000730038 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/long 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
kspace_style ewald/dipole/spin 1.0e-4
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 9.55526e-84
estimated relative force accuracy = 6.63576e-85
KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/long, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15559.577 -15514.916
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15557.945 -15514.916
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15553.332 -15514.916
Loop time of 30.1001 on 1 procs for 100 steps with 3456 atoms
Performance: 0.029 ns/day, 836.115 hours/ns, 3.322 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 | 5.6659 | 5.6659 | 5.6659 | 0.0 | 18.82
Kspace | 12.686 | 12.686 | 12.686 | 0.0 | 42.14
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 0.08
Output | 0.00965 | 0.00965 | 0.00965 | 0.0 | 0.03
Modify | 11.705 | 11.705 | 11.705 | 0.0 | 38.89
Other | | 0.01108 | | | 0.04
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7289 ave 7289 max 7289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 290304 ave 290304 max 290304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 580608 ave 580608 max 580608 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:30

135
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 Normal file
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LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00238299 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/long 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
kspace_style ewald/dipole/spin 1.0e-4
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 9.29828e-84
estimated relative force accuracy = 6.4573e-85
KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/long, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916
Loop time of 11.709 on 4 procs for 100 steps with 3456 atoms
Performance: 0.074 ns/day, 325.251 hours/ns, 8.540 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7524 | 1.9105 | 2.0593 | 9.8 | 16.32
Kspace | 4.1375 | 4.4309 | 4.7029 | 12.3 | 37.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.063121 | 0.47268 | 0.94431 | 59.7 | 4.04
Output | 0.0032601 | 0.0033116 | 0.0033839 | 0.1 | 0.03
Modify | 4.8621 | 4.8828 | 4.9008 | 0.8 | 41.70
Other | | 0.008918 | | | 0.08
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3785 ave 3785 max 3785 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 72576 ave 72576 max 72576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 145152 ave 145152 max 145152 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:11

137
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 Normal file
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LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.000930071 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/long 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
kspace_style pppm/dipole/spin 1.0e-4
kspace_modify compute yes
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
PPPMDipoleSpin initialization ...
G vector (1/distance) = 0.329367
grid = 20 20 20
stencil order = 5
estimated absolute RMS force accuracy = 0.00175808
estimated relative force accuracy = 0.000122092
using double precision FFTs
3d grid and FFT values/proc = 15625 8000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/long, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15559.59 -15514.929
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15557.958 -15514.929
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15553.345 -15514.929
Loop time of 18.493 on 1 procs for 100 steps with 3456 atoms
Performance: 0.047 ns/day, 513.694 hours/ns, 5.407 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 | 5.7715 | 5.7715 | 5.7715 | 0.0 | 31.21
Kspace | 0.82553 | 0.82553 | 0.82553 | 0.0 | 4.46
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.12
Output | 0.0066397 | 0.0066397 | 0.0066397 | 0.0 | 0.04
Modify | 11.857 | 11.857 | 11.857 | 0.0 | 64.12
Other | | 0.009629 | | | 0.05
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7289 ave 7289 max 7289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 290304 ave 290304 max 290304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 580608 ave 580608 max 580608 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19

137
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 Normal file
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LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00089097 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0
3456 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/dipole/long 8.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
kspace_style pppm/dipole/spin 1.0e-4
kspace_modify compute yes
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
PPPMDipoleSpin initialization ...
G vector (1/distance) = 0.329367
grid = 20 20 20
stencil order = 5
estimated absolute RMS force accuracy = 0.00175808
estimated relative force accuracy = 0.000122092
using double precision FFTs
3d grid and FFT values/proc = 5625 2000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.1
ghost atom cutoff = 8.1
binsize = 4.05, bins = 9 9 9
3 neighbor lists, perpetual/occasional/extra = 3 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
(3) pair spin/dipole/long, perpetual, copy from (2)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929
Loop time of 6.23322 on 4 procs for 100 steps with 3456 atoms
Performance: 0.139 ns/day, 173.145 hours/ns, 16.043 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6633 | 1.6906 | 1.7152 | 1.4 | 27.12
Kspace | 0.38875 | 0.41372 | 0.44184 | 3.0 | 6.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.05118 | 0.053267 | 0.054998 | 0.6 | 0.85
Output | 0.0070119 | 0.0070257 | 0.0070462 | 0.0 | 0.11
Modify | 4.0616 | 4.0629 | 4.0646 | 0.1 | 65.18
Other | | 0.005713 | | | 0.09
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3785 ave 3785 max 3785 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 72576 ave 72576 max 72576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 145152 ave 145152 max 145152 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06

6
examples/SPIN/iron/in.spin.iron
View File

@ -19,8 +19,8 @@ create_atoms 1 box
mass 1 55.845
#set group all spin/random 31 2.2
set group all spin 2.2 0.0 0.0 1.0
set group all spin/random 31 2.2
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
@ -54,4 +54,4 @@ thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 50000
run 1000

2
examples/SPIN/iron/in.spin.iron_cubic
View File

@ -54,7 +54,7 @@ thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 1000
# min_style spin
# min_modify alpha_damp 1.0 discrete_factor 10
# minimize 1.0e-16 1.0e-16 10000 10000

136
examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 Normal file
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LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000509977 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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
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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392
Loop time of 2.06841 on 1 procs for 1000 steps with 250 atoms
Performance: 4.177 ns/day, 5.746 hours/ns, 483.464 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.96898 | 0.96898 | 0.96898 | 0.0 | 46.85
Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 0.26
Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.36
Output | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 0.25
Modify | 1.0569 | 1.0569 | 1.0569 | 0.0 | 51.10
Other | | 0.003989 | | | 0.19
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1399 ave 1399 max 1399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7855 ave 7855 max 7855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15710 ave 15710 max 15710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15710
Ave neighs/atom = 62.84
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

136
examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 Normal file
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@ -0,0 +1,136 @@
LAMMPS (30 Oct 2019)
# bcc iron 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 bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000626087 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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
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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392
100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392
150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392
200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392
250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392
300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392
350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392
400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392
450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392
500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392
550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392
600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392
650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392
700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392
750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392
800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392
850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392
900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
Loop time of 2.27244 on 4 procs for 1000 steps with 250 atoms
Performance: 3.802 ns/day, 6.312 hours/ns, 440.055 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.33296 | 0.37066 | 0.40364 | 4.3 | 16.31
Neigh | 0.0013368 | 0.0025837 | 0.0056586 | 3.5 | 0.11
Comm | 0.12627 | 0.16094 | 0.20183 | 7.1 | 7.08
Output | 0.0033641 | 0.003438 | 0.0036473 | 0.2 | 0.15
Modify | 1.7249 | 1.7261 | 1.7272 | 0.1 | 75.96
Other | | 0.008682 | | | 0.38
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 844 ave 857 max 829 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1962.5 ave 2096 max 1855 min
Histogram: 1 0 1 0 0 1 0 0 0 1
FullNghs: 3925 ave 4139 max 3766 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 15700
Ave neighs/atom = 62.8
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

66
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 → examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1
View File

@ -1,9 +1,7 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.0527296 secs
create_atoms CPU = 0.000481129 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -40,7 +38,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
@ -61,9 +59,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -81,7 +79,7 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364
1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364
1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364
1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364
1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364
1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364
1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364
1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364
1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364
1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364
1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364
1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364
1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364
1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364
1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364
1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364
1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364
1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364
1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364
2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364
Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
Loop time of 1.95614 on 1 procs for 1000 steps with 250 atoms
Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4.417 ns/day, 5.434 hours/ns, 511.211 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 60.584 | 60.584 | 60.584 | 0.0 | 23.85
Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14
Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79
Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69
Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38
Other | | 0.4024 | | | 0.16
Pair | 0.90008 | 0.90008 | 0.90008 | 0.0 | 46.01
Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.27
Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 1.33
Output | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 0.23
Modify | 1.0168 | 1.0168 | 1.0168 | 0.0 | 51.98
Other | | 0.003449 | | | 0.18
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1419 ave 1419 max 1419 min
Nghost: 1415 ave 1415 max 1415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7878 ave 7878 max 7878 min
Neighs: 7873 ave 7873 max 7873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15756 ave 15756 max 15756 min
FullNghs: 15746 ave 15746 max 15746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15756
Ave neighs/atom = 63.024
Neighbor list builds = 12
Total # of neighbors = 15746
Ave neighs/atom = 62.984
Neighbor list builds = 6
Dangerous builds = 0
# min_style spin
# min_modify alpha_damp 1.0 discrete_factor 10
@ -158,4 +136,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:04:16
Total wall time: 0:00:01

76
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 → examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4
View File

@ -1,9 +1,7 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000627756 secs
create_atoms CPU = 0.000656843 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -40,7 +38,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
@ -61,9 +59,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -81,7 +79,7 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364
1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364
1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364
1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364
1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364
1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364
1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364
1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364
1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364
1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364
1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364
1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364
1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364
1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364
1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364
1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364
1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364
1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364
1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364
2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364
Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms
Loop time of 2.38457 on 4 procs for 1000 steps with 250 atoms
Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 3.623 ns/day, 6.624 hours/ns, 419.362 timesteps/s
97.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23
Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08
Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35
Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81
Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36
Other | | 0.007548 | | | 0.17
Pair | 0.32773 | 0.36909 | 0.41504 | 6.0 | 15.48
Neigh | 0.0014782 | 0.0015869 | 0.001724 | 0.2 | 0.07
Comm | 0.14716 | 0.19316 | 0.23754 | 8.4 | 8.10
Output | 0.0030437 | 0.0032653 | 0.0035224 | 0.3 | 0.14
Modify | 1.8109 | 1.8139 | 1.8175 | 0.2 | 76.07
Other | | 0.003611 | | | 0.15
Nlocal: 62.5 ave 67 max 57 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 850.5 ave 856 max 847 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 1968.75 ave 2101 max 1792 min
Histogram: 1 0 0 0 0 1 0 1 0 1
FullNghs: 3937.5 ave 4217 max 3583 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 848.25 ave 861 max 834 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1962.75 ave 2087 max 1870 min
Histogram: 1 1 0 0 0 0 1 0 0 1
FullNghs: 3925.5 ave 4138 max 3776 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 15750
Ave neighs/atom = 63
Neighbor list builds = 12
Total # of neighbors = 15702
Ave neighs/atom = 62.808
Neighbor list builds = 6
Dangerous builds = 0
# min_style spin
# min_modify alpha_damp 1.0 discrete_factor 10
@ -158,4 +136,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04
Total wall time: 0:00:02

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examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
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examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
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67
examples/SPIN/nickel/in.spin.nickel
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@ -1,58 +1,57 @@
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
units metal
atom_style spin
dimension 3
boundary p p p
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
lattice fcc 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
lattice fcc 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
mass 1 58.69
set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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

4
examples/SPIN/nickel/in.spin.nickel_cubic
View File

@ -54,7 +54,7 @@ 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]
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 2000
run 1000

136
examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 Normal file
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@ -0,0 +1,136 @@
LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.00070715 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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 1 all custom 100 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 = 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) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1018
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2218.1018
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2218.1018
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2218.1018
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2218.1018
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2218.1018
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2218.1018
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2218.1018
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2218.1018
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2218.1018
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2218.1018
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2218.1018
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2218.1018
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2218.1018
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2218.1018
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2218.1018
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2218.1018
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2218.1018
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2218.1018
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2218.1018
Loop time of 5.15676 on 1 procs for 1000 steps with 500 atoms
Performance: 1.675 ns/day, 14.324 hours/ns, 193.920 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 | 2.4083 | 2.4083 | 2.4083 | 0.0 | 46.70
Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.33
Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 0.77
Output | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.35
Modify | 2.6657 | 2.6657 | 2.6657 | 0.0 | 51.69
Other | | 0.007864 | | | 0.15
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: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

136
examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 Normal file
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@ -0,0 +1,136 @@
LAMMPS (30 Oct 2019)
# 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
create_atoms CPU = 0.00071907 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 moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 1 all custom 100 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 = 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) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018
50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018
100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018
150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018
200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018
250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018
300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018
350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018
400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018
450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018
500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018
550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018
600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018
650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018
700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018
750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018
800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018
850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018
900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018
950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018
1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018
Loop time of 3.95668 on 4 procs for 1000 steps with 500 atoms
Performance: 2.184 ns/day, 10.991 hours/ns, 252.737 timesteps/s
97.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.89404 | 0.99018 | 1.0827 | 8.5 | 25.03
Neigh | 0.0050189 | 0.0053826 | 0.0057576 | 0.5 | 0.14
Comm | 0.23366 | 0.32767 | 0.42737 | 15.2 | 8.28
Output | 0.0078192 | 0.0078953 | 0.0080998 | 0.1 | 0.20
Modify | 2.6171 | 2.6192 | 2.6219 | 0.1 | 66.20
Other | | 0.006363 | | | 0.16
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5386 max 4426 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

106
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 → examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
View File

@ -1,9 +1,7 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -21,7 +19,7 @@ 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
create_atoms CPU = 0.00068903 secs
create_atoms CPU = 0.000488997 secs
# setting mass, mag. moments, and interactions for cobalt
@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
@ -62,9 +60,9 @@ 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]
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 2000
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -82,79 +80,59 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904
100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09
150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896
200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895
250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895
300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896
350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896
400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895
450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894
500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894
550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893
600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089
650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089
700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889
750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891
800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892
850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894
900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894
950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089
1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888
1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089
1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891
1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089
1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891
1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889
1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889
1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889
1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886
1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886
1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888
1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888
1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888
1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887
1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887
1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888
1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888
1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889
1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889
1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886
2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885
Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.0904
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2218.09
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2218.0896
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2218.0895
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2218.0895
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2218.0896
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2218.0896
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2218.0895
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2218.0894
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2218.0894
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2218.0893
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2218.089
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2218.089
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2218.0889
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2218.0891
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2218.0892
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2218.0894
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2218.0894
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2218.089
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2218.0888
Loop time of 5.71018 on 1 procs for 1000 steps with 500 atoms
Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 1.513 ns/day, 15.862 hours/ns, 175.126 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 | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47
Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32
Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56
Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43
Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12
Other | | 0.01636 | | | 0.10
Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 47.82
Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.33
Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.77
Output | 0.036037 | 0.036037 | 0.036037 | 0.0 | 0.63
Modify | 2.8713 | 2.8713 | 2.8713 | 0.0 | 50.28
Other | | 0.009135 | | | 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: 19507 ave 19507 max 19507 min
Neighs: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39014 ave 39014 max 39014 min
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39014
Ave neighs/atom = 78.028
Neighbor list builds = 21
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:16
Total wall time: 0:00:05

118
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 → examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
View File

@ -1,9 +1,7 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -21,7 +19,7 @@ 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
create_atoms CPU = 0.000639439 secs
create_atoms CPU = 0.000617027 secs
# setting mass, mag. moments, and interactions for cobalt
@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
@ -62,9 +60,9 @@ 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]
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 2000
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -82,79 +80,59 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904
100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09
150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897
200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895
250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893
300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893
350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893
400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893
450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891
500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892
550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893
600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089
650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888
700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889
750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892
800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089
850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889
900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089
950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891
1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893
1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893
1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893
1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891
1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892
1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893
1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891
1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892
1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892
1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889
1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089
1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887
1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888
1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885
1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882
1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884
1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884
1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884
1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884
1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885
2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886
Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905
50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904
100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09
150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897
200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895
250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893
300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893
350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893
400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893
450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891
500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892
550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893
600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089
650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888
700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889
750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892
800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089
850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889
900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089
950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891
1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893
Loop time of 3.6142 on 4 procs for 1000 steps with 500 atoms
Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.391 ns/day, 10.039 hours/ns, 276.686 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 | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18
Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19
Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45
Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02
Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01
Other | | 0.01025 | | | 0.14
Pair | 0.75407 | 0.87833 | 0.96493 | 8.8 | 24.30
Neigh | 0.004509 | 0.0051936 | 0.0056126 | 0.6 | 0.14
Comm | 0.19147 | 0.28312 | 0.4105 | 16.0 | 7.83
Output | 0.013854 | 0.013948 | 0.014158 | 0.1 | 0.39
Modify | 2.4267 | 2.4282 | 2.4319 | 0.1 | 67.19
Other | | 0.005371 | | | 0.15
Nlocal: 125 ave 132 max 121 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nghost: 1099 ave 1103 max 1092 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 4877 ave 5097 max 4747 min
Histogram: 2 0 0 0 1 0 0 0 0 1
FullNghs: 9754 ave 10298 max 9440 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5385 max 4427 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39016
Ave neighs/atom = 78.032
Neighbor list builds = 21
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07
Total wall time: 0:00:03

159
examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
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@ -1,159 +0,0 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 0.000835896 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 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 15.9256 on 1 procs for 2000 steps with 500 atoms
Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84
Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33
Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56
Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52
Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65
Other | | 0.01632 | | | 0.10
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: 0:00:16

159
examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
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@ -1,159 +0,0 @@
LAMMPS (30 Apr 2019)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 0.000492096 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 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 7.69012 on 4 procs for 2000 steps with 500 atoms
Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80
Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17
Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15
Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80
Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94
Other | | 0.009925 | | | 0.13
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: 0:00:07

1
examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
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@ -1 +0,0 @@
../cobalt_fcc/Co_PurjaPun_2012.eam.alloy

6006
examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Normal file
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File diff suppressed because it is too large Load Diff

2
examples/SPIN/read_restart/in.spin.restart
View File

@ -44,6 +44,6 @@ 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 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100

112
examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4
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@ -1,112 +0,0 @@
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

118
examples/SPIN/read_restart/log.11May18.spin.restart.g++.4
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@ -1,118 +0,0 @@
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

53
examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 → examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (11 May 2018)
LAMMPS (30 Oct 2019)
units metal
dimension 3
boundary p p p
@ -12,6 +12,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 1 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.0207078 secs
mass 1 58.93
@ -25,12 +26,12 @@ 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
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all compute/spin
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
@ -45,7 +46,7 @@ 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]
dump 1 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 ...
@ -65,33 +66,33 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 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
0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -37220.5576936917
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -37220.5576943558
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -37220.5576959255
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -37220.5576982168
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -37220.5577010151
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -37220.5577041158
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -37220.5577073311
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -37220.5577104779
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -37220.5577133816
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -37220.5577158996
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -37220.5577179524
Loop time of 17.5042 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
Performance: 0.049 ns/day, 486.227 hours/ns, 5.713 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 | 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
Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 31.17
Neigh | 3.9944 | 3.9944 | 3.9944 | 0.0 | 22.82
Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 0.49
Output | 2.7685 | 2.7685 | 2.7685 | 0.0 | 15.82
Modify | 5.1645 | 5.1645 | 5.1645 | 0.0 | 29.50
Other | | 0.0349 | | | 0.20
Nlocal: 8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -109,4 +110,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12
Total wall time: 0:00:17

113
examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 Normal file
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@ -0,0 +1,113 @@
LAMMPS (30 Oct 2019)
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
read_data CPU = 0.023248 secs
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 moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
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 1 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) = 8.422 | 8.508 | 8.751 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996
10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555
20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254
30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173
40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015
50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159
60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314
70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775
80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381
90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901
100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952
Loop time of 7.30477 on 4 procs for 100 steps with 8192 atoms
Performance: 0.118 ns/day, 202.910 hours/ns, 13.690 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 | 1.9727 | 2.0433 | 2.1095 | 3.9 | 27.97
Neigh | 1.1665 | 1.3031 | 1.4137 | 8.7 | 17.84
Comm | 0.15743 | 0.31703 | 0.53111 | 28.2 | 4.34
Output | 1.0547 | 1.0747 | 1.094 | 1.4 | 14.71
Modify | 2.5296 | 2.5551 | 2.5794 | 1.1 | 34.98
Other | | 0.01167 | | | 0.16
Nlocal: 2048 ave 2061 max 2035 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 5765 ave 5778 max 5752 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 143360 ave 144262 max 142469 min
Histogram: 1 0 0 1 0 0 1 0 0 1
FullNghs: 286720 ave 288540 max 284900 min
Histogram: 1 0 0 1 0 0 1 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: 0:00:07

50
examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 → examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1
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@ -1,4 +1,4 @@
LAMMPS (11 May 2018)
LAMMPS (30 Oct 2019)
# start a spin-lattice simulation from a data file
units metal
atom_style spin
@ -10,11 +10,13 @@ boundary p p p
atom_modify map array
read_restart restart_hcp_cobalt.equil
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742)
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
read_restart CPU = 0.000402927 secs
# setting mass, mag. moments, and interactions
@ -30,12 +32,12 @@ 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
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all compute/spin
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
@ -70,33 +72,33 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 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
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720089
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2205.76487255098
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2205.76487378396
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2205.76487555634
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2205.76487769286
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2205.7648800529
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2205.76488256723
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2205.76488520043
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2205.76488786887
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2205.76489041327
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2205.76489265824
Loop time of 1.05153 on 1 procs for 100 steps with 500 atoms
Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
Performance: 0.822 ns/day, 29.209 hours/ns, 95.100 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
Pair | 0.3348 | 0.3348 | 0.3348 | 0.0 | 31.84
Neigh | 0.26691 | 0.26691 | 0.26691 | 0.0 | 25.38
Comm | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.76
Output | 0.14892 | 0.14892 | 0.14892 | 0.0 | 14.16
Modify | 0.29137 | 0.29137 | 0.29137 | 0.0 | 27.71
Other | | 0.001526 | | | 0.15
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -114,4 +116,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00
Total wall time: 0:00:01

118
examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 Normal file
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@ -0,0 +1,118 @@
LAMMPS (30 Oct 2019)
# 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 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.000858784 secs
# 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 moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
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) = 6.704 | 6.704 | 6.704 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085
1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096
1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396
1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634
1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286
1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291
1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723
1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046
1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888
1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133
1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829
Loop time of 0.603216 on 4 procs for 100 steps with 500 atoms
Performance: 1.432 ns/day, 16.756 hours/ns, 165.778 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1203 | 0.12952 | 0.13546 | 1.6 | 21.47
Neigh | 0.064357 | 0.080477 | 0.093005 | 4.4 | 13.34
Comm | 0.016533 | 0.035739 | 0.06195 | 9.9 | 5.92
Output | 0.063324 | 0.065044 | 0.066794 | 0.5 | 10.78
Modify | 0.29023 | 0.29189 | 0.29336 | 0.3 | 48.39
Other | | 0.0005503 | | | 0.09
Nlocal: 125 ave 127 max 122 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 1387 ave 1390 max 1385 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 9125 ave 9272 max 8945 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 18250 ave 18542 max 17812 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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

48
examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 → examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1
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@ -1,4 +1,4 @@
LAMMPS (11 May 2018)
LAMMPS (30 Oct 2019)
# fcc cobalt in a 3d periodic box
units metal
@ -18,7 +18,7 @@ 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
create_atoms CPU = 0.001122 secs
# setting mass, mag. moments, and interactions for cobalt
@ -36,12 +36,12 @@ 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
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all compute/spin
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
@ -70,33 +70,33 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 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
100 0.01 0.077628154 0.73387834 0 0.73387834
200 0.02 0.076678996 -0.4048463 0 -0.4048463
300 0.03 0.079174837 -1.3519103 0 -1.3519103
400 0.04 0.085031632 -3.0345702 0 -3.0345702
500 0.05 0.08702747 -4.0853256 0 -4.0853256
600 0.06 0.087066482 -5.259549 0 -5.259549
700 0.07 0.089788894 -6.629076 0 -6.629076
800 0.08 0.091699611 -8.0574087 0 -8.0574087
900 0.09 0.090038899 -9.2012019 0 -9.2012019
1000 0.1 0.093257309 -10.470452 0 -10.470452
Loop time of 3.56687 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
Performance: 2.422 ns/day, 9.908 hours/ns, 280.358 timesteps/s
99.3% 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
Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 13.06
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
Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.62
Output | 1.4417 | 1.4417 | 1.4417 | 0.0 | 40.42
Modify | 1.6335 | 1.6335 | 1.6335 | 0.0 | 45.80
Other | | 0.003845 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
Total wall time: 0:00:03

48
examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 → examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4
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@ -1,4 +1,4 @@
LAMMPS (11 May 2018)
LAMMPS (30 Oct 2019)
# fcc cobalt in a 3d periodic box
units metal
@ -18,7 +18,7 @@ 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
create_atoms CPU = 0.000901937 secs
# setting mass, mag. moments, and interactions for cobalt
@ -36,12 +36,12 @@ 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
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all compute/spin
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
@ -70,33 +70,33 @@ Neighbor list info ...
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
Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 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
100 0.01 0.078299981 0.88259584 0 0.88259584
200 0.02 0.081260508 -0.43484722 0 -0.43484722
300 0.03 0.081195603 -1.7408209 0 -1.7408209
400 0.04 0.087298495 -3.4139038 0 -3.4139038
500 0.05 0.087663924 -4.3766089 0 -4.3766089
600 0.06 0.091713683 -5.8534921 0 -5.8534921
700 0.07 0.093779119 -6.706628 0 -6.706628
800 0.08 0.097960611 -7.8688568 0 -7.8688568
900 0.09 0.10193463 -9.5888008 0 -9.5888008
1000 0.1 0.10831726 -10.76492 0 -10.76492
Loop time of 2.36594 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
Performance: 3.652 ns/day, 6.572 hours/ns, 422.665 timesteps/s
98.9% 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
Pair | 0.13515 | 0.15276 | 0.16507 | 2.8 | 6.46
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
Comm | 0.08478 | 0.10161 | 0.12408 | 4.5 | 4.29
Output | 0.50658 | 0.52938 | 0.55066 | 2.3 | 22.38
Modify | 1.5629 | 1.5794 | 1.6014 | 1.3 | 66.75
Other | | 0.002834 | | | 0.12
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01
Total wall time: 0:00:02

120
examples/SPIN/run_spin_examples.sh Executable file
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@ -0,0 +1,120 @@
#!/bin/bash
DATE=19Nov19
# bfo
cd bfo/
../../../src/lmp_serial -in in.spin.bfo
cp log.lammps log.${DATE}.spin.bfo.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo
cp log.lammps log.${DATE}.spin.bfo.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# fcc cobalt
cd cobalt_fcc/
../../../src/lmp_serial -in in.spin.cobalt_fcc
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_fcc
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# hcp cobalt
cd cobalt_hcp/
../../../src/lmp_serial -in in.spin.cobalt_hcp
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_hcp
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# dipole spin
cd dipole_spin/
../../../src/lmp_serial -in in.spin.iron_dipole_cut
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_cut
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4
../../../src/lmp_serial -in in.spin.iron_dipole_ewald
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_ewald
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4
../../../src/lmp_serial -in in.spin.iron_dipole_pppm
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_pppm
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# bcc iron
cd iron/
../../../src/lmp_serial -in in.spin.iron
cp log.lammps log.${DATE}.spin.iron.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron
cp log.lammps log.${DATE}.spin.iron.g++.4
../../../src/lmp_serial -in in.spin.iron_cubic
cp log.lammps log.${DATE}.spin.iron_cubic.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_cubic
cp log.lammps log.${DATE}.spin.iron_cubic.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# fcc nickel
cd nickel/
../../../src/lmp_serial -in in.spin.nickel
cp log.lammps log.${DATE}.spin.nickel.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel
cp log.lammps log.${DATE}.spin.nickel.g++.4
../../../src/lmp_serial -in in.spin.nickel_cubic
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel_cubic
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# read restart
cd read_restart/
../../../src/lmp_serial -in in.spin.write_restart
cp log.lammps log.${DATE}.spin.write_restart.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.write_restart
cp log.lammps log.${DATE}.spin.write_restart.g++.4
../../../src/lmp_serial -in in.spin.restart
cp log.lammps log.${DATE}.spin.restart.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.restart
cp log.lammps log.${DATE}.spin.restart.g++.4
../../../src/lmp_serial -in in.spin.read_data
cp log.lammps log.${DATE}.spin.read_data.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.read_data
cp log.lammps log.${DATE}.spin.read_data.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# setforce
cd setforce_spin/
../../../src/lmp_serial -in in.spin.setforce
cp log.lammps log.${DATE}.spin.setforce.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.setforce
cp log.lammps log.${DATE}.spin.setforce.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# spin minimizers
cd spinmin/
../../../src/lmp_serial -in in.spin.bfo_min
cp log.lammps log.${DATE}.spin.bfo_min.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min
cp log.lammps log.${DATE}.spin.bfo_min.g++.4
../../../src/lmp_serial -in in.spin.bfo_min_cg
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_cg
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4
../../../src/lmp_serial -in in.spin.bfo_min_lbfgs
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_lbfgs
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4
../../../src/lmp_serial -in in.spin.iron_min
cp log.lammps log.${DATE}.spin.iron_min.g++.1
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_min
cp log.lammps log.${DATE}.spin.iron_min.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..

8
examples/SPIN/setforce_spin/in.spinmin.setforce → examples/SPIN/setforce_spin/in.spin.setforce
View File

@ -8,7 +8,7 @@ atom_style spin
atom_modify map array
lattice sc 3.0
region box block 0.0 10.0 0.0 10.0 0.0 1.0
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
@ -47,13 +47,13 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 1000
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 50000 1000
minimize 1.0e-16 1.0e-16 1000 100

141
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (30 Oct 2019)
units metal
dimension 3
boundary f f f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.0
Lattice spacing in x,y,z = 3 3 3
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
Created orthogonal box = (0 0 0) to (30 30 12)
1 by 1 by 1 MPI processor grid
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000591993 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 2.19345e-05 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
mass 2 55.845
set region reg1 spin 2.2 0.0 0.0 1.0
120 settings made for spin
set region reg2 spin/random 31 2.2
80 settings made for spin/random
group fixed_spin region reg1
120 atoms in group fixed_spin
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
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 anisotropy 5e-05 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
fix 3 all langevin/spin 0.0 0.1 21
fix 4 all nve/spin lattice frozen
timestep 0.0001
compute out_mag all spin
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 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.2
ghost atom cutoff = 3.2
binsize = 1.6, bins = 19 19 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956838
200 0.02 -0.00014757052323624 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713707
300 0.03 2.64982966536903e-05 0.590029694756149 0.590102003120244 5.22539631503911e-05 0.0838351677819021
400 0.04 1.77805448780044e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245033
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433938002
600 0.06 2.24103407431009e-06 0.590257551861528 0.590331542128336 2.99360370345602e-08 0.0838420708305254
700 0.07 7.12179152899672e-07 0.5902614042958 0.590335413637883 2.51559188415894e-09 0.0838423375091772
800 0.08 2.20574733078571e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463501
900 0.09 6.72564339382342e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620733
1000 0.1 2.03001940418668e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944954
Loop time of 0.128906 on 1 procs for 1000 steps with 200 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
0.251043691627 0.0838424398641 0.0838424398945
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 87.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.10
Output | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 4.85
Modify | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 2.84
Other | | 0.006197 | | | 4.81
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 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: 920 ave 920 max 920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 920
Ave neighs/atom = 4.6
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

141
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (30 Oct 2019)
units metal
dimension 3
boundary f f f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.0
Lattice spacing in x,y,z = 3 3 3
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
Created orthogonal box = (0 0 0) to (30 30 12)
2 by 2 by 1 MPI processor grid
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000560045 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 0.000101089 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
mass 2 55.845
set region reg1 spin 2.2 0.0 0.0 1.0
120 settings made for spin
set region reg2 spin/random 31 2.2
80 settings made for spin/random
group fixed_spin region reg1
120 atoms in group fixed_spin
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
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 anisotropy 5e-05 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
fix 3 all langevin/spin 0.0 0.1 21
fix 4 all nve/spin lattice frozen
timestep 0.0001
compute out_mag all spin
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 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.2
ghost atom cutoff = 3.2
binsize = 1.6, bins = 19 19 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832
200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705
300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014
400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997
600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252
700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767
800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
Loop time of 0.0892034 on 4 procs for 1000 steps with 200 atoms
91.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
0.251043691627 0.0838424398641 0.0838424398945
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032445 | 0.038594 | 0.054315 | 4.6 | 43.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020121 | 0.035668 | 0.042827 | 4.8 | 39.98
Output | 0.0024662 | 0.0025705 | 0.0028648 | 0.3 | 2.88
Modify | 0.00099444 | 0.0010954 | 0.0011995 | 0.2 | 1.23
Other | | 0.01128 | | | 12.64
Nlocal: 50 ave 50 max 50 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 34.5 ave 48 max 22 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 230 ave 230 max 230 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 920
Ave neighs/atom = 4.6
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

2
examples/SPIN/spinmin/in.spinmin.bfo → examples/SPIN/spinmin/in.spin.bfo_min
View File

@ -9,7 +9,7 @@ atom_style spin
atom_modify map array
lattice sc 3.96
region box block 0.0 34.0 0.0 34.0 0.0 1.0
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
create_atoms 1 box

4
examples/SPIN/spinmin/in.spinmin_cg.bfo → examples/SPIN/spinmin/in.spin.bfo_min_cg
View File

@ -9,7 +9,7 @@ atom_style spin
atom_modify map array
lattice sc 3.96
region box block 0.0 34.0 0.0 34.0 0.0 1.0
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
create_atoms 1 box
@ -51,4 +51,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin/cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-10 10000 10000
minimize 1.0e-10 1.0e-10 1000 100

2
examples/SPIN/spinmin/in.spinmin_lbfgs.bfo → examples/SPIN/spinmin/in.spin.bfo_min_lbfgs
View File

@ -52,4 +52,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin/lbfgs
# min_modify line spin_cubic discrete_factor 10.0
min_modify norm max
minimize 1.0e-15 1.0e-10 10000 1000
minimize 1.0e-15 1.0e-10 1000 100

4
examples/SPIN/spinmin/in.spinmin.iron → examples/SPIN/spinmin/in.spin.iron_min
View File

@ -9,7 +9,7 @@ atom_style spin
atom_modify map array
lattice bcc 2.8665
region box block 0.0 4.0 0.0 4.0 0.0 4.0
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
@ -52,4 +52,4 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 100000 1000
minimize 1.0e-10 1.0e-10 1000 100

148
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 Normal file
View File

@ -0,0 +1,148 @@
LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00103712 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 50
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 0.0 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568
50 0.005 0.00013406177065452 -128.226118665465 0.102634444037433 0 -128.28618242467
100 0.01 7.67769618983783e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
150 0.015 6.02904602224617e-07 -132.224372015825 0.00974271828169067 0 -132.273190134603
200 0.02 6.50197247050607e-07 -132.573383315469 0.00374227079785919 0 -132.617565541035
250 0.025 4.40534385751331e-07 -132.729743470508 0.00193340972825779 0 -132.770567114743
300 0.03 2.78356316513452e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
350 0.035 1.79684785125462e-07 -132.882714312877 0.000973166792896161 0 -132.919261229743
400 0.04 1.10949878458879e-07 -132.935357748213 0.000852955460997589 0 -132.970786605995
450 0.045 6.49064465617783e-08 -132.982991683198 0.000790741148426227 0 -133.017887798926
500 0.05 3.70514666560433e-08 -133.027689959766 0.000747949132882749 0 -133.062561991888
550 0.055 2.12433814830335e-08 -133.070148920145 0.000712637321271171 0 -133.105417593747
600 0.06 1.24676590173818e-08 -133.110772798502 0.000685051841817329 0 -133.146767469277
650 0.065 7.53611859123344e-09 -133.150126417754 0.000669443562813207 0 -133.187094895709
700 0.07 4.63539338668379e-09 -133.189024073453 0.000669619853917951 0 -133.227152349437
750 0.075 2.82145833993213e-09 -133.22844627026 0.00068733803508696 0 -133.267881315199
800 0.08 1.64378151551878e-09 -133.269413776733 0.00072219769217513 0 -133.310284062462
850 0.085 8.88331010921243e-10 -133.312863108453 0.000771645398804489 0 -133.355293578462
900 0.09 4.33874801673642e-10 -133.359507749172 0.000830255722998153 0 -133.403626236688
950 0.095 1.88127849216404e-10 -133.409630495316 0.000888348219681115 0 -133.455560507802
1000 0.1 7.17748877096286e-11 -133.462806227865 0.000931427722404679 0 -133.510640942679
Loop time of 11.213 on 1 procs for 1000 steps with 5780 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -133.509516066 -133.510640943
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.611 | 10.611 | 10.611 | 0.0 | 94.63
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 0.43
Output | 0.37333 | 0.37333 | 0.37333 | 0.0 | 3.33
Modify | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.35
Other | | 0.1419 | | | 1.27
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:11

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LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00216103 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 50
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 0.0 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672
100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602
200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034
250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743
300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742
400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995
450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927
500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189
550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745
600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928
650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708
700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439
750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198
800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463
850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462
900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688
950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802
1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679
Loop time of 3.46778 on 4 procs for 1000 steps with 5780 atoms
99.2% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -133.509516066 -133.510640943
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4063 | 2.831 | 3.0798 | 15.5 | 81.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.21179 | 0.45698 | 0.87844 | 38.4 | 13.18
Output | 0.1139 | 0.11396 | 0.11409 | 0.0 | 3.29
Modify | 0.0079708 | 0.0099814 | 0.011315 | 1.2 | 0.29
Other | | 0.05581 | | | 1.61
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03

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LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00103903 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568
100 0.01 8.97646420937928e-06 -132.756468673032 0.00226858475243124 0 -132.798812395869
200 0.02 5.70496744394871e-06 -133.065966570145 0.000924384747875191 0 -133.105411060402
300 0.03 7.08166486347207e-06 -133.359072681024 0.00128114254070689 0 -133.406669528642
400 0.04 4.6022497035281e-06 -133.668643035704 0.00082233479844806 0 -133.725353643023
500 0.05 3.13737045264263e-06 -133.819548711647 0.00036967841746145 0 -133.878037514586
600 0.06 2.55239214470191e-06 -133.889302880669 0.000169614248283497 0 -133.948327309748
700 0.07 1.92236411979773e-06 -133.920147501261 7.31985644003828e-05 0 -133.979597440787
800 0.08 1.40879742056288e-06 -133.933445418833 3.19349095035102e-05 0 -133.993344750158
900 0.09 1.02629246258505e-06 -133.939321574068 1.44399877051466e-05 0 -133.999611147323
1000 0.1 7.52253147839439e-07 -133.942032102451 6.85789018963958e-06 0 -134.002604512511
Loop time of 10.4788 on 1 procs for 1000 steps with 5780 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -134.00257032 -134.002604513
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 2.122e-314 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.7413 | 9.7413 | 9.7413 | 0.0 | 92.96
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.32
Output | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.16
Modify | 0.033124 | 0.033124 | 0.033124 | 0.0 | 0.32
Other | | 0.3401 | | | 3.25
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10

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LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.000909805 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587
200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402
300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642
400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022
500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585
600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746
700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788
800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158
900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322
1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509
Loop time of 4.52508 on 4 procs for 1000 steps with 5780 atoms
97.3% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -134.00257032 -134.002604513
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.7814 | 3.2998 | 3.808 | 25.6 | 72.92
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.37682 | 0.87552 | 1.3847 | 48.7 | 19.35
Output | 0.1621 | 0.16349 | 0.16483 | 0.3 | 3.61
Modify | 0.0099754 | 0.012567 | 0.014974 | 2.1 | 0.28
Other | | 0.1737 | | | 3.84
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

139
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LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 1.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.000702858 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
1156 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 50
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/lbfgs
# min_modify line spin_cubic discrete_factor 10.0
min_modify norm max
minimize 1.0e-15 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 2
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.217760509274283 1541.29975585881 0 -0.21723077139301
50 0.005 0.000966655616832908 -19.2878369426356 0.312860071233838 0 -19.3229939390148
100 0.01 0.00154452800146007 -19.5948898197921 0.365367666925721 0 -19.6389064900417
150 0.015 4.90329738897855e-05 -19.6962578948663 0.000386378108166462 0 -19.704713985757
200 0.02 1.39636819172648e-06 -19.6975289055185 6.05740522809686e-05 0 -19.7059135025107
250 0.025 7.30255912392386e-08 -19.6975359463778 7.86050372080572e-09 0 -19.7059189975433
300 0.03 2.3618265959146e-09 -19.6975359475117 1.36402599486317e-13 0 -19.70591910974
347 0.0347 1.42160367645076e-11 -19.6975359475123 2.85504863224395e-16 0 -19.7059191162178
Loop time of 0.427798 on 1 procs for 347 steps with 1156 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-0.217230771393 -19.7059191162 -19.7059191162
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 347 347
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.36166 | 0.36166 | 0.36166 | 0.0 | 84.54
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.39
Output | 0.02019 | 0.02019 | 0.02019 | 0.0 | 4.72
Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.57
Other | | 0.04184 | | | 9.78
Nlocal: 1156 ave 1156 max 1156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 213 ave 213 max 213 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: 9248 ave 9248 max 9248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9248
Ave neighs/atom = 8
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

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LAMMPS (30 Oct 2019)
# bfo in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 1.0
create_box 1 box
Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.000618935 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 1.0
set group all spin/random 11 2.50
1156 settings made for spin/random
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 50
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 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/lbfgs
# min_modify line spin_cubic discrete_factor 10.0
min_modify norm max
minimize 1.0e-15 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 2
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.217760509274282 1541.29975585882 0 -0.217230771393012
50 0.005 0.000966655616837406 -19.2878369426356 0.312860071233841 0 -19.3229939390148
100 0.01 0.00154452800191107 -19.5948898197917 0.365367666925029 0 -19.6389064900413
150 0.015 4.89955946750017e-05 -19.6962580067431 0.000385536538802408 0 -19.7047140195852
200 0.02 5.66300530875654e-05 -19.6975252647309 9.8679922880911e-05 0 -19.7059140354146
250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986
300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033
342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145
Loop time of 0.234594 on 4 procs for 342 steps with 1156 atoms
93.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-0.217230771393 -19.7059191178 -19.7059191178
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 342 342
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.097515 | 0.12325 | 0.15193 | 7.4 | 52.54
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.038284 | 0.061142 | 0.081045 | 8.1 | 26.06
Output | 0.008667 | 0.0086921 | 0.0087271 | 0.0 | 3.71
Modify | 0.00063705 | 0.00084341 | 0.0010526 | 0.0 | 0.36
Other | | 0.04067 | | | 17.34
Nlocal: 289 ave 289 max 289 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 111 ave 111 max 111 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 2312 ave 2312 max 2312 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9248
Ave neighs/atom = 8
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

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LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.00061512 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
#set group all spin 2.2 1.0 1.0 -1.0
pair_style spin/exchange 3.5
pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.6
ghost atom cutoff = 3.6
binsize = 1.8, bins = 8 8 8
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) = 6.848 | 6.848 | 6.848 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.701465876910694
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -50.578744362023
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -50.5787971409244
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -50.5788061208586
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -50.5788161053511
500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -50.5788272748485
600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -50.5788397688161
700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -50.5788537427261
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -50.5788693699026
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -50.5788868434701
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -50.5789063784909
Loop time of 0.215249 on 1 procs for 1000 steps with 250 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 89.56
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0062225 | 0.0062225 | 0.0062225 | 0.0 | 2.89
Output | 0.0085046 | 0.0085046 | 0.0085046 | 0.0 | 3.95
Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.80
Other | | 0.006012 | | | 2.79
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 315 ave 315 max 315 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: 3200 ave 3200 max 3200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3200
Ave neighs/atom = 12.8
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

126
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LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000644922 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
#set group all spin 2.2 1.0 1.0 -1.0
pair_style spin/exchange 3.5
pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
fix_modify 1 energy yes
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
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 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.6
ghost atom cutoff = 3.6
binsize = 1.8, bins = 8 8 8
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) = 6.828 | 6.829 | 6.829 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.701465876910695
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -50.5787443620229
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -50.5787971409246
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -50.5788061208592
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -50.5788161053499
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -50.5788272748473
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -50.5788397688148
700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -50.5788537427249
800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897
Loop time of 0.229203 on 4 procs for 1000 steps with 250 atoms
85.9% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.06774 | 0.080677 | 0.097769 | 4.4 | 35.20
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10574 | 0.11072 | 0.11498 | 1.0 | 48.31
Output | 0.0061452 | 0.0061803 | 0.0062776 | 0.1 | 2.70
Modify | 0.00074291 | 0.00096381 | 0.0014563 | 0.0 | 0.42
Other | | 0.03066 | | | 13.38
Nlocal: 62.5 ave 65 max 60 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 217.5 ave 240 max 195 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 800 ave 825 max 775 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3200
Ave neighs/atom = 12.8
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00