Commit2 JT 300320
- regenerated all spin examples
This commit is contained in:
julient31
@ -1,167 +0,0 @@
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LAMMPS (30 Oct 2019)
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# layer sc iron atoms (in the [001] plane) in bismuth oxide
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units metal
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atom_style spin
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dimension 3
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boundary p p f
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice sc 3.96
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Lattice spacing in x,y,z = 3.96 3.96 3.96
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region box block 0.0 34.0 0.0 34.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 5780 atoms
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create_atoms CPU = 0.00226784 secs
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# setting mass, mag. moments, and interactions for bfo
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mass 1 1.0
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set group all spin/random 11 2.50
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5780 settings made for spin/random
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#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
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pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
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pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.1 21
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fix 3 all nve/spin lattice frozen
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timestep 0.0002
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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#thermo_style custom step time v_magnorm v_emag temp etotal
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thermo_style custom step time v_magnorm pe ke v_emag temp etotal
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thermo 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 500
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.1
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ghost atom cutoff = 6.1
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binsize = 3.05, bins = 45 45 7
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair spin/exchange, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair spin/magelec, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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(3) pair spin/dmi, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
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Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
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0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109
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10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022
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20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926
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30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013
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40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833
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50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978
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60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106
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70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907
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80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062
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90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235
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100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986
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110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002
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120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431
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130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309
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140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673
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150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557
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160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997
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170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603
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180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687
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190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002
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200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003
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210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872
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220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178
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230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399
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240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405
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250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214
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260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841
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270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299
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280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756
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290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754
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300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768
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310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648
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320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399
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330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026
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340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532
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350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592
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360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194
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370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358
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380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414
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390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367
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400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222
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410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986
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420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665
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430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267
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440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802
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450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281
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460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716
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470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912
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480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508
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490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896
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500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301
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Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms
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Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09
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Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37
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Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29
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Other | | 0.01262 | | | 0.09
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Nlocal: 5780 ave 5780 max 5780 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1065 ave 1065 max 1065 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 92480 ave 92480 max 92480 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 92480
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Ave neighs/atom = 16
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Neighbor list builds = 0
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:13
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@ -1,167 +0,0 @@
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LAMMPS (30 Oct 2019)
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# layer sc iron atoms (in the [001] plane) in bismuth oxide
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units metal
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atom_style spin
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dimension 3
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boundary p p f
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice sc 3.96
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Lattice spacing in x,y,z = 3.96 3.96 3.96
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region box block 0.0 34.0 0.0 34.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 5780 atoms
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create_atoms CPU = 0.00149798 secs
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# setting mass, mag. moments, and interactions for bfo
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mass 1 1.0
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set group all spin/random 11 2.50
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5780 settings made for spin/random
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#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
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pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
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pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.1 21
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fix 3 all nve/spin lattice frozen
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timestep 0.0002
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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#thermo_style custom step time v_magnorm v_emag temp etotal
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thermo_style custom step time v_magnorm pe ke v_emag temp etotal
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thermo 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 500
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.1
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ghost atom cutoff = 6.1
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binsize = 3.05, bins = 45 45 7
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair spin/exchange, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair spin/magelec, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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(3) pair spin/dmi, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
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Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
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0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622
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10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593
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20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216
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30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359
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40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034
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50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538
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60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482
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70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914
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80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886
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90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458
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100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698
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110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677
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120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469
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130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115
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140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468
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150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496
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160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316
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170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335
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||||
180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625
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190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255
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||||
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
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||||
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
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||||
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
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||||
440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676
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450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966
|
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460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045
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470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917
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480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583
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490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047
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500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311
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Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms
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||||
|
||||
Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s
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||||
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 | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25
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Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36
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||||
Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34
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Other | | 0.002385 | | | 0.06
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||||
|
||||
Nlocal: 1445 ave 1445 max 1445 min
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||||
Histogram: 4 0 0 0 0 0 0 0 0 0
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||||
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: 0:00:03
|
||||
127
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1
Normal file
127
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1
Normal file
@ -0,0 +1,127 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.00285411 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 zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
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 pe v_emag temp etotal
|
||||
thermo 50
|
||||
|
||||
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 v_emag Temp TotEng
|
||||
0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967
|
||||
50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482
|
||||
100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773
|
||||
150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121
|
||||
200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892
|
||||
250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058
|
||||
300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564
|
||||
350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392
|
||||
400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802
|
||||
450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322
|
||||
500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416
|
||||
Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms
|
||||
|
||||
Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 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 | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09
|
||||
Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36
|
||||
Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63
|
||||
Other | | 0.01323 | | | 0.10
|
||||
|
||||
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: 0:00:13
|
||||
127
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4
Normal file
127
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4
Normal file
@ -0,0 +1,127 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.00101209 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 zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
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 pe v_emag temp etotal
|
||||
thermo 50
|
||||
|
||||
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 v_emag Temp TotEng
|
||||
0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967
|
||||
50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482
|
||||
100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773
|
||||
150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121
|
||||
200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892
|
||||
250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058
|
||||
300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564
|
||||
350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392
|
||||
400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802
|
||||
450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322
|
||||
500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416
|
||||
Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms
|
||||
|
||||
Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32
|
||||
Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33
|
||||
Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59
|
||||
Other | | 0.002178 | | | 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: 0:00:03
|
||||
@ -1,142 +0,0 @@
|
||||
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 = 0.000470161 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 -2278.6175
|
||||
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175
|
||||
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177
|
||||
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185
|
||||
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203
|
||||
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233
|
||||
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274
|
||||
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632
|
||||
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362
|
||||
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639
|
||||
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397
|
||||
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638
|
||||
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344
|
||||
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295
|
||||
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246
|
||||
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206
|
||||
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184
|
||||
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182
|
||||
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195
|
||||
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218
|
||||
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243
|
||||
Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 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 | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04
|
||||
Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24
|
||||
Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71
|
||||
Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01
|
||||
Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89
|
||||
Other | | 0.005152 | | | 0.11
|
||||
|
||||
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
|
||||
@ -1,142 +0,0 @@
|
||||
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 = 0.000808001 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 2.54753 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
|
||||
Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
|
||||
Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
|
||||
Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
|
||||
Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
|
||||
Other | | 0.002028 | | | 0.08
|
||||
|
||||
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: 0:00:02
|
||||
140
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1
Normal file
140
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1
Normal file
@ -0,0 +1,140 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.000594854 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
|
||||
|
||||
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_magnorm pe 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 v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
|
||||
0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129
|
||||
50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129
|
||||
100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129
|
||||
150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129
|
||||
200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129
|
||||
250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129
|
||||
300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129
|
||||
350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129
|
||||
400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129
|
||||
450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129
|
||||
500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129
|
||||
550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129
|
||||
600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129
|
||||
650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129
|
||||
700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129
|
||||
750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129
|
||||
800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129
|
||||
850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129
|
||||
900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129
|
||||
950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129
|
||||
1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129
|
||||
Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 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 | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96
|
||||
Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26
|
||||
Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74
|
||||
Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01
|
||||
Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93
|
||||
Other | | 0.005026 | | | 0.11
|
||||
|
||||
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
|
||||
140
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4
Normal file
140
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4
Normal file
@ -0,0 +1,140 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.000725985 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
|
||||
|
||||
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_magnorm pe 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 v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
|
||||
0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129
|
||||
50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129
|
||||
100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129
|
||||
150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129
|
||||
200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129
|
||||
250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129
|
||||
300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129
|
||||
350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129
|
||||
400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129
|
||||
450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129
|
||||
500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129
|
||||
550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129
|
||||
600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129
|
||||
650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129
|
||||
700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129
|
||||
750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129
|
||||
800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129
|
||||
850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129
|
||||
900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129
|
||||
950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129
|
||||
1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129
|
||||
Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 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 | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09
|
||||
Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12
|
||||
Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23
|
||||
Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02
|
||||
Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46
|
||||
Other | | 0.002061 | | | 0.08
|
||||
|
||||
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: 0:00:02
|
||||
@ -1,219 +0,0 @@
|
||||
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 = 0.00105 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 -2189.4486
|
||||
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317
|
||||
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874
|
||||
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169
|
||||
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215
|
||||
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103
|
||||
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638
|
||||
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064
|
||||
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327
|
||||
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437
|
||||
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391
|
||||
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181
|
||||
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98
|
||||
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247
|
||||
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533
|
||||
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677
|
||||
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709
|
||||
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659
|
||||
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556
|
||||
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412
|
||||
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226
|
||||
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975
|
||||
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631
|
||||
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165
|
||||
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564
|
||||
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833
|
||||
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994
|
||||
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079
|
||||
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119
|
||||
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143
|
||||
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168
|
||||
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198
|
||||
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226
|
||||
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324
|
||||
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226
|
||||
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174
|
||||
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077
|
||||
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935
|
||||
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754
|
||||
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538
|
||||
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292
|
||||
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019
|
||||
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716
|
||||
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377
|
||||
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998
|
||||
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571
|
||||
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094
|
||||
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565
|
||||
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989
|
||||
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037
|
||||
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172
|
||||
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046
|
||||
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358
|
||||
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662
|
||||
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957
|
||||
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241
|
||||
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504
|
||||
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737
|
||||
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931
|
||||
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077
|
||||
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173
|
||||
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218
|
||||
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218
|
||||
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177
|
||||
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81
|
||||
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899
|
||||
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847
|
||||
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668
|
||||
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453
|
||||
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22
|
||||
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911
|
||||
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592
|
||||
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249
|
||||
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887
|
||||
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511
|
||||
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124
|
||||
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729
|
||||
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329
|
||||
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925
|
||||
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521
|
||||
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119
|
||||
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718
|
||||
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321
|
||||
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926
|
||||
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532
|
||||
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139
|
||||
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745
|
||||
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349
|
||||
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949
|
||||
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544
|
||||
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513
|
||||
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703
|
||||
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257
|
||||
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788
|
||||
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288
|
||||
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752
|
||||
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176
|
||||
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557
|
||||
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893
|
||||
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188
|
||||
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444
|
||||
Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 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 | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43
|
||||
Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27
|
||||
Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79
|
||||
Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17
|
||||
Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21
|
||||
Other | | 0.006008 | | | 0.12
|
||||
|
||||
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
|
||||
@ -1,219 +0,0 @@
|
||||
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 = 0.00101995 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 2.93788 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11
|
||||
Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13
|
||||
Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93
|
||||
Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16
|
||||
Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57
|
||||
Other | | 0.00288 | | | 0.10
|
||||
|
||||
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: 0:00:02
|
||||
138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1
Normal file
138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1
Normal file
@ -0,0 +1,138 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.00117397 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 anisotropy 0.01 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 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 pe v_emag temp press etotal
|
||||
thermo 50
|
||||
|
||||
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 PotEng v_emag Temp Press TotEng
|
||||
0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023
|
||||
50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455
|
||||
100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192
|
||||
150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951
|
||||
200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409
|
||||
250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805
|
||||
300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145
|
||||
350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345
|
||||
400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114
|
||||
450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048
|
||||
500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921
|
||||
550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303
|
||||
600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697
|
||||
650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764
|
||||
700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981
|
||||
750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883
|
||||
800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525
|
||||
850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133
|
||||
900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099
|
||||
950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678
|
||||
1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641
|
||||
Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 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 | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20
|
||||
Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34
|
||||
Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81
|
||||
Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16
|
||||
Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36
|
||||
Other | | 0.006614 | | | 0.13
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2440 ave 2440 max 2440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 27405 ave 27405 max 27405 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 54810 ave 54810 max 54810 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 54810
|
||||
Ave neighs/atom = 109.62
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:05
|
||||
138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4
Normal file
138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4
Normal file
@ -0,0 +1,138 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.000776052 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 anisotropy 0.01 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 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 pe v_emag temp press etotal
|
||||
thermo 50
|
||||
|
||||
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 PotEng v_emag Temp Press TotEng
|
||||
0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023
|
||||
50 0.005 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439
|
||||
100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979
|
||||
150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483
|
||||
200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472
|
||||
250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409
|
||||
300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194
|
||||
350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109
|
||||
400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655
|
||||
450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035
|
||||
500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478
|
||||
550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507
|
||||
600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951
|
||||
650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787
|
||||
700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802
|
||||
750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578
|
||||
800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184
|
||||
850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983
|
||||
900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059
|
||||
950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168
|
||||
1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494
|
||||
Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 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 | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92
|
||||
Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15
|
||||
Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18
|
||||
Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11
|
||||
Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55
|
||||
Other | | 0.00272 | | | 0.09
|
||||
|
||||
Nlocal: 125 ave 129 max 122 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Nghost: 1322.5 ave 1330 max 1315 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 6854.5 ave 7053 max 6684 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
FullNghs: 13709 ave 14212 max 13335 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 54836
|
||||
Ave neighs/atom = 109.672
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:02
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.000741005 secs
|
||||
create_atoms CPU = 0.00202107 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -88,23 +88,23 @@ Neighbor list info ...
|
||||
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 -15175.868 -15131.207
|
||||
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215
|
||||
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24
|
||||
Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394
|
||||
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 1.3769384e-08 -768.35793 -15558.423 -15515.394
|
||||
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 2.0077771e-08 -768.30868 -15553.81 -15515.394
|
||||
Loop time of 7.77893 on 1 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s
|
||||
Performance: 0.111 ns/day, 216.081 hours/ns, 12.855 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 | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95
|
||||
Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18
|
||||
Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08
|
||||
Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74
|
||||
Other | | 0.004064 | | | 0.05
|
||||
Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 0.17
|
||||
Output | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.08
|
||||
Modify | 4.1897 | 4.1897 | 4.1897 | 0.0 | 53.86
|
||||
Other | | 0.003969 | | | 0.05
|
||||
|
||||
Nlocal: 3456 ave 3456 max 3456 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.00090003 secs
|
||||
create_atoms CPU = 0.00133705 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -88,23 +88,23 @@ Neighbor list info ...
|
||||
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 2.29116 on 4 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394
|
||||
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 1.338105e-08 -768.35767 -15558.438 -15515.394
|
||||
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 1.9622256e-08 -768.30769 -15553.868 -15515.394
|
||||
Loop time of 2.28536 on 4 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 0.378 ns/day, 63.482 hours/ns, 43.757 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57
|
||||
Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20
|
||||
Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08
|
||||
Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06
|
||||
Other | | 0.001818 | | | 0.08
|
||||
Comm | 0.022256 | 0.026523 | 0.029107 | 1.7 | 1.16
|
||||
Output | 0.0018489 | 0.0018537 | 0.0018642 | 0.0 | 0.08
|
||||
Modify | 1.3298 | 1.3301 | 1.3303 | 0.0 | 58.20
|
||||
Other | | 0.001781 | | | 0.08
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.00166988 secs
|
||||
create_atoms CPU = 0.00196004 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o
|
||||
|
||||
run 100
|
||||
EwaldDipoleSpin initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:332)
|
||||
G vector (1/distance) = 0.324623
|
||||
estimated absolute RMS force accuracy = 9.55526e-84
|
||||
estimated relative force accuracy = 6.63576e-85
|
||||
estimated absolute RMS force accuracy = 7.95231e-79
|
||||
estimated relative force accuracy = 5.52258e-80
|
||||
KSpace vectors: actual max1d max3d = 2084 10 4630
|
||||
kxmax kymax kzmax = 10 10 10
|
||||
Neighbor list info ...
|
||||
@ -97,24 +97,24 @@ Neighbor list info ...
|
||||
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 -15175.39 -15130.729
|
||||
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738
|
||||
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762
|
||||
Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 5.1745772e-37 -767.88567 -15559.577 -15514.916
|
||||
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 1.06962e-09 -767.86847 -15557.945 -15514.916
|
||||
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 4.6535258e-09 -767.81917 -15553.332 -15514.916
|
||||
Loop time of 25.018 on 1 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s
|
||||
Performance: 0.035 ns/day, 694.944 hours/ns, 3.997 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 | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26
|
||||
Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46
|
||||
Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30
|
||||
Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06
|
||||
Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03
|
||||
Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18
|
||||
Other | | 0.004077 | | | 0.02
|
||||
Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.06
|
||||
Output | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.02
|
||||
Modify | 9.8533 | 9.8533 | 9.8533 | 0.0 | 39.38
|
||||
Other | | 0.004097 | | | 0.02
|
||||
|
||||
Nlocal: 3456 ave 3456 max 3456 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.00088191 secs
|
||||
create_atoms CPU = 0.000954151 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o
|
||||
|
||||
run 100
|
||||
EwaldDipoleSpin initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:332)
|
||||
G vector (1/distance) = 0.324623
|
||||
estimated absolute RMS force accuracy = 9.29828e-84
|
||||
estimated relative force accuracy = 6.4573e-85
|
||||
estimated absolute RMS force accuracy = 0
|
||||
estimated relative force accuracy = 0
|
||||
KSpace vectors: actual max1d max3d = 2084 10 4630
|
||||
kxmax kymax kzmax = 10 10 10
|
||||
Neighbor list info ...
|
||||
@ -97,24 +97,24 @@ Neighbor list info ...
|
||||
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 6.80139 on 4 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 7.0215129e-37 -767.88567 -15559.577 -15514.916
|
||||
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 1.0343915e-09 -767.86822 -15557.96 -15514.916
|
||||
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 4.4886362e-09 -767.81819 -15553.39 -15514.916
|
||||
Loop time of 6.6465 on 4 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s
|
||||
Performance: 0.130 ns/day, 184.625 hours/ns, 15.046 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60
|
||||
Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85
|
||||
Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84
|
||||
Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28
|
||||
Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03
|
||||
Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21
|
||||
Other | | 0.002119 | | | 0.03
|
||||
Comm | 0.026179 | 0.042528 | 0.054258 | 5.0 | 0.64
|
||||
Output | 0.0018868 | 0.001893 | 0.0019078 | 0.0 | 0.03
|
||||
Modify | 2.801 | 2.8024 | 2.8039 | 0.1 | 42.16
|
||||
Other | | 0.002123 | | | 0.03
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.00166583 secs
|
||||
create_atoms CPU = 0.00161791 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -99,24 +99,24 @@ Neighbor list info ...
|
||||
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 -15175.402 -15130.741
|
||||
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75
|
||||
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774
|
||||
Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 7.5993542e-37 -767.89759 -15559.59 -15514.929
|
||||
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 1.0281024e-09 -767.88039 -15557.958 -15514.929
|
||||
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 4.0389855e-09 -767.83109 -15553.345 -15514.929
|
||||
Loop time of 15.3675 on 1 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 0.056 ns/day, 426.874 hours/ns, 6.507 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 | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52
|
||||
Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34
|
||||
Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38
|
||||
Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09
|
||||
Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04
|
||||
Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98
|
||||
Other | | 0.00478 | | | 0.03
|
||||
Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.09
|
||||
Output | 0.006103 | 0.006103 | 0.006103 | 0.0 | 0.04
|
||||
Modify | 9.8438 | 9.8438 | 9.8438 | 0.0 | 64.06
|
||||
Other | | 0.004046 | | | 0.03
|
||||
|
||||
Nlocal: 3456 ave 3456 max 3456 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +19,7 @@ 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 = 0.00123286 secs
|
||||
create_atoms CPU = 0.000971079 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -99,24 +99,24 @@ Neighbor list info ...
|
||||
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 4.4084 on 4 procs for 100 steps with 3456 atoms
|
||||
0 0 -1 0 0 1 4.6346382e-37 -767.89759 -15559.59 -15514.929
|
||||
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 9.9494035e-10 -767.88014 -15557.972 -15514.929
|
||||
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 3.9088598e-09 -767.8301 -15553.402 -15514.929
|
||||
Loop time of 4.2664 on 4 procs for 100 steps with 3456 atoms
|
||||
|
||||
Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s
|
||||
Performance: 0.203 ns/day, 118.511 hours/ns, 23.439 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38
|
||||
Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58
|
||||
Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23
|
||||
Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64
|
||||
Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04
|
||||
Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30
|
||||
Other | | 0.002175 | | | 0.05
|
||||
Comm | 0.024395 | 0.024487 | 0.024633 | 0.1 | 0.57
|
||||
Output | 0.0018759 | 0.0018809 | 0.001894 | 0.0 | 0.04
|
||||
Modify | 2.7639 | 2.7641 | 2.7643 | 0.0 | 64.79
|
||||
Other | | 0.00197 | | | 0.05
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,136 +0,0 @@
|
||||
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 = 0.000422955 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 -1070.429 394.43342 -1067.2103
|
||||
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067
|
||||
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991
|
||||
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894
|
||||
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784
|
||||
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166
|
||||
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153
|
||||
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407
|
||||
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297
|
||||
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198
|
||||
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101
|
||||
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1
|
||||
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882
|
||||
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744
|
||||
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595
|
||||
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445
|
||||
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302
|
||||
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171
|
||||
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054
|
||||
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941
|
||||
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822
|
||||
Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms
|
||||
|
||||
Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 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 | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66
|
||||
Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27
|
||||
Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37
|
||||
Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23
|
||||
Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27
|
||||
Other | | 0.003381 | | | 0.20
|
||||
|
||||
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: 0:00:01
|
||||
137
examples/SPIN/iron/log.30Mar20.spin.iron.g++.1
Normal file
137
examples/SPIN/iron/log.30Mar20.spin.iron.g++.1
Normal file
@ -0,0 +1,137 @@
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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 = 0.000427961 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_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 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 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
|
||||
50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392
|
||||
100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392
|
||||
150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392
|
||||
200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392
|
||||
250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392
|
||||
300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392
|
||||
350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392
|
||||
400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392
|
||||
450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392
|
||||
500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392
|
||||
550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392
|
||||
600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392
|
||||
650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392
|
||||
700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392
|
||||
750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392
|
||||
800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392
|
||||
850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392
|
||||
900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392
|
||||
950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392
|
||||
1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392
|
||||
Loop time of 1.6842 on 1 procs for 1000 steps with 250 atoms
|
||||
|
||||
Performance: 5.130 ns/day, 4.678 hours/ns, 593.753 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 | 0.78195 | 0.78195 | 0.78195 | 0.0 | 46.43
|
||||
Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 0.27
|
||||
Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 1.36
|
||||
Output | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.23
|
||||
Modify | 0.86736 | 0.86736 | 0.86736 | 0.0 | 51.50
|
||||
Other | | 0.003444 | | | 0.20
|
||||
|
||||
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: 0:00:01
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.000705957 secs
|
||||
create_atoms CPU = 0.000764847 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -38,6 +38,7 @@ neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
||||
fix 3 all nve/spin lattice moving
|
||||
@ -81,41 +82,41 @@ Neighbor list info ...
|
||||
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 1.47769 on 4 procs for 1000 steps with 250 atoms
|
||||
0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
|
||||
50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392
|
||||
100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392
|
||||
150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392
|
||||
200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392
|
||||
250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392
|
||||
300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392
|
||||
350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392
|
||||
400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392
|
||||
450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392
|
||||
500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392
|
||||
550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392
|
||||
600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392
|
||||
650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392
|
||||
700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392
|
||||
750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392
|
||||
800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392
|
||||
850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392
|
||||
900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
|
||||
950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
|
||||
1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
|
||||
Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms
|
||||
|
||||
Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 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 | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38
|
||||
Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08
|
||||
Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03
|
||||
Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12
|
||||
Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30
|
||||
Other | | 0.001427 | | | 0.10
|
||||
Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42
|
||||
Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08
|
||||
Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07
|
||||
Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11
|
||||
Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23
|
||||
Other | | 0.001447 | | | 0.10
|
||||
|
||||
Nlocal: 62.5 ave 66 max 60 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.00101709 secs
|
||||
create_atoms CPU = 0.000488997 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -81,41 +81,41 @@ Neighbor list info ...
|
||||
bin: standard
|
||||
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 -1097.7914 -1094.5727
|
||||
50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733
|
||||
100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751
|
||||
150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779
|
||||
200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813
|
||||
250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848
|
||||
300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881
|
||||
350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907
|
||||
400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924
|
||||
450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932
|
||||
500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932
|
||||
550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925
|
||||
600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914
|
||||
650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59
|
||||
700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886
|
||||
750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873
|
||||
800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861
|
||||
850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852
|
||||
900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844
|
||||
950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584
|
||||
1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837
|
||||
Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms
|
||||
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
|
||||
100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
|
||||
150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
|
||||
200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
|
||||
250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
|
||||
300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
|
||||
350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
|
||||
400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
|
||||
450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
|
||||
500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
|
||||
550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
|
||||
600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
|
||||
650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
|
||||
700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
|
||||
750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
|
||||
800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
|
||||
850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
|
||||
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
|
||||
Loop time of 1.70785 on 1 procs for 1000 steps with 250 atoms
|
||||
|
||||
Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s
|
||||
Performance: 5.059 ns/day, 4.744 hours/ns, 585.533 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 | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98
|
||||
Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26
|
||||
Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31
|
||||
Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20
|
||||
Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06
|
||||
Other | | 0.003404 | | | 0.19
|
||||
Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 46.15
|
||||
Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.27
|
||||
Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 1.34
|
||||
Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.20
|
||||
Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 51.84
|
||||
Other | | 0.003416 | | | 0.20
|
||||
|
||||
Nlocal: 250 ave 250 max 250 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.000651121 secs
|
||||
create_atoms CPU = 0.00102901 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -102,20 +102,20 @@ 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
|
||||
Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
|
||||
Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms
|
||||
|
||||
Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 5.791 ns/day, 4.144 hours/ns, 670.259 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41
|
||||
Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08
|
||||
Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06
|
||||
Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10
|
||||
Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25
|
||||
Other | | 0.001434 | | | 0.10
|
||||
Pair | 0.22188 | 0.23022 | 0.23629 | 1.2 | 15.43
|
||||
Neigh | 0.0011537 | 0.0012084 | 0.0012586 | 0.1 | 0.08
|
||||
Comm | 0.068881 | 0.074134 | 0.083032 | 2.1 | 4.97
|
||||
Output | 0.0014582 | 0.001489 | 0.0015554 | 0.1 | 0.10
|
||||
Modify | 1.1825 | 1.1835 | 1.1845 | 0.1 | 79.33
|
||||
Other | | 0.001403 | | | 0.09
|
||||
|
||||
Nlocal: 62.5 ave 66 max 60 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.000484943 secs
|
||||
create_atoms CPU = 0.00049305 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -38,6 +38,7 @@ neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
||||
fix 3 all nve/spin lattice moving
|
||||
@ -55,7 +56,7 @@ 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_style custom step time v_magnorm pe v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -80,42 +81,42 @@ Neighbor list info ...
|
||||
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 -2218.3068
|
||||
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371
|
||||
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471
|
||||
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748
|
||||
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678
|
||||
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698
|
||||
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136
|
||||
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273
|
||||
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417
|
||||
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873
|
||||
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39
|
||||
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684
|
||||
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342
|
||||
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904
|
||||
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244
|
||||
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034
|
||||
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997
|
||||
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122
|
||||
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547
|
||||
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298
|
||||
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262
|
||||
Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018
|
||||
50 0.005 0.028733807 -2224.6473 0.070491717 101.47879 -56307.038 -2218.1018
|
||||
100 0.01 0.028733815 -2224.6635 -0.70937134 101.7311 5851.6355 -2218.1018
|
||||
150 0.015 0.028733823 -2224.5281 -1.853981 99.63039 2395.8677 -2218.1018
|
||||
200 0.02 0.028733828 -2224.2197 -3.2679239 94.850105 1482.3486 -2218.1018
|
||||
250 0.025 0.028733824 -2223.8066 -4.863967 88.444584 1100.7396 -2218.1018
|
||||
300 0.03 0.028733807 -2223.4353 -6.5763457 82.689581 899.56642 -2218.1018
|
||||
350 0.035 0.028733783 -2223.2689 -8.3489158 80.108798 768.64457 -2218.1018
|
||||
400 0.04 0.028733763 -2223.4151 -10.120216 82.374947 670.03091 -2218.1018
|
||||
450 0.045 0.028733755 -2223.8949 -11.828932 89.814597 593.77931 -2218.1018
|
||||
500 0.05 0.028733762 -2224.6419 -13.423712 101.39613 535.03371 -2218.1018
|
||||
550 0.055 0.028733783 -2225.5242 -14.866724 115.07399 489.92024 -2218.1018
|
||||
600 0.06 0.028733801 -2226.3952 -16.135279 128.57849 458.66654 -2218.1018
|
||||
650 0.065 0.028733804 -2227.1464 -17.222838 140.22402 440.11437 -2218.1018
|
||||
700 0.07 0.028733795 -2227.752 -18.154813 149.61295 425.91356 -2218.1018
|
||||
750 0.075 0.028733781 -2228.2659 -18.996903 157.5814 412.82654 -2218.1018
|
||||
800 0.08 0.028733768 -2228.7393 -19.804249 164.92075 407.77954 -2218.1018
|
||||
850 0.085 0.028733752 -2229.1748 -20.579151 171.67278 406.84726 -2218.1018
|
||||
900 0.09 0.028733728 -2229.5618 -21.294277 177.67238 399.69633 -2218.1018
|
||||
950 0.095 0.028733715 -2229.9224 -21.943945 183.2621 389.92281 -2218.1018
|
||||
1000 0.1 0.02873374 -2230.292 -22.551277 188.99284 383.19592 -2218.1018
|
||||
Loop time of 4.28976 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s
|
||||
Performance: 2.014 ns/day, 11.916 hours/ns, 233.113 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 | 2.038 | 2.038 | 2.038 | 0.0 | 47.33
|
||||
Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36
|
||||
Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76
|
||||
Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33
|
||||
Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10
|
||||
Other | | 0.005288 | | | 0.12
|
||||
Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 47.39
|
||||
Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 0.38
|
||||
Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.76
|
||||
Output | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.33
|
||||
Modify | 2.1889 | 2.1889 | 2.1889 | 0.0 | 51.03
|
||||
Other | | 0.005065 | | | 0.12
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.000733852 secs
|
||||
create_atoms CPU = 0.000828981 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -38,6 +38,7 @@ neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
||||
fix 3 all nve/spin lattice moving
|
||||
@ -55,7 +56,7 @@ 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_style custom step time v_magnorm pe v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -80,42 +81,42 @@ Neighbor list info ...
|
||||
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 2.47211 on 4 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018
|
||||
50 0.005 0.028733805 -2224.4707 0.25324083 98.741633 -15727.749 -2218.1018
|
||||
100 0.01 0.028733812 -2224.3632 -0.37320751 97.073875 11244.373 -2218.1018
|
||||
150 0.015 0.028733819 -2224.1696 -1.3971549 94.073447 3250.0517 -2218.1018
|
||||
200 0.02 0.028733825 -2223.8695 -2.7238372 89.419944 1838.752 -2218.1018
|
||||
250 0.025 0.028733829 -2223.5247 -4.2684428 84.07494 1304.3675 -2218.1018
|
||||
300 0.03 0.028733824 -2223.266 -5.9636712 80.06368 1025.7815 -2218.1018
|
||||
350 0.035 0.02873381 -2223.221 -7.7386326 79.366702 844.49729 -2218.1018
|
||||
400 0.04 0.028733802 -2223.4588 -9.5148059 83.052751 715.20758 -2218.1018
|
||||
450 0.045 0.028733806 -2223.9896 -11.234935 91.282747 621.75552 -2218.1018
|
||||
500 0.05 0.02873381 -2224.7775 -12.875184 103.49836 550.04479 -2218.1018
|
||||
550 0.055 0.028733808 -2225.7236 -14.413473 118.16526 495.70417 -2218.1018
|
||||
600 0.06 0.028733803 -2226.67 -15.812466 132.83837 461.35805 -2218.1018
|
||||
650 0.065 0.028733808 -2227.4809 -17.061311 145.41049 444.38951 -2218.1018
|
||||
700 0.07 0.028733818 -2228.0887 -18.181903 154.83414 438.85866 -2218.1018
|
||||
750 0.075 0.028733823 -2228.4598 -19.176259 160.58645 436.90462 -2218.1018
|
||||
800 0.08 0.028733825 -2228.6173 -20.035157 163.02829 429.73193 -2218.1018
|
||||
850 0.085 0.028733825 -2228.707 -20.806548 164.4197 419.73763 -2218.1018
|
||||
900 0.09 0.028733829 -2228.9287 -21.571419 167.8571 411.59699 -2218.1018
|
||||
950 0.095 0.028733825 -2229.39 -22.365879 175.00875 402.66175 -2218.1018
|
||||
1000 0.1 0.028733821 -2230.014 -23.133464 184.68305 391.05824 -2218.1018
|
||||
Loop time of 2.4967 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 3.461 ns/day, 6.935 hours/ns, 400.528 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94
|
||||
Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17
|
||||
Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37
|
||||
Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19
|
||||
Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25
|
||||
Other | | 0.002016 | | | 0.08
|
||||
Pair | 0.56602 | 0.57191 | 0.57641 | 0.5 | 22.91
|
||||
Neigh | 0.0040138 | 0.0041498 | 0.0043001 | 0.2 | 0.17
|
||||
Comm | 0.10294 | 0.10725 | 0.11458 | 1.5 | 4.30
|
||||
Output | 0.0047452 | 0.0047795 | 0.0048621 | 0.1 | 0.19
|
||||
Modify | 1.8049 | 1.8066 | 1.8079 | 0.1 | 72.36
|
||||
Other | | 0.002003 | | | 0.08
|
||||
|
||||
Nlocal: 125 ave 139 max 112 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.00109196 secs
|
||||
create_atoms CPU = 0.00045085 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -56,7 +56,7 @@ 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_style custom step time v_magnorm pe v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -81,42 +81,42 @@ Neighbor list info ...
|
||||
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 0.455085 100.03408 -4301.853 -2218.2955
|
||||
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258
|
||||
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358
|
||||
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636
|
||||
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566
|
||||
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585
|
||||
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022
|
||||
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158
|
||||
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03
|
||||
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758
|
||||
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785
|
||||
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569
|
||||
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225
|
||||
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787
|
||||
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127
|
||||
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916
|
||||
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876
|
||||
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993
|
||||
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406
|
||||
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149
|
||||
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111
|
||||
Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905
|
||||
50 0.005 0.028732021 -2224.6359 0.081895124 101.47887 -34407.888 -2218.0904
|
||||
100 0.01 0.0287304 -2224.6517 -0.69755414 101.73105 6238.4535 -2218.09
|
||||
150 0.015 0.028729403 -2224.5158 -1.8417372 99.629794 2452.7607 -2218.0896
|
||||
200 0.02 0.028731067 -2224.2073 -3.2554838 94.849715 1501.8625 -2218.0895
|
||||
250 0.025 0.028732765 -2223.7944 -4.851641 88.447019 1110.3291 -2218.0895
|
||||
300 0.03 0.028728169 -2223.4237 -6.5643692 82.697813 905.2202 -2218.0896
|
||||
350 0.035 0.02871707 -2223.2576 -8.3372672 80.122838 772.40218 -2218.0896
|
||||
400 0.04 0.028706605 -2223.4037 -10.108553 82.389555 672.72236 -2218.0895
|
||||
450 0.045 0.028701727 -2223.883 -11.816999 89.823176 595.82956 -2218.0894
|
||||
500 0.05 0.028706691 -2224.6296 -13.411565 101.39804 536.65866 -2218.0894
|
||||
550 0.055 0.028714065 -2225.5117 -14.854639 115.07511 491.25787 -2218.0893
|
||||
600 0.06 0.028713691 -2226.3826 -16.123209 128.58093 459.82107 -2218.089
|
||||
650 0.065 0.028713232 -2227.1333 -17.210742 140.22137 441.15183 -2218.089
|
||||
700 0.07 0.02871245 -2227.7384 -18.142557 149.60156 426.80154 -2218.0889
|
||||
750 0.075 0.028712431 -2228.2524 -18.984934 157.56849 413.61924 -2218.0891
|
||||
800 0.08 0.02872489 -2228.7266 -19.793136 164.91833 408.49483 -2218.0892
|
||||
850 0.085 0.028733709 -2229.1638 -20.569819 171.69348 407.47868 -2218.0894
|
||||
900 0.09 0.028737031 -2229.5524 -21.287104 177.71981 400.24086 -2218.0894
|
||||
950 0.095 0.028743446 -2229.9131 -21.938194 183.31613 390.46773 -2218.089
|
||||
1000 0.1 0.028751809 -2230.2806 -22.545689 189.01672 383.80802 -2218.0888
|
||||
Loop time of 4.46096 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s
|
||||
Performance: 1.937 ns/day, 12.392 hours/ns, 224.167 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 | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88
|
||||
Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36
|
||||
Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75
|
||||
Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64
|
||||
Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26
|
||||
Other | | 0.005233 | | | 0.12
|
||||
Pair | 2.0813 | 2.0813 | 2.0813 | 0.0 | 46.65
|
||||
Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.36
|
||||
Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.73
|
||||
Output | 0.02771 | 0.02771 | 0.02771 | 0.0 | 0.62
|
||||
Modify | 2.2983 | 2.2983 | 2.2983 | 0.0 | 51.52
|
||||
Other | | 0.005103 | | | 0.11
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
@ -19,7 +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 = 0.000827074 secs
|
||||
create_atoms CPU = 0.000782013 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -56,7 +56,7 @@ 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_style custom step time v_magnorm pe v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -81,42 +81,42 @@ Neighbor list info ...
|
||||
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 0.455085 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 2.5947 on 4 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905
|
||||
50 0.005 0.028732088 -2224.4593 0.26463371 98.74184 -13360.862 -2218.0904
|
||||
100 0.01 0.02873076 -2224.3514 -0.36143851 97.074246 12749.405 -2218.09
|
||||
150 0.015 0.028730298 -2224.1575 -1.3850362 94.073558 3353.8731 -2218.0897
|
||||
200 0.02 0.028733079 -2223.8571 -2.7114965 89.419616 1868.0661 -2218.0895
|
||||
250 0.025 0.028735725 -2223.5121 -4.2558913 84.074249 1317.4563 -2218.0893
|
||||
300 0.03 0.028728939 -2223.2534 -5.9510826 80.063263 1033.1632 -2218.0893
|
||||
350 0.035 0.028716731 -2223.2086 -7.7261895 79.36782 849.1925 -2218.0893
|
||||
400 0.04 0.02871114 -2223.4464 -9.5023795 83.055773 718.36408 -2218.0893
|
||||
450 0.045 0.02870879 -2223.9772 -11.222456 91.28713 624.04151 -2218.0891
|
||||
500 0.05 0.028708873 -2224.7652 -12.862835 103.50343 551.85983 -2218.0892
|
||||
550 0.055 0.028710315 -2225.7112 -14.401137 118.16778 497.19527 -2218.0893
|
||||
600 0.06 0.028707016 -2226.6569 -15.799412 132.83264 462.57721 -2218.089
|
||||
650 0.065 0.028706727 -2227.4667 -17.047289 145.39247 445.40608 -2218.0888
|
||||
700 0.07 0.028710482 -2228.0737 -18.167238 154.80131 439.71677 -2218.0889
|
||||
750 0.075 0.028705169 -2228.444 -19.160954 160.53663 437.67621 -2218.0892
|
||||
800 0.08 0.028695336 -2228.6 -20.018327 162.95918 430.42912 -2218.089
|
||||
850 0.085 0.028688393 -2228.6885 -20.787999 164.33238 420.42991 -2218.0889
|
||||
900 0.09 0.028684101 -2228.9098 -21.551488 167.76167 412.29955 -2218.089
|
||||
950 0.095 0.028684705 -2229.3715 -22.344783 174.918 403.31757 -2218.0891
|
||||
1000 0.1 0.028691284 -2229.9963 -23.110976 184.60192 391.677 -2218.0893
|
||||
Loop time of 2.47906 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 3.485 ns/day, 6.886 hours/ns, 403.379 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41
|
||||
Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16
|
||||
Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68
|
||||
Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35
|
||||
Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32
|
||||
Other | | 0.002217 | | | 0.09
|
||||
Pair | 0.56758 | 0.5737 | 0.58816 | 1.1 | 23.14
|
||||
Neigh | 0.0040202 | 0.0041578 | 0.0043211 | 0.2 | 0.17
|
||||
Comm | 0.095586 | 0.11185 | 0.11853 | 2.8 | 4.51
|
||||
Output | 0.0089667 | 0.0089974 | 0.0090702 | 0.0 | 0.36
|
||||
Modify | 1.7759 | 1.7783 | 1.7802 | 0.1 | 71.73
|
||||
Other | | 0.002029 | | | 0.08
|
||||
|
||||
Nlocal: 125 ave 139 max 112 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
8192 atoms
|
||||
read_data CPU = 0.0127251 secs
|
||||
read_data CPU = 0.0118952 secs
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
@ -41,8 +41,8 @@ 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 20
|
||||
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -66,33 +66,28 @@ Neighbor list info ...
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
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 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918
|
||||
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452
|
||||
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597
|
||||
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609
|
||||
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289
|
||||
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788
|
||||
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967
|
||||
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755
|
||||
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279
|
||||
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998
|
||||
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035
|
||||
Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
|
||||
Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes
|
||||
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
||||
0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917
|
||||
20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255
|
||||
40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151
|
||||
60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311
|
||||
80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816
|
||||
100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524
|
||||
Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms
|
||||
|
||||
Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 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 | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87
|
||||
Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16
|
||||
Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39
|
||||
Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42
|
||||
Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03
|
||||
Other | | 0.01854 | | | 0.12
|
||||
Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32
|
||||
Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60
|
||||
Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37
|
||||
Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45
|
||||
Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16
|
||||
Other | | 0.01532 | | | 0.10
|
||||
|
||||
Nlocal: 8192 ave 8192 max 8192 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -110,4 +105,4 @@ Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:15
|
||||
Total wall time: 0:00:14
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data
|
||||
1 by 1 by 4 MPI processor grid
|
||||
reading atoms ...
|
||||
8192 atoms
|
||||
read_data CPU = 0.0103889 secs
|
||||
read_data CPU = 0.0181651 secs
|
||||
|
||||
mass 1 58.93
|
||||
|
||||
@ -41,8 +41,8 @@ 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 20
|
||||
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -66,33 +66,28 @@ Neighbor list info ...
|
||||
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 4.32342 on 4 procs for 100 steps with 8192 atoms
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes
|
||||
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
||||
0 0 0.0177864461018739 -37220.5576936996 -1323.65841279979 2548.797549338 0 -37220.5576936996
|
||||
20 0.002 0.0177863936833753 -37220.5994965026 -1323.70032172864 2519.8055385037 0.0394803245313843 -37220.5576959254
|
||||
40 0.004 0.0177864533855652 -37220.7175609833 -1323.8199247464 2447.83102207917 0.150986513868405 -37220.557701015
|
||||
60 0.006 0.0177865576955448 -37220.8942651864 -1324.0029346455 2367.91034677324 0.317876312538184 -37220.5577073314
|
||||
80 0.008 0.0177865881669081 -37221.1075077771 -1324.23190693081 2303.19965736826 0.519276589926842 -37220.557713381
|
||||
100 0.01 0.017786564605084 -37221.335698964 -1324.49029060173 2257.76286027282 0.734797098519806 -37220.557717952
|
||||
Loop time of 4.28539 on 4 procs for 100 steps with 8192 atoms
|
||||
|
||||
Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
|
||||
Performance: 0.202 ns/day, 119.039 hours/ns, 23.335 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58
|
||||
Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73
|
||||
Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37
|
||||
Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63
|
||||
Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59
|
||||
Other | | 0.003968 | | | 0.09
|
||||
Pair | 1.1858 | 1.19 | 1.1928 | 0.2 | 27.77
|
||||
Neigh | 0.95854 | 0.96256 | 0.96919 | 0.4 | 22.46
|
||||
Comm | 0.037895 | 0.047635 | 0.054238 | 2.8 | 1.11
|
||||
Output | 0.61455 | 0.62999 | 0.64348 | 1.4 | 14.70
|
||||
Modify | 1.4377 | 1.4509 | 1.4673 | 0.9 | 33.86
|
||||
Other | | 0.004326 | | | 0.10
|
||||
|
||||
Nlocal: 2048 ave 2061 max 2035 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# start a spin-lattice simulation from a data file
|
||||
units metal
|
||||
atom_style spin
|
||||
@ -10,13 +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)
|
||||
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752)
|
||||
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 = 0.000396967 secs
|
||||
read_restart CPU = 0.00177002 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions
|
||||
|
||||
@ -47,8 +47,8 @@ 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 20
|
||||
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -72,33 +72,28 @@ Neighbor list info ...
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
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 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222
|
||||
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858
|
||||
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815
|
||||
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596
|
||||
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618
|
||||
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201
|
||||
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359
|
||||
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953
|
||||
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883
|
||||
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392
|
||||
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458
|
||||
Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes
|
||||
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
||||
1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089
|
||||
1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396
|
||||
1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286
|
||||
1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723
|
||||
1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887
|
||||
1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824
|
||||
Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms
|
||||
|
||||
Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s
|
||||
Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 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 | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93
|
||||
Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29
|
||||
Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72
|
||||
Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93
|
||||
Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00
|
||||
Other | | 0.001249 | | | 0.13
|
||||
Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60
|
||||
Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46
|
||||
Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71
|
||||
Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37
|
||||
Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73
|
||||
Other | | 0.001222 | | | 0.12
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# start a spin-lattice simulation from a data file
|
||||
units metal
|
||||
atom_style spin
|
||||
@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil
|
||||
1 by 2 by 2 MPI processor grid
|
||||
restoring pair style spin/exchange from restart
|
||||
500 atoms
|
||||
read_restart CPU = 0.000922918 secs
|
||||
read_restart CPU = 0.001544 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions
|
||||
|
||||
@ -46,8 +46,8 @@ 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 20
|
||||
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -71,33 +71,28 @@ Neighbor list info ...
|
||||
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 0.410707 on 4 procs for 100 steps with 500 atoms
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes
|
||||
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
||||
1000 0 0.108317262557656 -2205.7648720085 -10.7649197733649 5076.8495737242 0 -2205.7648720085
|
||||
1020 0.002 0.108317316207642 -2205.8021103808 -10.8022550521284 5018.9568156529 0.577304308061779 -2205.76487378396
|
||||
1040 0.004 0.108317347902639 -2205.90771081804 -10.9092708400684 4927.95873059348 2.21443916694928 -2205.76487769286
|
||||
1060 0.006 0.108317342445881 -2206.06738587612 -11.0748008315013 4837.32877526428 4.68991471343994 -2205.76488256723
|
||||
1080 0.008 0.108317320750099 -2206.26307869757 -11.2852665775656 4752.65641838558 7.7237915384778 -2205.76488786888
|
||||
1100 0.01 0.108317284409678 -2206.47496468544 -11.5258560062539 4656.82944752479 11.0087299868288 -2205.76489265829
|
||||
Loop time of 0.431045 on 4 procs for 100 steps with 500 atoms
|
||||
|
||||
Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s
|
||||
Performance: 2.004 ns/day, 11.973 hours/ns, 231.995 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 | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38
|
||||
Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69
|
||||
Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31
|
||||
Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90
|
||||
Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63
|
||||
Other | | 0.0003724 | | | 0.09
|
||||
Pair | 0.088207 | 0.088619 | 0.088949 | 0.1 | 20.56
|
||||
Neigh | 0.06517 | 0.066388 | 0.068188 | 0.5 | 15.40
|
||||
Comm | 0.01411 | 0.015963 | 0.017203 | 0.9 | 3.70
|
||||
Output | 0.040537 | 0.042234 | 0.043886 | 0.6 | 9.80
|
||||
Modify | 0.21579 | 0.21742 | 0.21891 | 0.2 | 50.44
|
||||
Other | | 0.0004218 | | | 0.10
|
||||
|
||||
Nlocal: 125 ave 127 max 122 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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
|
||||
create_atoms CPU = 0.000552893 secs
|
||||
create_atoms CPU = 0.00110984 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -51,7 +51,7 @@ 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 v_emag temp etotal
|
||||
thermo 100
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -71,32 +71,32 @@ Neighbor list info ...
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
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 0.89911794
|
||||
100 0.01 0.077628154 0.73387834 0 0.36693917
|
||||
200 0.02 0.076678996 -0.4048463 0 -0.20242315
|
||||
300 0.03 0.079174837 -1.3519103 0 -0.67595514
|
||||
400 0.04 0.085031632 -3.0345702 0 -1.5172851
|
||||
500 0.05 0.08702747 -4.0853256 0 -2.0426628
|
||||
600 0.06 0.087066482 -5.259549 0 -2.6297745
|
||||
700 0.07 0.089788894 -6.629076 0 -3.314538
|
||||
800 0.08 0.091699611 -8.0574087 0 -4.0287043
|
||||
900 0.09 0.090038899 -9.2012019 0 -4.600601
|
||||
1000 0.1 0.093257309 -10.470452 0 -5.2352261
|
||||
Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp TotEng
|
||||
0 0 0.076558814 1.7982359 1.7982359 0 1.7982359
|
||||
100 0.01 0.077628154 0.73387834 0.73387834 0 0.73387834
|
||||
200 0.02 0.076678996 -0.4048463 -0.4048463 0 -0.4048463
|
||||
300 0.03 0.079174837 -1.3519103 -1.3519103 0 -1.3519103
|
||||
400 0.04 0.085031632 -3.0345702 -3.0345702 0 -3.0345702
|
||||
500 0.05 0.08702747 -4.0853256 -4.0853256 0 -4.0853256
|
||||
600 0.06 0.087066482 -5.259549 -5.259549 0 -5.259549
|
||||
700 0.07 0.089788894 -6.629076 -6.629076 0 -6.629076
|
||||
800 0.08 0.091699611 -8.0574087 -8.0574087 0 -8.0574087
|
||||
900 0.09 0.090038899 -9.2012019 -9.2012019 0 -9.2012019
|
||||
1000 0.1 0.093257309 -10.470452 -10.470452 0 -10.470452
|
||||
Loop time of 3.38866 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 2.550 ns/day, 9.413 hours/ns, 295.102 timesteps/s
|
||||
99.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56
|
||||
Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58
|
||||
Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04
|
||||
Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71
|
||||
Other | | 0.003624 | | | 0.11
|
||||
Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.59
|
||||
Output | 1.3838 | 1.3838 | 1.3838 | 0.0 | 40.84
|
||||
Modify | 1.5145 | 1.5145 | 1.5145 | 0.0 | 44.69
|
||||
Other | | 0.003689 | | | 0.11
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -113,7 +113,6 @@ Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
write_restart restart_hcp_cobalt.equil
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:03
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# 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
|
||||
create_atoms CPU = 0.000751972 secs
|
||||
create_atoms CPU = 0.000762224 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -51,7 +51,7 @@ 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 v_emag temp etotal
|
||||
thermo 100
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -71,32 +71,32 @@ Neighbor list info ...
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
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 0.078299981 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 1.70473 on 4 procs for 1000 steps with 500 atoms
|
||||
Step Time v_magnorm PotEng v_emag Temp TotEng
|
||||
0 0 0.076558814 1.7982359 1.7982359 0 1.7982359
|
||||
100 0.01 0.078299981 0.88259584 0.88259584 0 0.88259584
|
||||
200 0.02 0.081260508 -0.43484722 -0.43484722 0 -0.43484722
|
||||
300 0.03 0.081195603 -1.7408209 -1.7408209 0 -1.7408209
|
||||
400 0.04 0.087298495 -3.4139038 -3.4139038 0 -3.4139038
|
||||
500 0.05 0.087663924 -4.3766089 -4.3766089 0 -4.3766089
|
||||
600 0.06 0.091713683 -5.8534921 -5.8534921 0 -5.8534921
|
||||
700 0.07 0.093779119 -6.706628 -6.706628 0 -6.706628
|
||||
800 0.08 0.097960611 -7.8688568 -7.8688568 0 -7.8688568
|
||||
900 0.09 0.10193463 -9.5888008 -9.5888008 0 -9.5888008
|
||||
1000 0.1 0.10831726 -10.76492 -10.76492 0 -10.76492
|
||||
Loop time of 1.77116 on 4 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 4.878 ns/day, 4.920 hours/ns, 564.603 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 | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00
|
||||
Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08
|
||||
Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67
|
||||
Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18
|
||||
Other | | 0.001322 | | | 0.08
|
||||
Comm | 0.05593 | 0.058951 | 0.062542 | 1.2 | 3.33
|
||||
Output | 0.38413 | 0.40227 | 0.41918 | 2.1 | 22.71
|
||||
Modify | 1.1736 | 1.1903 | 1.2068 | 1.2 | 67.20
|
||||
Other | | 0.001427 | | | 0.08
|
||||
|
||||
Nlocal: 125 ave 125 max 125 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -113,7 +113,6 @@ Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
write_restart restart_hcp_cobalt.equil
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:01
|
||||
BIN
examples/SPIN/read_restart/restart_hcp_cobalt.equil
Normal file
BIN
examples/SPIN/read_restart/restart_hcp_cobalt.equil
Normal file
Binary file not shown.
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
|
||||
units metal
|
||||
dimension 3
|
||||
@ -18,10 +18,10 @@ 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 = 0.000998974 secs
|
||||
create_atoms CPU = 0.001055 secs
|
||||
create_atoms 2 region reg2
|
||||
Created 80 atoms
|
||||
create_atoms CPU = 4.1008e-05 secs
|
||||
create_atoms CPU = 0.000218153 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -59,7 +59,7 @@ 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_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -68,7 +68,7 @@ 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 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)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -87,26 +87,26 @@ Neighbor list info ...
|
||||
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 24.9364200982478 0.121881906963737
|
||||
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527
|
||||
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055
|
||||
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375
|
||||
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781
|
||||
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539
|
||||
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743
|
||||
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626
|
||||
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445
|
||||
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918
|
||||
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518
|
||||
Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
|
||||
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
|
||||
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527
|
||||
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00377928879167604 0.0834709010541719 0.0834709010541712 0.0834709010541719
|
||||
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.00031722996860077 0.0832283413495717 0.0832283413495712 0.0832283413495717
|
||||
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250733 0.0832377953250725 0.0832377953250733
|
||||
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.083244344104517 0.0832443441045165 0.083244344104517
|
||||
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.083246108993562 0.0832461089935612 0.083246108993562
|
||||
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731265 0.0832465159731254 0.0832465159731265
|
||||
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 5.27704815780927e-09 0.083246603592368 0.0832466035923677 0.083246603592368
|
||||
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447961 0.0832466213447953 0.0832466213447961
|
||||
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514288e-11 0.0832466246300996 0.083246624630099 0.0832466246300996
|
||||
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.083246625128602 0.0832466251286012 0.083246625128602
|
||||
Loop time of 0.0999272 on 1 procs for 1000 steps with 200 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 =
|
||||
0.121881906964 0.0368524944375 0.0368524944375
|
||||
0.251043691627 0.0832466251273 0.0832466251286
|
||||
Force two-norm initial, final = 0 0
|
||||
Force max component initial, final = 0 0
|
||||
Final line search alpha, max atom move = 0 0
|
||||
@ -115,12 +115,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77
|
||||
Pair | 0.089765 | 0.089765 | 0.089765 | 0.0 | 89.83
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08
|
||||
Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44
|
||||
Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37
|
||||
Other | | 0.004197 | | | 4.34
|
||||
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07
|
||||
Output | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.32
|
||||
Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 2.47
|
||||
Other | | 0.004302 | | | 4.30
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
|
||||
units metal
|
||||
dimension 3
|
||||
@ -18,10 +18,10 @@ 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 = 0.000770092 secs
|
||||
create_atoms CPU = 0.000792027 secs
|
||||
create_atoms 2 region reg2
|
||||
Created 80 atoms
|
||||
create_atoms CPU = 7.9155e-05 secs
|
||||
create_atoms CPU = 0.000160933 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -59,7 +59,7 @@ 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_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
|
||||
thermo_modify format float %20.15g
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
@ -68,7 +68,7 @@ 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 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)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -87,26 +87,26 @@ Neighbor list info ...
|
||||
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 0.0617704 on 4 procs for 1000 steps with 200 atoms
|
||||
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
|
||||
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527
|
||||
100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00377928879167604 0.0834709010541715 0.0834709010541708 0.0834709010541715
|
||||
200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.00031722996860077 0.0832283413495714 0.0832283413495707 0.0832283413495714
|
||||
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250728 0.0832377953250722 0.0832377953250728
|
||||
400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.0832443441045167 0.0832443441045159 0.0832443441045167
|
||||
500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.0832461089935615 0.0832461089935607 0.0832461089935615
|
||||
600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731258 0.0832465159731252 0.0832465159731258
|
||||
700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 5.27704815780927e-09 0.0832466035923679 0.0832466035923672 0.0832466035923679
|
||||
800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447956 0.0832466213447949 0.0832466213447956
|
||||
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514289e-11 0.0832466246300992 0.0832466246300985 0.0832466246300992
|
||||
1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.0832466251286016 0.083246625128601 0.0832466251286016
|
||||
Loop time of 0.0425889 on 4 procs for 1000 steps with 200 atoms
|
||||
|
||||
98.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
99.8% 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
|
||||
0.251043691627 0.0832466251273 0.0832466251286
|
||||
Force two-norm initial, final = 0 0
|
||||
Force max component initial, final = 0 0
|
||||
Final line search alpha, max atom move = 0 0
|
||||
@ -115,12 +115,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18
|
||||
Pair | 0.021537 | 0.022273 | 0.022721 | 0.3 | 52.30
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97
|
||||
Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20
|
||||
Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41
|
||||
Other | | 0.01003 | | | 16.23
|
||||
Comm | 0.0090227 | 0.010484 | 0.011241 | 0.9 | 24.62
|
||||
Output | 0.0012829 | 0.0012937 | 0.001322 | 0.0 | 3.04
|
||||
Modify | 0.00059366 | 0.00065958 | 0.00074434 | 0.0 | 1.55
|
||||
Other | | 0.007879 | | | 18.50
|
||||
|
||||
Nlocal: 50 ave 50 max 50 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.00107217 secs
|
||||
create_atoms CPU = 0.00263715 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,10 +60,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
|
||||
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)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -88,35 +88,35 @@ Neighbor list info ...
|
||||
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 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
|
||||
50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011
|
||||
100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356
|
||||
150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089
|
||||
200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012
|
||||
250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511
|
||||
300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428
|
||||
350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675
|
||||
400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954
|
||||
450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536
|
||||
500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254
|
||||
550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963
|
||||
600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526
|
||||
650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057
|
||||
700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653
|
||||
750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769
|
||||
800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976
|
||||
850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243
|
||||
900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773
|
||||
950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554
|
||||
1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816
|
||||
Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms
|
||||
0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568
|
||||
50 0.005 0.000106105812337003 -128.302297864595 0.20852963611197 0 -128.302297864593
|
||||
100 0.01 7.95347901119144e-06 -131.443802454864 0.0443887208129934 0 -131.443802454864
|
||||
150 0.015 5.63006161138875e-07 -132.290742445363 0.0170945755448696 0 -132.290742445362
|
||||
200 0.02 5.07390677383517e-07 -132.617042381797 0.00722760902397416 0 -132.617042381794
|
||||
250 0.025 3.28458336892231e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196
|
||||
300 0.03 1.93294839202864e-07 -132.855050448035 0.00242748797849198 0 -132.855050448037
|
||||
350 0.035 1.13872157437693e-07 -132.916721243295 0.00190947374340301 0 -132.916721243294
|
||||
400 0.04 6.42075545620808e-08 -132.968673717532 0.00170812947236722 0 -132.968673717531
|
||||
450 0.045 3.44210513403008e-08 -133.016835853948 0.00162581891801001 0 -133.01683585395
|
||||
500 0.05 1.80394981485933e-08 -133.063285618522 0.00157948575061027 0 -133.063285618521
|
||||
550 0.055 9.54697157105863e-09 -133.108546735844 0.00153972043779074 0 -133.108546735848
|
||||
600 0.06 5.22455110720346e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224
|
||||
650 0.065 2.95172977724016e-09 -133.196213916157 0.00149013043325255 0 -133.196213916157
|
||||
700 0.07 1.6727567441294e-09 -133.239664937213 0.00150579785200124 0 -133.239664937215
|
||||
750 0.075 9.17127001723567e-10 -133.284143160988 0.00156098281158252 0 -133.284143160988
|
||||
800 0.08 4.72669535949609e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018
|
||||
850 0.085 2.25696738407094e-10 -133.380744852994 0.00178049276786377 0 -133.380744852991
|
||||
900 0.09 1.0030717061716e-10 -133.434486347662 0.00191080746296935 0 -133.434486347662
|
||||
950 0.095 4.19867626359036e-11 -133.491696918799 0.00200704481090777 0 -133.491696918798
|
||||
1000 0.1 1.64283478182092e-11 -133.550734414677 0.00202324820632667 0 -133.550734414676
|
||||
Loop time of 9.33368 on 1 procs for 1000 steps with 5780 atoms
|
||||
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-0.0819172086359 -66.778399627 -66.7789899524
|
||||
-0.157514482754 -133.549552626 -133.550734415
|
||||
Force two-norm initial, final = 0 0
|
||||
Force max component initial, final = 0 0
|
||||
Final line search alpha, max atom move = 0 0
|
||||
@ -125,12 +125,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88
|
||||
Pair | 8.8542 | 8.8542 | 8.8542 | 0.0 | 94.86
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26
|
||||
Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43
|
||||
Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32
|
||||
Other | | 0.1031 | | | 1.12
|
||||
Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.25
|
||||
Output | 0.31765 | 0.31765 | 0.31765 | 0.0 | 3.40
|
||||
Modify | 0.034948 | 0.034948 | 0.034948 | 0.0 | 0.37
|
||||
Other | | 0.1033 | | | 1.11
|
||||
|
||||
Nlocal: 5780 ave 5780 max 5780 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.00102711 secs
|
||||
create_atoms CPU = 0.00143695 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,10 +60,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
|
||||
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)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -88,35 +88,35 @@ Neighbor list info ...
|
||||
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 2.53419 on 4 procs for 1000 steps with 5780 atoms
|
||||
0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586
|
||||
50 0.005 0.000106105812337003 -128.302297864594 0.20852963611197 0 -128.302297864594
|
||||
100 0.01 7.95347901119157e-06 -131.443802454864 0.0443887208129933 0 -131.443802454864
|
||||
150 0.015 5.63006161138918e-07 -132.290742445363 0.0170945755448696 0 -132.290742445363
|
||||
200 0.02 5.07390677383159e-07 -132.617042381796 0.00722760902397417 0 -132.617042381796
|
||||
250 0.025 3.28458336892466e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196
|
||||
300 0.03 1.93294839202718e-07 -132.855050448036 0.00242748797849197 0 -132.855050448035
|
||||
350 0.035 1.1387215743759e-07 -132.916721243294 0.00190947374340302 0 -132.916721243294
|
||||
400 0.04 6.42075545625297e-08 -132.968673717531 0.00170812947236721 0 -132.968673717531
|
||||
450 0.045 3.44210513402635e-08 -133.016835853948 0.00162581891801002 0 -133.016835853949
|
||||
500 0.05 1.80394981487191e-08 -133.063285618522 0.00157948575061026 0 -133.063285618522
|
||||
550 0.055 9.54697157097866e-09 -133.108546735845 0.00153972043779074 0 -133.108546735845
|
||||
600 0.06 5.22455110708009e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224
|
||||
650 0.065 2.95172977729162e-09 -133.196213916157 0.00149013043325256 0 -133.196213916158
|
||||
700 0.07 1.67275674393186e-09 -133.239664937213 0.00150579785200123 0 -133.239664937213
|
||||
750 0.075 9.17127001716818e-10 -133.284143160989 0.00156098281158253 0 -133.284143160988
|
||||
800 0.08 4.72669535990986e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018
|
||||
850 0.085 2.25696738737671e-10 -133.380744852993 0.00178049276786377 0 -133.380744852993
|
||||
900 0.09 1.00307170296094e-10 -133.434486347661 0.00191080746296935 0 -133.434486347661
|
||||
950 0.095 4.19867626693269e-11 -133.4916969188 0.00200704481090778 0 -133.4916969188
|
||||
1000 0.1 1.64283481770759e-11 -133.550734414677 0.00202324820632667 0 -133.550734414677
|
||||
Loop time of 2.5017 on 4 procs for 1000 steps with 5780 atoms
|
||||
|
||||
99.9% 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
|
||||
-0.157514482754 -133.549552626 -133.550734415
|
||||
Force two-norm initial, final = 0 0
|
||||
Force max component initial, final = 0 0
|
||||
Final line search alpha, max atom move = 0 0
|
||||
@ -125,12 +125,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74
|
||||
Pair | 2.2676 | 2.2956 | 2.3111 | 1.1 | 91.76
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50
|
||||
Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35
|
||||
Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28
|
||||
Other | | 0.02847 | | | 1.12
|
||||
Comm | 0.066787 | 0.08206 | 0.11001 | 5.9 | 3.28
|
||||
Output | 0.085784 | 0.085815 | 0.085896 | 0.0 | 3.43
|
||||
Modify | 0.0082495 | 0.0087934 | 0.010231 | 0.9 | 0.35
|
||||
Other | | 0.02939 | | | 1.17
|
||||
|
||||
Nlocal: 1445 ave 1445 max 1445 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.00135589 secs
|
||||
create_atoms CPU = 0.00265002 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -59,11 +59,11 @@ 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 1000 100
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
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)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -88,25 +88,25 @@ Neighbor list info ...
|
||||
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 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
|
||||
100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347
|
||||
200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677
|
||||
300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738
|
||||
400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314
|
||||
500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365
|
||||
600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509
|
||||
700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931
|
||||
800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278
|
||||
900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347
|
||||
1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347
|
||||
Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms
|
||||
0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568
|
||||
100 0.01 8.80197005314557e-06 -132.800575336655 0.00453321072433843 0 -132.800575336654
|
||||
200 0.02 6.70903250218956e-06 -133.121000843933 0.00207567256723324 0 -133.121000843933
|
||||
300 0.03 4.5381603452565e-06 -133.464726217611 0.00289666750134901 0 -133.464726217614
|
||||
400 0.04 9.04820921016732e-07 -133.762019235444 0.00136447920297185 0 -133.762019235444
|
||||
500 0.05 1.6866160174916e-06 -133.88833778215 0.00064925251985426 0 -133.888337782148
|
||||
600 0.06 1.78038217785001e-06 -133.951571511609 0.000321461409698896 0 -133.951571511609
|
||||
700 0.07 1.49199057723078e-06 -133.981489428218 0.000147972931351619 0 -133.981489428217
|
||||
800 0.08 1.15173756711067e-06 -133.99509691648 6.67918930412923e-05 0 -133.995096916483
|
||||
900 0.09 8.48526364752965e-07 -134.001205290718 2.98691474716501e-05 0 -134.001205290719
|
||||
1000 0.1 6.10346492876059e-07 -134.00394062735 1.34329761421094e-05 0 -134.003940627348
|
||||
Loop time of 9.56002 on 1 procs for 1000 steps with 5780 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 =
|
||||
-0.0819172086359 -67.0048809251 -67.0048957578
|
||||
-0.157514482754 -134.00391102 -134.003940627
|
||||
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
|
||||
@ -115,12 +115,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84
|
||||
Pair | 8.8771 | 8.8771 | 8.8771 | 0.0 | 92.86
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25
|
||||
Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37
|
||||
Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31
|
||||
Other | | 0.305 | | | 3.23
|
||||
Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.25
|
||||
Output | 0.32043 | 0.32043 | 0.32043 | 0.0 | 3.35
|
||||
Modify | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.36
|
||||
Other | | 0.3046 | | | 3.19
|
||||
|
||||
Nlocal: 5780 ave 5780 max 5780 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.00138712 secs
|
||||
create_atoms CPU = 0.00109196 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -59,11 +59,11 @@ 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 1000 100
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
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)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -88,25 +88,25 @@ Neighbor list info ...
|
||||
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 2.49676 on 4 procs for 1000 steps with 5780 atoms
|
||||
0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586
|
||||
100 0.01 8.80197005315463e-06 -132.800575336655 0.00453321072433844 0 -132.800575336655
|
||||
200 0.02 6.7090325022051e-06 -133.121000843933 0.00207567256723326 0 -133.121000843933
|
||||
300 0.03 4.53816034526952e-06 -133.464726217612 0.00289666750134902 0 -133.464726217612
|
||||
400 0.04 9.04820921046463e-07 -133.762019235443 0.00136447920297183 0 -133.762019235443
|
||||
500 0.05 1.68661601751279e-06 -133.888337782149 0.00064925251985426 0 -133.888337782149
|
||||
600 0.06 1.78038217786708e-06 -133.951571511608 0.000321461409698895 0 -133.951571511608
|
||||
700 0.07 1.4919905772389e-06 -133.981489428217 0.000147972931351615 0 -133.981489428218
|
||||
800 0.08 1.15173756711682e-06 -133.995096916479 6.67918930412913e-05 0 -133.99509691648
|
||||
900 0.09 8.48526364761828e-07 -134.001205290718 2.98691474716502e-05 0 -134.001205290718
|
||||
1000 0.1 6.10346492874848e-07 -134.00394062735 1.34329761421094e-05 0 -134.00394062735
|
||||
Loop time of 2.54966 on 4 procs for 1000 steps with 5780 atoms
|
||||
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
99.9% 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
|
||||
-0.157514482754 -134.00391102 -134.003940627
|
||||
Force two-norm initial, final = 0 0
|
||||
Force max component initial, final = 0 0
|
||||
Final line search alpha, max atom move = 0 0
|
||||
@ -115,12 +115,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47
|
||||
Pair | 2.2558 | 2.2844 | 2.3289 | 1.9 | 89.59
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57
|
||||
Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40
|
||||
Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29
|
||||
Other | | 0.08134 | | | 3.26
|
||||
Comm | 0.048988 | 0.093425 | 0.12194 | 9.5 | 3.66
|
||||
Output | 0.082843 | 0.083898 | 0.084919 | 0.3 | 3.29
|
||||
Modify | 0.0081415 | 0.0082042 | 0.0082667 | 0.1 | 0.32
|
||||
Other | | 0.07977 | | | 3.13
|
||||
|
||||
Nlocal: 1445 ave 1445 max 1445 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.00136805 secs
|
||||
create_atoms CPU = 0.00190592 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,11 +60,11 @@ 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: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
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)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -89,36 +89,37 @@ Neighbor list info ...
|
||||
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 -0.218504643888467 1537.40479337332 0 -0.109252321944233
|
||||
50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018
|
||||
100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459
|
||||
150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932
|
||||
200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844
|
||||
250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939
|
||||
300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746
|
||||
303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493
|
||||
Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms
|
||||
0 0 0.0205636053306396 -0.21723077139301 3074.80958674664 0 -0.21723077139301
|
||||
50 0.005 0.000800557938107919 -19.3172378712837 0.587052452031493 0 -19.3172378712837
|
||||
100 0.01 0.000434178067296136 -19.6347095376085 0.273684186181794 0 -19.6347095376086
|
||||
150 0.015 9.48307628510239e-06 -19.7051208100556 0.00167029725424758 0 -19.7051208100558
|
||||
200 0.02 9.40072944704056e-06 -19.7061021549234 1.54466954002072e-05 0 -19.7061021549234
|
||||
250 0.025 5.05117500164935e-07 -19.7061079450706 1.14487564389966e-07 0 -19.7061079450706
|
||||
300 0.03 2.15063977474981e-09 -19.7061079411039 4.19940489046789e-12 0 -19.7061079411039
|
||||
350 0.035 2.68770538011538e-10 -19.7061079387852 4.28062843775746e-14 0 -19.706107938785
|
||||
355 0.0355 3.55891894817714e-11 -19.7061079389004 1.20287624754126e-15 0 -19.7061079389003
|
||||
Loop time of 0.409322 on 1 procs for 355 steps with 1156 atoms
|
||||
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.109252321944 -9.85364764787 -9.85364764787
|
||||
-0.217230771393 -19.7061079389 -19.7061079389
|
||||
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 = 303 303
|
||||
Iterations, force evaluations = 355 355
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74
|
||||
Pair | 0.344 | 0.344 | 0.344 | 0.0 | 84.04
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32
|
||||
Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34
|
||||
Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53
|
||||
Other | | 0.03382 | | | 10.07
|
||||
Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.33
|
||||
Output | 0.021055 | 0.021055 | 0.021055 | 0.0 | 5.14
|
||||
Modify | 0.0024285 | 0.0024285 | 0.0024285 | 0.0 | 0.59
|
||||
Other | | 0.04048 | | | 9.89
|
||||
|
||||
Nlocal: 1156 ave 1156 max 1156 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bfo in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.000981808 secs
|
||||
create_atoms CPU = 0.000856876 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,11 +60,11 @@ 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: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
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)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -89,36 +89,36 @@ Neighbor list info ...
|
||||
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 0.117672 on 4 procs for 342 steps with 1156 atoms
|
||||
0 0 0.0205636053306396 -0.217230771393011 3074.80958674665 0 -0.217230771393012
|
||||
50 0.005 0.00080055793810568 -19.3172378712837 0.587052452031484 0 -19.3172378712837
|
||||
100 0.01 0.000434178089299568 -19.6347095374991 0.273684182125484 0 -19.6347095374991
|
||||
150 0.015 9.48305696976556e-06 -19.7051208101142 0.00167024832242908 0 -19.7051208101142
|
||||
200 0.02 9.48404729540188e-06 -19.7061021677869 1.56791127524357e-05 0 -19.7061021677869
|
||||
250 0.025 2.53129638591035e-07 -19.7061079301131 1.07608919893302e-07 0 -19.706107930113
|
||||
300 0.03 1.70353573452093e-08 -19.7061079351544 1.13074385981283e-10 0 -19.7061079351544
|
||||
345 0.0345 1.54519631528762e-11 -19.7061079391073 1.36581425973311e-15 0 -19.7061079391074
|
||||
Loop time of 0.119735 on 4 procs for 345 steps with 1156 atoms
|
||||
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
99.7% 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
|
||||
-0.217230771393 -19.7061079391 -19.7061079391
|
||||
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
|
||||
Iterations, force evaluations = 345 345
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65
|
||||
Pair | 0.084716 | 0.088366 | 0.093719 | 1.1 | 73.80
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53
|
||||
Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31
|
||||
Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45
|
||||
Other | | 0.01535 | | | 13.05
|
||||
Comm | 0.0052106 | 0.010567 | 0.014209 | 3.3 | 8.82
|
||||
Output | 0.0051038 | 0.0051106 | 0.0051301 | 0.0 | 4.27
|
||||
Modify | 0.00058246 | 0.00063002 | 0.00066781 | 0.0 | 0.53
|
||||
Other | | 0.01506 | | | 12.58
|
||||
|
||||
Nlocal: 289 ave 289 max 289 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.000965834 secs
|
||||
create_atoms CPU = 0.00106812 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,8 +60,8 @@ 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 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 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -76,25 +76,25 @@ Neighbor list info ...
|
||||
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 -0.354774619362398
|
||||
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132
|
||||
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418
|
||||
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165
|
||||
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735
|
||||
500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709
|
||||
600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384
|
||||
700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485
|
||||
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325
|
||||
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925
|
||||
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133
|
||||
Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms
|
||||
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910694
|
||||
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755694 -50.578744362023
|
||||
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 6.99564520908124e-06 -50.5787971409244
|
||||
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 7.66190453610032e-06 -50.5788061208586
|
||||
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 8.57151665416451e-06 -50.5788161053511
|
||||
500 0.05 -0.584511765589529 -0.0647826190376231 1 9.58842973898173e-06 -50.5788272748485
|
||||
600 0.06 -0.584365074206159 -0.0685313536438759 1 1.07248414528367e-05 -50.5788397688161
|
||||
700 0.07 -0.584200963215273 -0.072494846958872 1 1.19945049891844e-05 -50.5788537427261
|
||||
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 1.34126838398365e-05 -50.5788693699026
|
||||
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 1.4996298871883e-05 -50.5788868434701
|
||||
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 1.67640851822444e-05 -50.5789063784909
|
||||
Loop time of 0.198638 on 1 procs for 1000 steps with 250 atoms
|
||||
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-0.354774619362 -25.2895449946 -25.2895452009
|
||||
-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
|
||||
@ -103,12 +103,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49
|
||||
Pair | 0.18003 | 0.18003 | 0.18003 | 0.0 | 90.63
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67
|
||||
Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47
|
||||
Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71
|
||||
Other | | 0.005203 | | | 2.66
|
||||
Comm | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 2.62
|
||||
Output | 0.0067494 | 0.0067494 | 0.0067494 | 0.0 | 3.40
|
||||
Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.75
|
||||
Other | | 0.005157 | | | 2.60
|
||||
|
||||
Nlocal: 250 ave 250 max 250 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (30 Oct 2019)
|
||||
LAMMPS (18 Feb 2020)
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
units metal
|
||||
@ -17,7 +17,7 @@ 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 = 0.000759125 secs
|
||||
create_atoms CPU = 0.00105882 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for bcc iron
|
||||
|
||||
@ -60,8 +60,8 @@ 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 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 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
||||
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -76,20 +76,20 @@ Neighbor list info ...
|
||||
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 0.0845464 on 4 procs for 1000 steps with 250 atoms
|
||||
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910695
|
||||
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755698 -50.5787443620229
|
||||
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 6.99564520908101e-06 -50.5787971409246
|
||||
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 7.66190453609995e-06 -50.5788061208592
|
||||
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 8.57151665416457e-06 -50.5788161053499
|
||||
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 9.58842973898121e-06 -50.5788272748473
|
||||
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 1.07248414528365e-05 -50.5788397688148
|
||||
700 0.07 -0.584200963215272 -0.0724948469588718 1 1.19945049891844e-05 -50.5788537427249
|
||||
800 0.08 -0.584017381477007 -0.0766850043611196 1 1.34126838398368e-05 -50.5788693699014
|
||||
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 1.49962988718831e-05 -50.5788868434688
|
||||
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 1.67640851822441e-05 -50.5789063784897
|
||||
Loop time of 0.0884451 on 4 procs for 1000 steps with 250 atoms
|
||||
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
98.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
@ -103,12 +103,12 @@ Minimization stats:
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59
|
||||
Pair | 0.042681 | 0.045882 | 0.051702 | 1.6 | 51.88
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47
|
||||
Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76
|
||||
Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55
|
||||
Other | | 0.007303 | | | 8.64
|
||||
Comm | 0.026088 | 0.032027 | 0.034881 | 2.0 | 36.21
|
||||
Output | 0.0023928 | 0.0024027 | 0.0024304 | 0.0 | 2.72
|
||||
Modify | 0.00047779 | 0.00051093 | 0.00056863 | 0.0 | 0.58
|
||||
Other | | 0.007622 | | | 8.62
|
||||
|
||||
Nlocal: 62.5 ave 65 max 60 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Reference in New Issue
Block a user