8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
168 lines
8.7 KiB
Groff
168 lines
8.7 KiB
Groff
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
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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
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230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404
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240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609
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250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467
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260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011
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270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627
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280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266
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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
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310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854
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320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956
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330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858
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340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564
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350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078
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360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403
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370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543
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380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501
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390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281
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400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888
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410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533
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420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462
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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
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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 | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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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
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Histogram: 4 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: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 23120 ave 23120 max 23120 min
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Histogram: 4 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: 0:00:03
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