189 lines
11 KiB
Groff
189 lines
11 KiB
Groff
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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# bcc iron in a 3d periodic box
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style spin
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# atom_style spin/kk
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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region box block 0.0 3.0 0.0 3.0 0.0 3.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
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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 54 atoms
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using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
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create_atoms CPU = 0.001 seconds
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin/random 31 2.2
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Setting atom values ...
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WARNING: Set attribute spin/random is deprecated. Please use spin/atom/random instead. (src/set.cpp:293)
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54 settings made for spin/random
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velocity all create 100 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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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 zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.00 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# compute and output options
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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 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_tmag temp v_emag ke pe etotal
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thermo 200
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 10 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 10000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
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@article{tranchida2018massively,
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title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
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author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
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journal={Journal of Computational Physics},
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volume={372},
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pages={406--425},
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year={2018},
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publisher={Elsevier}
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doi={10.1016/j.jcp.2018.06.042}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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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 = 5.773367
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ghost atom cutoff = 5.773367
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binsize = 2.8866835, bins = 3 3 3
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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attributes: half, newton on, cut 5.7733670002446
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) 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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WARNING: Dump 1 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
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Per MPI rank memory allocation (min/avg/max) = 5.626 | 5.626 | 5.626 Mbytes
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Step Time v_tmag Temp v_emag KinEng PotEng TotEng
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0 0 1836.2373 100.00358 -0.26674297 0.6851033 -231.38675 -230.70164
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200 0.02 1751.0384 48.019015 -0.27512361 0.32896808 -231.03061 -230.70164
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400 0.04 1776.2639 19.035769 -0.28188188 0.13041001 -230.83205 -230.70164
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600 0.06 1787.5802 60.069761 -0.2772323 0.41152518 -231.11317 -230.70164
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800 0.08 1706.5552 50.79606 -0.27292548 0.34799302 -231.04963 -230.70164
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1000 0.1 2120.1611 44.605193 -0.26987056 0.3055807 -231.00722 -230.70164
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1200 0.12 1754.9393 64.57232 -0.26943293 0.44237126 -231.14401 -230.70164
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1400 0.14 1912.6009 44.177766 -0.26857448 0.3026525 -231.00429 -230.70164
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1600 0.16 1875.5315 40.249733 -0.27481087 0.27574238 -230.97738 -230.70164
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1800 0.18 1837.1786 62.817536 -0.28092582 0.4303496 -231.13199 -230.70164
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2000 0.2 1860.1719 54.167659 -0.28282659 0.37109113 -231.07273 -230.70164
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2200 0.22 1691.658 46.643932 -0.29528237 0.31954767 -231.02119 -230.70164
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2400 0.24 1525.2579 57.361866 -0.30189945 0.39297397 -231.09462 -230.70164
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2600 0.26 1505.1726 56.239347 -0.30898994 0.38528383 -231.08693 -230.70164
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2800 0.28 1415.9555 47.818074 -0.31351411 0.32759147 -231.02923 -230.70164
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3000 0.3 1248.4308 49.608492 -0.31727375 0.33985725 -231.0415 -230.70164
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3200 0.32 1200.7605 51.495405 -0.31565357 0.35278409 -231.05443 -230.70164
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3400 0.34 1746.137 56.967184 -0.30906485 0.39027008 -231.09191 -230.70164
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3600 0.36 1805.3667 55.030692 -0.30799197 0.37700359 -231.07865 -230.70164
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3800 0.38 1609.9498 59.452017 -0.30520539 0.40729315 -231.10894 -230.70164
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4000 0.4 1686.1863 57.338707 -0.30240026 0.39281531 -231.09446 -230.70164
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4200 0.42 1961.3516 41.421108 -0.30479326 0.28376722 -230.98541 -230.70164
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4400 0.44 1971.1808 54.038289 -0.30876936 0.37020484 -231.07185 -230.70164
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4600 0.46 1819.428 56.766201 -0.3129157 0.38889319 -231.09054 -230.70164
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4800 0.48 1494.1263 47.402453 -0.32868332 0.32474414 -231.02639 -230.70164
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5000 0.5 1601.6127 63.404101 -0.33283819 0.43436803 -231.13601 -230.70164
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5200 0.52 1567.7429 62.783792 -0.34753005 0.43011843 -231.13176 -230.70164
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5400 0.54 1686.234 40.450417 -0.3603489 0.27711722 -230.97876 -230.70164
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5600 0.56 1651.1927 64.255456 -0.36569031 0.44020049 -231.14184 -230.70164
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5800 0.58 1380.639 75.386226 -0.36870019 0.51645503 -231.2181 -230.70164
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6000 0.6 1539.07 40.611642 -0.36303517 0.27822173 -230.97986 -230.70164
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6200 0.62 1442.2286 50.254503 -0.36560331 0.34428293 -231.04592 -230.70164
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6400 0.64 1263.6928 69.095161 -0.36822748 0.47335628 -231.175 -230.70164
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6600 0.66 1468.1529 54.534243 -0.37319988 0.37360252 -231.07524 -230.70164
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6800 0.68 1289.4927 60.381892 -0.38478834 0.41366352 -231.11531 -230.70164
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7000 0.7 1121.6702 58.691171 -0.39652609 0.40208075 -231.10372 -230.70164
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7200 0.72 1018.1068 53.528417 -0.40711639 0.36671182 -231.06835 -230.70164
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7400 0.74 1115.0342 78.62129 -0.41729373 0.53861776 -231.24026 -230.70164
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7600 0.76 1329.4621 65.650574 -0.41928751 0.44975815 -231.1514 -230.70164
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7800 0.78 1154.164 45.603278 -0.41263444 0.31241837 -231.01406 -230.70164
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8000 0.8 1090.2959 62.148282 -0.40987933 0.42576469 -231.12741 -230.70164
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8200 0.82 1303.4698 63.864431 -0.41301445 0.43752166 -231.13916 -230.70164
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8400 0.84 1144.2181 52.222297 -0.41645089 0.35776387 -231.05941 -230.70164
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8600 0.86 1005.3359 61.59129 -0.41282114 0.42194885 -231.12359 -230.70164
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8800 0.88 1453.8465 70.876149 -0.41920851 0.48555745 -231.1872 -230.70164
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9000 0.9 1325.9116 63.675151 -0.42450864 0.43622494 -231.13787 -230.70164
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9200 0.92 1213.5738 58.297881 -0.42722791 0.3993864 -231.10103 -230.70164
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9400 0.94 1227.437 57.375795 -0.44309693 0.39306939 -231.09471 -230.70164
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9600 0.96 1192.79 65.822598 -0.44760999 0.45093664 -231.15258 -230.70164
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9800 0.98 1231.5166 69.119896 -0.45335245 0.47352573 -231.17517 -230.70164
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10000 1 1284.2809 66.166068 -0.45872955 0.45328969 -231.15493 -230.70164
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Loop time of 5.97474 on 1 procs for 10000 steps with 54 atoms
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Performance: 14.461 ns/day, 1.660 hours/ns, 1673.714 timesteps/s, 90.381 katom-step/s
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99.8% CPU use with 1 MPI tasks x 1 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 | 2.501 | 2.501 | 2.501 | 0.0 | 41.86
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Neigh | 0.016481 | 0.016481 | 0.016481 | 0.0 | 0.28
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Comm | 0.37576 | 0.37576 | 0.37576 | 0.0 | 6.29
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Output | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.06
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Modify | 2.9317 | 2.9317 | 2.9317 | 0.0 | 49.07
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Other | | 0.02661 | | | 0.45
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Nlocal: 54 ave 54 max 54 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 777 ave 777 max 777 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1700 ave 1700 max 1700 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 3400 ave 3400 max 3400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3400
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Ave neighs/atom = 62.962963
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Neighbor list builds = 58
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Dangerous builds = 0
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# run 1
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Total wall time: 0:00:06
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