forked from lijiext/lammps
144 lines
6.0 KiB
Groff
144 lines
6.0 KiB
Groff
LAMMPS (19 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# bfo in a 3d periodic box
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units metal
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dimension 3
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boundary p p f
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atom_style spin
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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 = 0.00267482 secs
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# setting mass, mag. moments, and interactions for bcc iron
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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 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/magelec magelec 4.5 0.00109 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_modify 1 energy yes
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timestep 0.0001
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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 100
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thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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min_style spin/cg
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# min_modify line spin_none discrete_factor 10.0
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minimize 1.0e-10 1.0e-10 1000 100
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
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WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
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Neighbor list info ...
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update every 1 steps, delay 0 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) = 8.331 | 8.331 | 8.331 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
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100 0.01 8.80197005314557e-06 -66.4031731988352 0.00226660536216922 0 -66.4031731988347
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200 0.02 6.70903250218956e-06 -66.5635391216766 0.00103783628361662 0 -66.563539121677
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300 0.03 4.5381603452565e-06 -66.7355384861724 0.00144833375067451 0 -66.7355384861738
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400 0.04 9.04820921016732e-07 -66.8839217283316 0.000682239601485924 0 -66.8839217283314
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500 0.05 1.6866160174916e-06 -66.9469610803664 0.00032462625992713 0 -66.946961080365
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600 0.06 1.78038217785001e-06 -66.9786113403508 0.000160730704849448 0 -66.9786113403509
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700 0.07 1.49199057723078e-06 -66.9936279438935 7.39864656758093e-05 0 -66.9936279438931
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800 0.08 1.15173756711067e-06 -67.0004605630263 3.33959465206462e-05 0 -67.0004605630278
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900 0.09 8.48526364752965e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294347
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1000 0.1 6.10346492876059e-07 -67.004895757836 6.71648807105468e-06 0 -67.0048957578347
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Loop time of 9.0061 on 1 procs for 1000 steps with 5780 atoms
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100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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-0.0819172086359 -67.0048809251 -67.0048957578
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Force two-norm initial, final = 0 0
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Force max component initial, final = 0 0
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Final line search alpha, max atom move = 2.122e-314 0
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Iterations, force evaluations = 1000 1000
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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 | 8.3237 | 8.3237 | 8.3237 | 0.0 | 92.42
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.27
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Output | 0.31783 | 0.31783 | 0.31783 | 0.0 | 3.53
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Modify | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.38
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Other | | 0.306 | | | 3.40
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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: 0:00:09
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