forked from lijiext/lammps
142 lines
5.6 KiB
Groff
142 lines
5.6 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 1.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
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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 1156 atoms
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create_atoms CPU = 0.00159788 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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1156 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 50
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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/lbfgs
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# min_modify line spin_cubic discrete_factor 10.0
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min_modify norm max
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minimize 1.0e-15 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_lbfgs.cpp:109)
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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 2
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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) = 7.748 | 7.748 | 7.748 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0205636053306396 -0.109252321944233 1537.40479337332 0 -0.109252321944233
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50 0.005 0.000800557938107919 -9.65918446070017 0.293526226015746 0 -9.65918446070018
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100 0.01 0.000434178067296136 -9.81803976806455 0.136842093090897 0 -9.81803976806459
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150 0.015 9.48307628510239e-06 -9.85315267460926 0.000835148627123792 0 -9.85315267460932
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200 0.02 9.40072944704056e-06 -9.85364693487847 7.72334770010361e-06 0 -9.85364693487844
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250 0.025 5.05117500164935e-07 -9.85364764712935 5.72437821949831e-08 0 -9.85364764712939
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300 0.03 2.15063977474981e-09 -9.85364764787459 2.09970244523395e-12 0 -9.8536476478746
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303 0.0303 1.43831710574092e-09 -9.85364764787493 1.70336397715489e-13 0 -9.85364764787493
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Loop time of 0.328641 on 1 procs for 303 steps with 1156 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 = energy tolerance
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Energy initial, next-to-last, final =
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-0.109252321944 -9.85364764787 -9.85364764787
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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 = 0 0
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Iterations, force evaluations = 303 303
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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 | 0.27332 | 0.27332 | 0.27332 | 0.0 | 83.17
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.34
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Output | 0.018038 | 0.018038 | 0.018038 | 0.0 | 5.49
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Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.62
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Other | | 0.03412 | | | 10.38
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Nlocal: 1156 ave 1156 max 1156 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 213 ave 213 max 213 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: 9248 ave 9248 max 9248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9248
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Ave neighs/atom = 8
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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: 0:00:00
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