forked from lijiext/lammps
151 lines
7.2 KiB
Groff
151 lines
7.2 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 = 0.00207901 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 zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
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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
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min_modify alpha_damp 1.0 discrete_factor 10.0
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minimize 1.0e-10 0.0 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: 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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50 0.005 0.000106105812337003 -64.1537237421016 0.104264818055985 0 -64.1537237421011
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100 0.01 7.95347901119144e-06 -65.7246948990358 0.0221943604064967 0 -65.7246948990356
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150 0.015 5.63006161138875e-07 -66.1482265152101 0.0085472877724348 0 -66.1482265152089
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200 0.02 5.07390677383517e-07 -66.3114288519027 0.00361380451198708 0 -66.3114288519012
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250 0.025 3.28458336892231e-07 -66.3872059963515 0.00187753161968493 0 -66.3872059963511
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300 0.03 1.93294839202864e-07 -66.430641863042 0.00121374398924599 0 -66.4306418630428
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350 0.035 1.13872157437693e-07 -66.461568509568 0.000954736871701507 0 -66.4615685095675
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400 0.04 6.42075545620808e-08 -66.4876195742958 0.000854064736183609 0 -66.4876195742954
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450 0.045 3.44210513403008e-08 -66.5117616436528 0.000812909459005007 0 -66.5117616436536
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500 0.05 1.80394981485933e-08 -66.535035988126 0.000789742875305133 0 -66.5350359881254
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550 0.055 9.54697157105863e-09 -66.5577061696949 0.000769860218895372 0 -66.5577061696963
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600 0.06 5.22455110720346e-09 -66.5798382239523 0.000752941158466282 0 -66.5798382239526
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650 0.065 2.95172977724016e-09 -66.6015980978057 0.000745065216626277 0 -66.6015980978057
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700 0.07 1.6727567441294e-09 -66.6233484071647 0.000752898926000619 0 -66.6233484071653
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750 0.075 9.17127001723567e-10 -66.6456135037774 0.000780491405791262 0 -66.6456135037769
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800 0.08 4.72669535949609e-10 -66.6689812966982 0.000827942834401386 0 -66.6689812966976
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850 0.085 2.25696738407094e-10 -66.6939726229253 0.000890246383931885 0 -66.6939726229243
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900 0.09 1.0030717061716e-10 -66.7208685437728 0.000955403731484674 0 -66.720868543773
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950 0.095 4.19867626359036e-11 -66.7494848991559 0.00100352240545389 0 -66.7494848991554
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1000 0.1 1.64283478182092e-11 -66.778989952382 0.00101162410316333 0 -66.7789899523816
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Loop time of 8.81793 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 -66.778399627 -66.7789899524
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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 = 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 | 8.3388 | 8.3388 | 8.3388 | 0.0 | 94.57
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.27
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Output | 0.3172 | 0.3172 | 0.3172 | 0.0 | 3.60
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Modify | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.39
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Other | | 0.1036 | | | 1.17
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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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Total wall time: 0:00:08
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