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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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 = 0.00117207 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) = 7.788 | 7.788 | 7.788 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
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50 0.005 0.000106105812337003 -64.1537237421014 0.104264818055985 0 -64.1537237421015
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100 0.01 7.95347901119157e-06 -65.7246948990355 0.0221943604064966 0 -65.7246948990356
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150 0.015 5.63006161138918e-07 -66.1482265152097 0.0085472877724348 0 -66.1482265152095
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200 0.02 5.07390677383159e-07 -66.3114288519023 0.00361380451198709 0 -66.3114288519024
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250 0.025 3.28458336892466e-07 -66.3872059963513 0.00187753161968492 0 -66.3872059963514
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300 0.03 1.93294839202718e-07 -66.4306418630421 0.00121374398924599 0 -66.4306418630421
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350 0.035 1.1387215743759e-07 -66.461568509568 0.00095473687170151 0 -66.4615685095675
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400 0.04 6.42075545625297e-08 -66.4876195742954 0.000854064736183607 0 -66.4876195742956
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450 0.045 3.44210513402635e-08 -66.5117616436528 0.000812909459005008 0 -66.5117616436531
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500 0.05 1.80394981487191e-08 -66.5350359881262 0.000789742875305131 0 -66.5350359881262
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550 0.055 9.54697157097866e-09 -66.5577061696951 0.000769860218895372 0 -66.5577061696951
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600 0.06 5.22455110708009e-09 -66.5798382239529 0.000752941158466282 0 -66.5798382239528
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650 0.065 2.95172977729162e-09 -66.601598097806 0.000745065216626281 0 -66.6015980978062
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700 0.07 1.67275674393186e-09 -66.6233484071645 0.000752898926000615 0 -66.6233484071643
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750 0.075 9.17127001716818e-10 -66.6456135037772 0.000780491405791264 0 -66.6456135037769
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800 0.08 4.72669535990986e-10 -66.6689812966981 0.000827942834401387 0 -66.668981296698
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850 0.085 2.25696738737671e-10 -66.6939726229253 0.000890246383931887 0 -66.6939726229253
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900 0.09 1.00307170296094e-10 -66.7208685437728 0.000955403731484673 0 -66.7208685437728
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950 0.095 4.19867626693269e-11 -66.7494848991562 0.00100352240545389 0 -66.7494848991562
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1000 0.1 1.64283481770759e-11 -66.7789899523816 0.00101162410316333 0 -66.7789899523818
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Loop time of 2.42884 on 4 procs for 1000 steps with 5780 atoms
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99.9% CPU use with 4 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 | 2.1221 | 2.164 | 2.2349 | 2.9 | 89.10
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.065814 | 0.13626 | 0.17868 | 11.7 | 5.61
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Output | 0.090046 | 0.090083 | 0.090171 | 0.0 | 3.71
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Modify | 0.0081615 | 0.0083774 | 0.008673 | 0.2 | 0.34
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Other | | 0.03009 | | | 1.24
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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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Total wall time: 0:00:02
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