8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
143 lines
6.0 KiB
Groff
143 lines
6.0 KiB
Groff
LAMMPS (30 Oct 2019)
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# fcc cobalt in a 3d periodic box
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clear
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units metal
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atom_style spin
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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 fcc 3.54
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Lattice spacing in x,y,z = 3.54 3.54 3.54
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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create_atoms CPU = 0.000808001 secs
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# setting mass, mag. moments, and interactions for fcc cobalt
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mass 1 58.93
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#set group all spin/random 31 1.72
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set group all spin 1.72 0.0 0.0 1.0
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500 settings made for spin
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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 4.0
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pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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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 1.0 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 all langevin/spin 0.0 0.0 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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thermo_style custom f_1
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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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_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
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thermo 50
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# compute outsp all property/atom spx spy spz sp fmx fmy fmz
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# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 1000
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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 = 6.59954
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ghost atom cutoff = 6.59954
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binsize = 3.29977, bins = 6 6 6
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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
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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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Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes
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Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
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0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
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50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129
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100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129
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150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129
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200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129
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250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129
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300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129
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350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129
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400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129
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450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129
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500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129
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550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129
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600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129
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650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129
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700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129
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750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129
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800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129
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850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129
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900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
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950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
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1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
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Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
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Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
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100.0% CPU use with 4 MPI tasks x no 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 | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
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Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
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Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
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Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
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Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
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Other | | 0.002028 | | | 0.08
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Nlocal: 125 ave 133 max 116 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 1099 ave 1108 max 1091 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 6032.5 ave 6417 max 5489 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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FullNghs: 12065 ave 13062 max 10970 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Total # of neighbors = 48260
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Ave neighs/atom = 96.52
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Neighbor list builds = 6
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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: 0:00:02
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