8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
120 lines
4.0 KiB
Groff
120 lines
4.0 KiB
Groff
LAMMPS (30 Oct 2019)
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# fcc cobalt in a 3d periodic box
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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 hcp 2.5071
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Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
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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 (12.5355 21.7121 20.4704)
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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 = 0.000751972 secs
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# setting mass, mag. moments, and interactions for 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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500 settings made for spin/random
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pair_style spin/exchange 4.0
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pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
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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 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 100.0 0.01 21
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fix 3 all nve/spin lattice frozen
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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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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 v_magnorm v_emag temp etotal
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thermo 100
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 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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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 = 4.1
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ghost atom cutoff = 4.1
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binsize = 2.05, bins = 7 11 10
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1 neighbor lists, perpetual/occasional/extra = 1 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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Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes
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Step Time v_magnorm v_emag Temp TotEng
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0 0 0.076558814 1.7982359 0 1.7982359
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100 0.01 0.078299981 0.88259584 0 0.88259584
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200 0.02 0.081260508 -0.43484722 0 -0.43484722
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300 0.03 0.081195603 -1.7408209 0 -1.7408209
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400 0.04 0.087298495 -3.4139038 0 -3.4139038
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500 0.05 0.087663924 -4.3766089 0 -4.3766089
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600 0.06 0.091713683 -5.8534921 0 -5.8534921
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700 0.07 0.093779119 -6.706628 0 -6.706628
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800 0.08 0.097960611 -7.8688568 0 -7.8688568
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900 0.09 0.10193463 -9.5888008 0 -9.5888008
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1000 0.1 0.10831726 -10.76492 0 -10.76492
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Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms
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Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
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99.6% 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 | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08
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Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67
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Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18
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Other | | 0.001322 | | | 0.08
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Nlocal: 125 ave 125 max 125 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 597.5 ave 600 max 595 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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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: 2500 ave 2500 max 2500 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 10000
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Ave neighs/atom = 20
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Neighbor list builds = 0
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Dangerous builds = 0
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write_restart restart_hcp_cobalt.equil
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:01
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