121 lines
4.3 KiB
Groff
121 lines
4.3 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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# 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 1 by 1 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 = 0.000952005 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 pe 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) = 6.947 | 6.947 | 6.947 Mbytes
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Step Time v_magnorm PotEng v_emag Temp TotEng
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0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
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100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917
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200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315
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300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514
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400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851
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500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628
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600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745
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700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538
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800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043
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900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601
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1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261
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Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms
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Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s
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99.3% CPU use with 1 MPI tasks x 1 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 | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60
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Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94
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Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70
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Other | | 0.00367 | | | 0.11
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1221 ave 1221 max 1221 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: 10000 ave 10000 max 10000 min
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Histogram: 1 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: 0:00:03
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