114 lines
5.1 KiB
Groff
114 lines
5.1 KiB
Groff
LAMMPS (30 Jul 2021)
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units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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lattice bcc 2.87
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Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 10 units lattice
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create_box 1 sim_box
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Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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1 by 1 by 1 MPI processor grid
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 10 units lattice
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create_atoms 1 region atom_box
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Created 16000 atoms
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using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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create_atoms CPU = 0.005 seconds
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mass 1 55.845
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include pot_iron.mod
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pair_style eam/fs
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pair_coeff * * FeVoter-ChenRecheck.fs Fe
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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Neighbor list info ...
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update every 5 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 = 6.524
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ghost atom cutoff = 6.524
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binsize = 3.262, bins = 18 18 18
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/fs, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 10.97 | 10.97 | 10.97 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -68483.52254543516 371.9188105082105 0
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100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774045
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200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031
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300 32.20115656493127 -68383.19634217303 271.3756381838044 0.2901111802983097
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400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123376
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500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999412
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600 40.61692458441595 -68309.36124792948 197.5527667607885 0.3056696014124333
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700 46.20303146200327 -68290.12727395596 178.3775768561404 0.1982123493608405
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800 50.43750181899325 -68272.72651051797 160.995046695269 0.1708386295858842
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900 52.1701171463511 -68257.85059865141 146.1567281868866 0.1032829304640773
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1000 53.49296457217385 -68244.38715993935 132.7166474251701 0.06428993394665879
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Loop time of 17.1447 on 1 procs for 1000 steps with 16000 atoms
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Performance: 0.504 ns/day, 47.624 hours/ns, 58.327 timesteps/s
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99.9% CPU use with 1 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 | 15.811 | 15.811 | 15.811 | 0.0 | 92.22
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.094539 | 0.094539 | 0.094539 | 0.0 | 0.55
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Output | 0.00093974 | 0.00093974 | 0.00093974 | 0.0 | 0.01
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Modify | 1.1898 | 1.1898 | 1.1898 | 0.0 | 6.94
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Other | | 0.04797 | | | 0.28
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Nlocal: 16000.0 ave 16000 max 16000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 13449.0 ave 13449 max 13449 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 896000.0 ave 896000 max 896000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 896000
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Ave neighs/atom = 56.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:17
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