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 2 by 2 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 = 0.002 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) = 4.845 | 4.845 | 4.845 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -68483.52254530673 371.9188105082105 0
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100 16.95536995775683 -68446.64765713879 334.7745598327934 0.3602932995006091
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200 27.82619298359641 -68413.48663012494 301.6568409464845 0.2922875754523596
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300 32.286609763559 -68383.41369945828 271.6030085280584 0.2698738824780399
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400 33.33119316198579 -68356.74598240001 244.9747750036312 0.2061586600914007
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500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794571
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600 39.58922469808519 -68311.03191758461 199.2602622784512 0.231030319616688
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700 45.34652315787152 -68291.65247941406 179.9297699858465 0.1438135463248857
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800 49.66707856481077 -68274.98092841901 163.2540575286428 0.1600890300738259
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900 52.17692450487316 -68259.8031091165 148.1017576370546 0.1177316234407944
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1000 54.24228199265477 -68245.58589458199 133.8816957314364 0.1314999893461338
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Loop time of 5.03135 on 4 procs for 1000 steps with 16000 atoms
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Performance: 1.717 ns/day, 13.976 hours/ns, 198.754 timesteps/s
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98.8% 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 | 4.1173 | 4.2634 | 4.3858 | 5.4 | 84.74
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.2218 | 0.34547 | 0.49422 | 19.4 | 6.87
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Output | 0.00031185 | 0.00036952 | 0.00044986 | 0.0 | 0.01
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Modify | 0.39294 | 0.39605 | 0.39877 | 0.4 | 7.87
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Other | | 0.02604 | | | 0.52
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Nlocal: 4000.00 ave 4000 max 4000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6329.00 ave 6329 max 6329 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 224000.0 ave 227436 max 220450 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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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: 0:00:05
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