119 lines
5.3 KiB
Groff
119 lines
5.3 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 infile grid_10x10x10 outfile 1000 tmp.grid.ttm
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compute pe all pe/atom
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compute ke all ke/atom
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dump 1 all custom 1000 tmp.dump.ttm id type x y z c_ke c_pe
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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) = 6.559 | 6.559 | 6.559 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 16.95254977583874 -68446.65370077227 334.7807307441603 0.3600757576618061
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200 27.82076000591521 -68413.49962571842 301.6698518274451 0.2923012030382478
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300 32.28064646099917 -68383.43127112807 271.620630836186 0.2697897656149546
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400 33.32631162065878 -68356.76508047059 244.9939728689737 0.2059848798035755
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500 35.13985645761556 -68332.75838831626 220.9563145448484 0.2799090544324762
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600 39.58297841774112 -68311.05917212959 199.2875787815293 0.2309225167135088
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700 45.34109481744322 -68291.67926830769 179.95673920187 0.1434664891770075
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800 49.66116134168288 -68275.00925057202 163.282485803462 0.1598759550824534
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900 52.17137809502143 -68259.83087950756 148.1293852818856 0.118013038413826
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1000 54.2344556410713 -68245.61817879432 133.9139611916062 0.1315530159773972
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Loop time of 4.97562 on 4 procs for 1000 steps with 16000 atoms
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Performance: 1.736 ns/day, 13.821 hours/ns, 200.980 timesteps/s
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98.4% 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 | 4.1408 | 4.262 | 4.4044 | 5.5 | 85.66
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.18288 | 0.3266 | 0.44977 | 20.3 | 6.56
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Output | 0.0091008 | 0.0099765 | 0.01029 | 0.5 | 0.20
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Modify | 0.34765 | 0.35054 | 0.35404 | 0.4 | 7.05
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Other | | 0.02651 | | | 0.53
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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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write_restart tmp.restart.ttm
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System init for write_restart ...
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Total wall time: 0:00:05
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