131 lines
5.8 KiB
Groff
131 lines
5.8 KiB
Groff
LAMMPS (3 Nov 2022)
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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 = 2.87 2.87 2.87
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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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
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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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
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create_atoms CPU = 0.002 seconds
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mass 1 55.845
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pair_style eam/fs
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pair_coeff * * FeVoter-ChenRecheck.fs Fe
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Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04
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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/grid 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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# dump output
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#compute 1 all property/grid 10 10 10 id ix iy iz
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#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data
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#dump_modify 1 sort 1
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#compute 10 all property/grid 10 10 10 id xc yc zc
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#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data
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#dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data
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#dump_modify ave sort id
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#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data
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#dump_modify vtk sort id buffer no
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# run simulation
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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) = 10.99 | 10.99 | 10.99 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 0.3763710887774046
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200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031
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300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097
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400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378
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500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414
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600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338
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700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406
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800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845
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900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776
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1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769
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Loop time of 5.99191 on 1 procs for 1000 steps with 16000 atoms
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Performance: 1.442 ns/day, 16.644 hours/ns, 166.892 timesteps/s, 2.670 Matom-step/s
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100.0% 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 | 5.3136 | 5.3136 | 5.3136 | 0.0 | 88.68
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.60
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Output | 0.00049119 | 0.00049119 | 0.00049119 | 0.0 | 0.01
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Modify | 0.62365 | 0.62365 | 0.62365 | 0.0 | 10.41
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Other | | 0.01844 | | | 0.31
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Nlocal: 16000 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 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 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
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:06
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