132 lines
5.9 KiB
Groff
132 lines
5.9 KiB
Groff
LAMMPS (3 Nov 2022)
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WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528)
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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 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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
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create_atoms CPU = 0.001 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) = 4.843 | 4.843 | 4.843 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -68483.52254530673 371.9188105082186 0
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100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087
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200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593
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300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804
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400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003
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500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578
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600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884
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700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855
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800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265
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900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941
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1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343
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Loop time of 2.16917 on 4 procs for 1000 steps with 16000 atoms
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Performance: 3.983 ns/day, 6.025 hours/ns, 461.006 timesteps/s, 7.376 Matom-step/s
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97.7% 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 | 1.8638 | 1.8826 | 1.9014 | 1.0 | 86.79
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.057938 | 0.076258 | 0.094755 | 4.8 | 3.52
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Output | 0.00020722 | 0.00022911 | 0.00029186 | 0.0 | 0.01
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Modify | 0.20222 | 0.20238 | 0.20256 | 0.0 | 9.33
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Other | | 0.007738 | | | 0.36
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Nlocal: 4000 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 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 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
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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