105 lines
3.8 KiB
Groff
105 lines
3.8 KiB
Groff
LAMMPS (3 Nov 2022)
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# 2d Lennard-Jones melt
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units lj
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atom_style atomic
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dimension 2
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lattice sq 0.5
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Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136
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region box block 0 50 0 50 -0.5 0.5
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create_box 1 box
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Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 2500 atoms
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using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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fix 2 all enforce2d
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# load balancing
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comm_style tiled
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fix 100 all balance 100 0.9 rcb
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# fix ave/grid
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fix ave all ave/grid 10 10 100 10 10 1 vx vy
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# dump grid
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compute ave all property/grid 10 10 1 id ix iy
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#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
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#dump_modify ave sort 1
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#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count
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#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2]
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#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01
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# run
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thermo 100
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run 500
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 20 steps, delay = 0 steps, check = no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 51 51 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, 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/2d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.6 | 2.6 | 2.6 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 -0.99804688 0 0.44137713 -0.58692862 5000
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100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000
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200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000
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300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000
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400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000
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500 1.6163874 -1.184699 0 0.43104185 1.346977 5000
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Loop time of 0.0605938 on 1 procs for 500 steps with 2500 atoms
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Performance: 3564723.496 tau/day, 8251.675 timesteps/s, 20.629 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 | 0.042252 | 0.042252 | 0.042252 | 0.0 | 69.73
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Neigh | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 13.30
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Comm | 0.00092699 | 0.00092699 | 0.00092699 | 0.0 | 1.53
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Output | 5.6077e-05 | 5.6077e-05 | 5.6077e-05 | 0.0 | 0.09
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Modify | 0.0087579 | 0.0087579 | 0.0087579 | 0.0 | 14.45
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Other | | 0.000544 | | | 0.90
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 405 ave 405 max 405 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14487 ave 14487 max 14487 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14487
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Ave neighs/atom = 5.7948
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Neighbor list builds = 25
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Dangerous builds not checked
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Total wall time: 0:00:00
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