106 lines
3.9 KiB
Plaintext
106 lines
3.9 KiB
Plaintext
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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# 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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4 by 3 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 = 0.000 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) = 2.546 | 2.573 | 2.595 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 -0.99804687 0 0.44137713 -0.58692863 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 0.0234746 on 12 procs for 500 steps with 2500 atoms
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Performance: 9201451.891 tau/day, 21299.657 timesteps/s, 53.249 Matom-step/s
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99.2% CPU use with 12 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 | 0.0037768 | 0.006317 | 0.0074702 | 1.7 | 26.91
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Neigh | 0.0010967 | 0.0013082 | 0.0014397 | 0.3 | 5.57
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Comm | 0.0096964 | 0.011159 | 0.0145 | 1.7 | 47.54
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Output | 9.5604e-05 | 0.00012067 | 0.00016341 | 0.0 | 0.51
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Modify | 0.0034389 | 0.0039338 | 0.0041602 | 0.4 | 16.76
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Other | | 0.0006358 | | | 2.71
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Nlocal: 208.333 ave 210 max 207 min
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Histogram: 2 0 0 6 0 0 2 0 0 2
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Nghost: 137.333 ave 155 max 121 min
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Histogram: 1 1 2 1 3 1 0 0 1 2
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Neighs: 1207.25 ave 1253 max 1169 min
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Histogram: 2 1 2 0 3 1 0 0 1 2
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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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