104 lines
3.8 KiB
Plaintext
104 lines
3.8 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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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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1 by 2 by 5 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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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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# 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 5 5 5 vx vy vz
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# dump grid
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compute ave all property/grid 5 5 5 id ix iy
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#dump ave all grid 100 tmp.dump.3d # 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.dump1.3d.*.vtr f_ave:grid:count
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#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*]
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#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 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 = 12 12 12
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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/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.613 | 2.651 | 2.686 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137
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100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137
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200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137
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300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137
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400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137
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500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137
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Loop time of 0.192284 on 10 procs for 500 steps with 4000 atoms
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Performance: 1123340.176 tau/day, 2600.324 timesteps/s, 10.401 Matom-step/s
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94.0% CPU use with 10 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 | 0.059331 | 0.090145 | 0.11296 | 7.8 | 46.88
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Neigh | 0.0129 | 0.016371 | 0.019414 | 2.1 | 8.51
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Comm | 0.048952 | 0.07696 | 0.1131 | 9.9 | 40.02
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Output | 0.00012204 | 0.00013855 | 0.00019358 | 0.0 | 0.07
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Modify | 0.0053527 | 0.0062584 | 0.0070699 | 0.9 | 3.25
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Other | | 0.00241 | | | 1.25
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Nlocal: 400 ave 402 max 398 min
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Histogram: 2 0 1 0 0 3 0 3 0 1
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Nghost: 1709.1 ave 1774 max 1663 min
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Histogram: 1 2 4 0 0 0 0 0 1 2
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Neighs: 14988.3 ave 15609 max 14496 min
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Histogram: 3 1 0 0 1 1 1 2 0 1
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Total # of neighbors = 149883
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Ave neighs/atom = 37.47075
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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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