forked from lijiext/lammps
93 lines
2.7 KiB
Groff
93 lines
2.7 KiB
Groff
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LAMMPS (7 Aug 2019)
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# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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variable zz equal 20*$z
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variable zz equal 20*1
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units real
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lattice fcc 4.4300
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Lattice spacing in x,y,z = 4.43 4.43 4.43
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.001194 secs
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pair_style lj/cut 8.1500
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pair_coeff 1 1 0.0104 3.4000
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#pair_style kim LennardJones_Ar
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#pair_coeff * * Ar
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mass 1 39.95
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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Neighbor list info ...
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update every 1 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 = 8.45
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ghost atom cutoff = 8.45
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binsize = 4.225, bins = 21 21 21
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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/newton
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bin: standard
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 200 6290.8194 0 25367.408 6750.7421
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100 98.747096 15900.676 0 25319.465 10184.453
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Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms
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Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s
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98.7% 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 | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34
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Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58
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Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85
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Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01
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Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88
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Other | | 0.009775 | | | 1.35
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Nlocal: 8000 ave 8012 max 7989 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Nghost: 9131 ave 9142 max 9119 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 490066 ave 491443 max 489273 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 1960266
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Ave neighs/atom = 61.2583
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Neighbor list builds = 3
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Dangerous builds = 0
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Total wall time: 0:00:00
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