forked from lijiext/lammps
102 lines
3.2 KiB
Groff
102 lines
3.2 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# Axilrod-Teller-Muto potential example
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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 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style atomic
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lattice fcc 0.65
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Lattice spacing in x,y,z = 1.83252 1.83252 1.83252
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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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 (18.3252 18.3252 18.3252)
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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 4000 atoms
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Time spent = 0.000210762 secs
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pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
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pair_coeff * * lj/cut 1.0 1.0
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pair_coeff * * atm * 0.072
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mass * 1.0
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velocity all create 1.033 12345678 loop geom
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fix 1 all nvt temp 1.033 1.033 0.05
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timestep 0.002
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thermo 5
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run 25
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.8
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ghost atom cutoff = 4.8
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binsize = 2.4, bins = 8 8 8
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair lj/cut, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair atm, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.033 -4.8404387 0 -3.291326 -4.1332095
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5 1.0337247 -4.8402263 0 -3.290027 -4.1207962
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10 1.0355935 -4.8425889 0 -3.2895869 -4.0870158
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15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
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20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
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25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
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Loop time of 2.95263 on 4 procs for 25 steps with 4000 atoms
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Performance: 1463.102 tau/day, 8.467 timesteps/s
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99.2% CPU use with 4 MPI tasks x 1 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 | 2.8823 | 2.9082 | 2.9447 | 1.4 | 98.49
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0066586 | 0.043249 | 0.069202 | 11.8 | 1.46
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Output | 7.3671e-05 | 0.00015199 | 0.00038099 | 0.0 | 0.01
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Modify | 0.00061488 | 0.0006243 | 0.00063872 | 0.0 | 0.02
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Other | | 0.0004148 | | | 0.01
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 5835 ave 5835 max 5835 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 160000 ave 160000 max 160000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 320000 ave 320000 max 320000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1280000
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Ave neighs/atom = 320
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Neighbor list builds = 0
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:03
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