forked from lijiext/lammps
156 lines
6.0 KiB
Groff
156 lines
6.0 KiB
Groff
LAMMPS (09 Jan 2020)
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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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 800 atoms
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create_atoms CPU = 0.000325 secs
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mass 1 1.0
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velocity all create 5.0 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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pair_modify shift yes
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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 2 all enforce2d
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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run 1000
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 22 22 1
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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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213743 0 2.532518 15.162759
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700 3.2123675 -0.67642318 0 2.5319289 16.310565
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800 3.3016275 -0.76569171 0 2.5318087 15.639335
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900 3.4639203 -0.92788002 0 2.5317104 14.765912
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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Loop time of 0.149596 on 1 procs for 1000 steps with 800 atoms
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Performance: 2887777.748 tau/day, 6684.671 timesteps/s
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98.6% 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 | 0.092428 | 0.092428 | 0.092428 | 0.0 | 61.79
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Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 27.03
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Comm | 0.003456 | 0.003456 | 0.003456 | 0.0 | 2.31
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Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.13
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Modify | 0.009599 | 0.009599 | 0.009599 | 0.0 | 6.42
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Other | | 0.003487 | | | 2.33
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7743 ave 7743 max 7743 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7743
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Ave neighs/atom = 9.67875
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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#dump_modify 1 every 25
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thermo 50
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min_style cg
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minimize 0.0 1.0e-6 10000 10000
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Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
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1100 3.3256788 -2.8661626 0 0.45535906 1.6175322
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1150 3.3256788 -2.8783275 0 0.44319421 1.6293715
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1200 3.3256788 -2.8838202 0 0.43770144 1.6393211
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1250 3.3256788 -2.8956657 0 0.42585599 1.604841
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1300 3.3256788 -2.9039122 0 0.41760945 1.6594733
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1350 3.3256788 -2.9100776 0 0.4114441 1.7004165
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1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
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1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
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1500 3.3256788 -2.916974 0 0.4045477 1.7981449
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1550 3.3256788 -2.9169794 0 0.40454227 1.8023577
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1600 3.3256788 -2.9169795 0 0.40454213 1.8030228
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1650 3.3256788 -2.9169795 0 0.40454213 1.8030432
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1700 3.3256788 -2.9169795 0 0.40454213 1.8030396
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1750 3.3256788 -2.9169795 0 0.40454213 1.8030394
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1800 3.3256788 -2.9169795 0 0.40454213 1.8030395
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1803 3.3256788 -2.9169795 0 0.40454213 1.8030395
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Loop time of 0.293121 on 1 procs for 803 steps with 800 atoms
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98.8% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-0.790781812776 -2.91697954354 -2.91697954354
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Force two-norm initial, final = 1905.47 9.82516e-07
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Force max component initial, final = 343.392 3.01878e-07
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Final line search alpha, max atom move = 1 3.01878e-07
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Iterations, force evaluations = 803 1596
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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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Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 82.71
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Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 5.65
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Comm | 0.00342 | 0.00342 | 0.00342 | 0.0 | 1.17
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Output | 0.000318 | 0.000318 | 0.000318 | 0.0 | 0.11
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Modify | 0.005032 | 0.005032 | 0.005032 | 0.0 | 1.72
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Other | | 0.02536 | | | 8.65
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 329 ave 329 max 329 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6957 ave 6957 max 6957 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6957
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Ave neighs/atom = 8.69625
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Neighbor list builds = 85
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Dangerous builds = 0
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Total wall time: 0:00:00
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