forked from lijiext/lammps
109 lines
3.2 KiB
Groff
109 lines
3.2 KiB
Groff
LAMMPS (11 May 2018)
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# simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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orthogonal box = (0 0 0) to (6.267 6.267 6.267)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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24 atoms
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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# replicate system if requested
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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 nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# minimization
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thermo 10
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min_style fire
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minimize 1.0e-4 1.0e-4 500 500
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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
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ghost atom cutoff = 2
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binsize = 1, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
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Step Temp PotEng TotEng Press
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0 0 -104.95594 -104.95594 48236.006
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10 349.4534 -105.50948 -104.47056 62157.729
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20 1253.6636 -107.00863 -103.28151 116456.71
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30 134.64051 -107.56155 -107.16127 59864.196
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40 2.4044989 -108.1527 -108.14556 32695.648
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47 137.26885 -108.30413 -107.89603 60177.442
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Loop time of 6.42677 on 1 procs for 47 steps with 24 atoms
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6481.9% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-104.955944301 -108.302982895 -108.304126127
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Force two-norm initial, final = 19.119 3.44609
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Force max component initial, final = 11.7758 1.3408
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 47 47
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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 | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00
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Bond | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00
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Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00
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Modify | 6.426 | 6.426 | 6.426 | 0.0 | 99.99
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Other | | 0.0004699 | | | 0.01
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Nlocal: 24 ave 24 max 24 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 71 ave 71 max 71 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 37 ave 37 max 37 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 37
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Ave neighs/atom = 1.54167
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Ave special neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:06
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