forked from lijiext/lammps
104 lines
3.2 KiB
Groff
104 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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# dynamics
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thermo 10
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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 = 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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10 336.5303 -105.96026 -104.95976 97997.303
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20 529.06385 -106.53021 -104.95731 131520.49
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30 753.62616 -107.1995 -104.95898 49297.371
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40 716.6565 -107.08802 -104.95741 28307.272
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50 824.04417 -107.40822 -104.95835 102167.48
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60 933.56056 -107.73478 -104.95932 92508.792
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70 851.18518 -107.48766 -104.95711 13993.28
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80 999.80265 -107.93146 -104.95906 36700.417
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90 998.77707 -107.92569 -104.95634 107233.7
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100 1281.4446 -108.76961 -104.95989 49703.193
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Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
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Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
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6459.7% 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 | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00
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Bond | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00
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Neigh | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00
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Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00
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Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00
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Modify | 10.637 | 10.637 | 10.637 | 0.0 | 99.99
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Other | | 0.00052 | | | 0.00
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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: 77 ave 77 max 77 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 31
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Ave neighs/atom = 1.29167
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Ave special neighs/atom = 0
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:10
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