forked from lijiext/lammps
146 lines
5.0 KiB
Groff
146 lines
5.0 KiB
Groff
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LAMMPS (15 Feb 2016)
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# 2-d LJ flow simulation
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.7
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Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
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region box block 0 20 0 10 -0.25 0.25
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create_box 3 box
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Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 420 atoms
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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# LJ potentials
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pair_style lj/cut 1.12246
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pair_coeff * * 1.0 1.0 1.12246
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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region 2 block INF INF 8.75 INF INF INF
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group upper region 2
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60 atoms in group upper
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group boundary union lower upper
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120 atoms in group boundary
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group flow subtract all boundary
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300 atoms in group flow
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set group lower type 2
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60 settings made for type
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set group upper type 3
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60 settings made for type
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# initial velocities
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compute mobile flow temp
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velocity flow create 1.0 482748 temp mobile
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fix 1 all nve
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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fix_modify 2 temp mobile
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# Couette flow
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velocity lower set 0.0 0.0 0.0
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velocity upper set 3.0 0.0 0.0
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fix 3 boundary setforce 0.0 0.0 0.0
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fix 4 all enforce2d
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# Poiseuille flow
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#velocity boundary set 0.0 0.0 0.0
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#fix 3 lower setforce 0.0 0.0 0.0
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#fix 4 upper setforce 0.0 NULL 0.0
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#fix 5 upper aveforce 0.0 -1.0 0.0
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#fix 6 flow addforce 0.5 0.0 0.0
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#fix 7 all enforce2d
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# Run
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timestep 0.003
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thermo 500
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thermo_modify temp mobile
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
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#dump 1 all atom 500 dump.flow
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#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
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#dump_modify 2 pad 5
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#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2
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#dump_modify 3 pad 5
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run 10000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.42246
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ghost atom cutoff = 1.42246
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binsize = 0.71123 -> bins = 37 32 1
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Memory usage per processor = 2.47768 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71190476 0.52314537 571.54286
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500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286
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1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286
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1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286
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2000 1 -0.41052999 0 0.30137477 2.865191 571.54286
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2500 1.1227078 -0.37036396 0 0.42889708 2.944809 571.54286
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3000 1 -0.3831188 0 0.32878596 2.6840526 571.54286
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3500 1.0822111 -0.42234615 0 0.34808509 2.8119594 571.54286
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4000 1 -0.40805417 0 0.30385059 2.5977913 571.54286
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4500 1.0910738 -0.37103658 0 0.40570404 2.3742519 571.54286
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5000 1 -0.46702664 0 0.24487812 2.5666252 571.54286
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5500 1.0411533 -0.40531814 0 0.33588386 2.5125963 571.54286
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6000 1 -0.36183137 0 0.35007339 2.4382625 571.54286
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6500 1.0533061 -0.38887062 0 0.360983 2.6032319 571.54286
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7000 1 -0.49087253 0 0.22103223 2.4362009 571.54286
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7500 1.056871 -0.42142263 0 0.33096887 2.5406254 571.54286
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8000 1 -0.40440166 0 0.3075031 2.3664523 571.54286
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8500 1.0340789 -0.36193981 0 0.37422586 2.4461942 571.54286
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9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286
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9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286
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10000 1 -0.42489516 0 0.28700961 2.619505 571.54286
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Loop time of 0.131903 on 4 procs for 10000 steps with 420 atoms
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Performance: 19650813.964 tau/day, 75813.325 timesteps/s
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99.5% 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 | 0.024203 | 0.030848 | 0.037153 | 3.6 | 23.39
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Neigh | 0.013397 | 0.014826 | 0.016212 | 1.1 | 11.24
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Comm | 0.039776 | 0.04867 | 0.05801 | 3.7 | 36.90
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Output | 0.00026822 | 0.00028723 | 0.00034046 | 0.2 | 0.22
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Modify | 0.018224 | 0.0192 | 0.020054 | 0.6 | 14.56
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Other | | 0.01807 | | | 13.70
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Nlocal: 105 ave 113 max 97 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 39.5 ave 43 max 36 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 236.75 ave 287 max 183 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 947
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Ave neighs/atom = 2.25476
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Neighbor list builds = 966
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Dangerous builds = 0
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Total wall time: 0:00:00
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