forked from lijiext/lammps
163 lines
5.8 KiB
Groff
163 lines
5.8 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 2d LJ obstacle flow
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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 40 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 (51.3743 22.2457 0.321089)
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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 840 atoms
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Time spent = 0.0004704 secs
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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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120 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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120 atoms in group upper
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group boundary union lower upper
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240 atoms in group boundary
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group flow subtract all boundary
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600 atoms in group flow
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set group lower type 2
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120 settings made for type
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set group upper type 3
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120 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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# Poiselle 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 -0.5 0.0
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fix 6 flow addforce 1.0 0.0 0.0
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# 2 obstacles
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region void1 sphere 10 4 0 3
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delete_atoms region void1
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Deleted 36 atoms, new total = 804
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region void2 sphere 20 7 0 3
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delete_atoms region void2
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Deleted 35 atoms, new total = 769
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fix 7 flow indent 100 sphere 10 4 0 4
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fix 8 flow indent 100 sphere 20 7 0 4
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fix 9 all enforce2d
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# Run
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timestep 0.003
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thermo 1000
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thermo_modify temp mobile
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WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
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#dump 1 all atom 100 dump.obstacle
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#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 25000
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Neighbor list info ...
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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 = 73 32 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) = 3.055 | 3.055 | 3.055 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.0027471 0 0 0.68849216 0.46317653 1143.0857
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1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728
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2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44
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3000 1 -0.52004759 0 0.16655839 1.417774 1324.489
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4000 1 -0.5052153 0 0.18139068 1.4877209 1370.8743
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5000 1 -0.49501138 0 0.1915946 1.2415582 1408.4993
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6000 1 -0.45834057 0 0.22826542 1.2577643 1433.2191
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7000 1 -0.44788351 0 0.23872247 1.1057853 1452.7011
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8000 1 -0.42511924 0 0.26148674 1.1445522 1453.2588
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9000 1 -0.35807547 0 0.32853051 1.0527564 1449.2608
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10000 1 -0.38692228 0 0.2996837 1.0338935 1447.9561
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11000 1 -0.38893457 0 0.29767141 1.0095645 1451.1231
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12000 1 -0.35706485 0 0.32954114 1.0796623 1453.0879
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13000 1 -0.39551125 0 0.29109474 1.0390286 1453.2992
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14000 1 -0.38153043 0 0.30507555 0.98105926 1452.5639
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15000 1 -0.38762689 0 0.29897909 1.1442417 1452.0174
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16000 1 -0.3685331 0 0.31807289 1.0032132 1458.431
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17000 1 -0.36299809 0 0.32360789 0.93727845 1460.2986
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18000 1 -0.35752931 0 0.32907667 0.98337283 1458.583
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19000 1 -0.38350344 0 0.30310254 1.0148373 1458.9749
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20000 1 -0.35659703 0 0.33000895 1.0264431 1460.0031
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21000 1 -0.36878002 0 0.31782596 1.0877739 1455.1053
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22000 1 -0.37986917 0 0.30673681 1.129754 1455.0258
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23000 1 -0.39249509 0 0.29411089 0.97187435 1459.6771
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24000 1 -0.33410442 0 0.35250156 0.93960021 1463.5903
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25000 1 -0.37437615 0 0.31222983 0.9644765 1464.9391
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Loop time of 1.98053 on 1 procs for 25000 steps with 769 atoms
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Performance: 3271856.949 tau/day, 12622.905 timesteps/s
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99.8% CPU use with 1 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 | 0.46219 | 0.46219 | 0.46219 | 0.0 | 23.34
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Neigh | 0.17 | 0.17 | 0.17 | 0.0 | 8.58
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Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 1.47
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Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.02
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Modify | 1.22 | 1.22 | 1.22 | 0.0 | 61.60
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Other | | 0.09888 | | | 4.99
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Nlocal: 769 ave 769 max 769 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 45 ave 45 max 45 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1618 ave 1618 max 1618 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1618
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Ave neighs/atom = 2.10403
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Neighbor list builds = 1622
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Dangerous builds = 0
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Total wall time: 0:00:01
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