forked from lijiext/lammps
77 lines
2.3 KiB
Groff
77 lines
2.3 KiB
Groff
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LAMMPS (30 Jun 2012)
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# Gay-Berne benchmark
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# biaxial ellipsoid mesogens in isotropic phase
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# shape: 2 1.5 1
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# cutoff 4.0 with skin 0.8
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# NPT, T=2.4, P=8.0
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units lj
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atom_style ellipsoid
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# creation
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#lattice sc 0.22
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#region box block 0 32 0 32 0 32
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#create_box 1 box
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#create_atoms 1 box
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#set group all quat/random 982381
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read_data data.gb
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orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
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1 by 2 by 2 MPI processor grid
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32768 atoms
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32768 velocities
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32768 ellipsoids
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compute rot all temp/asphere
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group spheroid type 1
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32768 atoms in group spheroid
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variable dof equal count(spheroid)+3
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compute_modify rot extra ${dof}
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compute_modify rot extra 32771
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velocity all create 2.4 41787 loop geom
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pair_style gayberne 1.0 3.0 1.0 4.0
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pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
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neighbor 0.8 bin
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timestep 0.002
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thermo 20
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# equilibration
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#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
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#compute_modify 1_temp extra ${dof}
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#run 100
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#write_restart tmp.restart
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fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
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run 100
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Memory usage per processor = 10.6989 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09
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20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16
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40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23
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60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77
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80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24
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100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83
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Loop time of 19.8423 on 4 procs for 100 steps with 32768 atoms
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Pair time (%) = 18.0297 (90.865)
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Neigh time (%) = 0.126858 (0.639331)
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Comm time (%) = 1.38594 (6.98475)
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Outpt time (%) = 0.000399113 (0.00201142)
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Other time (%) = 0.299395 (1.50887)
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Nlocal: 8192 ave 8215 max 8166 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 11972.5 ave 11984 max 11959 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 576083 ave 579616 max 572161 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 2304332
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Ave neighs/atom = 70.3226
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Neighbor list builds = 6
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Dangerous builds = 3
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