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lammps/bench/POTENTIALS/log.26Jun12.gb.4
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LAMMPS (30 Jun 2012)
# Gay-Berne benchmark
# biaxial ellipsoid mesogens in isotropic phase
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
# NPT, T=2.4, P=8.0
units lj
atom_style ellipsoid
# creation
#lattice sc 0.22
#region box block 0 32 0 32 0 32
#create_box 1 box
#create_atoms 1 box
#set group all quat/random 982381
read_data data.gb
orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
1 by 2 by 2 MPI processor grid
32768 atoms
32768 velocities
32768 ellipsoids
compute rot all temp/asphere
group spheroid type 1
32768 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 32771
velocity all create 2.4 41787 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
neighbor 0.8 bin
timestep 0.002
thermo 20
# equilibration
#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
#compute_modify 1_temp extra ${dof}
#run 100
#write_restart tmp.restart
fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
run 100
Memory usage per processor = 10.6989 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09
20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16
40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23
60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77
80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24
100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83
Loop time of 19.8423 on 4 procs for 100 steps with 32768 atoms
Pair time (%) = 18.0297 (90.865)
Neigh time (%) = 0.126858 (0.639331)
Comm time (%) = 1.38594 (6.98475)
Outpt time (%) = 0.000399113 (0.00201142)
Other time (%) = 0.299395 (1.50887)
Nlocal: 8192 ave 8215 max 8166 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 11972.5 ave 11984 max 11959 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 576083 ave 579616 max 572161 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 2304332
Ave neighs/atom = 70.3226
Neighbor list builds = 6
Dangerous builds = 3
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