forked from lijiext/lammps
104 lines
3.5 KiB
Groff
104 lines
3.5 KiB
Groff
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LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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using 1 OpenMP thread(s) per MPI task
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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 1 by 1 MPI processor grid
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reading atoms ...
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32768 atoms
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reading velocities ...
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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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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.8
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ghost atom cutoff = 4.8
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binsize = 2.4, bins = 21 21 21
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gayberne, 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/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 28.91 | 28.91 | 28.91 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 43.7894 on 1 procs for 100 steps with 32768 atoms
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Performance: 394.616 tau/day, 2.284 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 | 42.881 | 42.881 | 42.881 | 0.0 | 97.93
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Neigh | 0.35071 | 0.35071 | 0.35071 | 0.0 | 0.80
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Comm | 0.065153 | 0.065153 | 0.065153 | 0.0 | 0.15
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Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00
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Modify | 0.47852 | 0.47852 | 0.47852 | 0.0 | 1.09
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Other | | 0.01337 | | | 0.03
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Nlocal: 32768 ave 32768 max 32768 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 25669 ave 25669 max 25669 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.30433e+06 ave 2.30433e+06 max 2.30433e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:44
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