one more file
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Steve Plimpton
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LAMMPS (22 Dec 2022)
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# mixture example
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units real
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atom_style full
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pair_style lj/cut/coul/long 12
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pair_modify mix arithmetic
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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kspace_style pppm 1e-5
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read_data data.mixture
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Reading data file ...
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orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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3081 atoms
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reading velocities ...
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3081 velocities
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scanning bonds ...
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4 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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reading bonds ...
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2055 bonds
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reading angles ...
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1033 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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4 = max # of 1-2 neighbors
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3 = max # of 1-3 neighbors
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3 = max # of 1-4 neighbors
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4 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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read_data CPU = 0.012 seconds
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neighbor 2.0 bin
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neigh_modify delay 0 every 1 check yes
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# MM dynamics
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timestep 0.01
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fix 1 all nve
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thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press
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thermo 10
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run 20
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (../kspace.cpp:342)
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G vector (1/distance) = 0.25751777
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grid = 24 24 24
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0020473396
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estimated relative force accuracy = 6.1655023e-06
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using double precision KISS FFT
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3d grid and FFT values/proc = 29791 13824
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Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 5 5 5
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes
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Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long PotEng TotEng Press
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0 0 0 0 2164.0602 35284.412 -12356.063 863.67442 -49804.536 -11492.389 -11492.389 -4362.0189
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10 0.14354809 0.0049877709 0.0457922 2164.0602 35284.445 -12356.031 863.59574 -49804.536 -11492.435 -11492.389 -4360.2561
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20 0.28788199 0.019888006 0.1825897 2164.0599 35284.545 -12355.932 863.36047 -49804.537 -11492.572 -11492.389 -4354.9791
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Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms
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Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-step/s
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100.0% CPU use with 1 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 | 0.25532 | 0.25532 | 0.25532 | 0.0 | 88.69
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Bond | 0.00081079 | 0.00081079 | 0.00081079 | 0.0 | 0.28
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Kspace | 0.03016 | 0.03016 | 0.03016 | 0.0 | 10.48
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00095451 | 0.00095451 | 0.00095451 | 0.0 | 0.33
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Output | 4.579e-05 | 4.579e-05 | 4.579e-05 | 0.0 | 0.02
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Modify | 0.00029651 | 0.00029651 | 0.00029651 | 0.0 | 0.10
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Other | | 0.0003077 | | | 0.11
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Nlocal: 3081 ave 3081 max 3081 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 17741 ave 17741 max 17741 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1771437
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Ave neighs/atom = 574.95521
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Ave special neighs/atom = 2.004544
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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