123 lines
4.6 KiB
Groff
123 lines
4.6 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
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using 1 OpenMP thread(s) per MPI task
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# Ca-O melt with Pedone potential
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units metal
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atom_style charge
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lattice fcc 4.8105 # experimental lattice parameter for fcc-lattice Ca cations
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Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
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region box block 0 4 0 4 0 4
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create_box 2 box
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Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
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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 256 atoms
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using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
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create_atoms CPU = 0.000 seconds
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lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
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Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
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create_atoms 2 box
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Created 256 atoms
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using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
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create_atoms CPU = 0.000 seconds
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mass 1 40.078
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mass 2 15.999
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set type 1 charge 1.2
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Setting atom values ...
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256 settings made for charge
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set type 2 charge -1.2
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Setting atom values ...
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256 settings made for charge
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timestep 0.002
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neigh_modify delay 5 every 1 check yes
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pair_style hybrid/overlay pedone 15.0 coul/long 15.0
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kspace_style pppm 1.0e-6
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pair_coeff * * coul/long
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pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
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pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
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velocity all create 6000.0 98347
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fix 1 all nvt temp 3000.0 3000.0 0.1
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# dump 1 all atom 500 Ca-O-melt.lammpstrj
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thermo 100
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run 1000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
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G vector (1/distance) = 0.23676226
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grid = 24 24 24
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stencil order = 5
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estimated absolute RMS force accuracy = 1.3089053e-05
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estimated relative force accuracy = 9.089844e-07
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using double precision FFTW3
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3d grid and FFT values/proc = 29791 13824
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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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 = 17
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ghost atom cutoff = 17
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binsize = 8.5, bins = 3 3 3
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair pedone, perpetual, skip from (2)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair coul/long, 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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 9.239 | 9.239 | 9.239 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 6000 -3771.5568 0 -3375.2452 34213.185
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100 2894.1756 -3562.491 0 -3371.3251 114640.32
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200 2980.3531 -3570.2657 0 -3373.4076 123673.56
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300 2783.0437 -3574.5809 0 -3390.7554 119791.27
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400 3021.6581 -3568.2149 0 -3368.6285 116032.29
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500 3112.0438 -3580.0178 0 -3374.4613 114798.18
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600 2973.4609 -3577.0582 0 -3380.6553 111843.46
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700 3180.1687 -3568.4542 0 -3358.3979 121008.83
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800 2923.7803 -3573.3023 0 -3380.181 111459.55
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900 2940.3133 -3572.1322 0 -3377.9188 118177.36
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1000 3070.2584 -3575.5655 0 -3372.769 114175.52
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Loop time of 13.683 on 1 procs for 1000 steps with 512 atoms
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Performance: 12.629 ns/day, 1.900 hours/ns, 73.084 timesteps/s, 37.419 katom-step/s
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99.9% 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 | 11.545 | 11.545 | 11.545 | 0.0 | 84.37
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Kspace | 1.4121 | 1.4121 | 1.4121 | 0.0 | 10.32
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Neigh | 0.65265 | 0.65265 | 0.65265 | 0.0 | 4.77
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Comm | 0.056036 | 0.056036 | 0.056036 | 0.0 | 0.41
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Output | 0.00022945 | 0.00022945 | 0.00022945 | 0.0 | 0.00
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Modify | 0.0090252 | 0.0090252 | 0.0090252 | 0.0 | 0.07
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Other | | 0.00801 | | | 0.06
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Nlocal: 512 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10901 ave 10901 max 10901 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 374419 ave 374419 max 374419 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 374419
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Ave neighs/atom = 731.28711
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Neighbor list builds = 71
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Dangerous builds = 0
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Total wall time: 0:00:13
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