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 2 by 2 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 = 11191 3456
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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) = 5.315 | 5.315 | 5.315 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 3050.0106 -3571.4712 0 -3370.0121 118480.04
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200 3100.0073 -3571.2534 0 -3366.492 120618.37
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300 2959.7127 -3580.0883 0 -3384.5935 109184.72
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400 2922.7083 -3563.9803 0 -3370.9298 120165.71
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500 3145.0439 -3571.3828 0 -3363.6465 115057.51
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600 2741.7439 -3563.5077 0 -3382.4102 115504.31
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700 2906.3636 -3567.3604 0 -3375.3895 119518.5
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800 2995.3864 -3567.3838 0 -3369.5327 117975.22
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900 2965.24 -3565.7983 0 -3369.9385 123362.35
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1000 2916.6485 -3578.7471 0 -3386.0968 115624.78
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Loop time of 4.50395 on 4 procs for 1000 steps with 512 atoms
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Performance: 38.366 ns/day, 0.626 hours/ns, 222.028 timesteps/s, 113.678 katom-step/s
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99.4% CPU use with 4 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 | 3.2703 | 3.2983 | 3.3259 | 1.3 | 73.23
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Kspace | 0.79815 | 0.82633 | 0.85342 | 2.6 | 18.35
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Neigh | 0.18328 | 0.18398 | 0.18472 | 0.1 | 4.08
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Comm | 0.17423 | 0.17508 | 0.17592 | 0.2 | 3.89
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Output | 0.00019336 | 0.0002167 | 0.00028554 | 0.0 | 0.00
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Modify | 0.0089842 | 0.0091093 | 0.0092205 | 0.1 | 0.20
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Other | | 0.01096 | | | 0.24
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Nlocal: 128 ave 143 max 118 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 7622.75 ave 7651 max 7598 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Neighs: 93581.8 ave 106456 max 84898 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Total # of neighbors = 374327
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Ave neighs/atom = 731.10742
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Neighbor list builds = 71
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Dangerous builds = 0
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Total wall time: 0:00:04
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