135 lines
5.1 KiB
Groff
135 lines
5.1 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 crystal 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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displace_atoms all random 0.01 0.01 0.01 9084544
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Displacing atoms ...
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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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variable len equal lx*0.25
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thermo_style custom step v_len lx pe press
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thermo 100
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fix 1 all box/relax iso 0.0
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minimize 0.0 0.0 1000 10000
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Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
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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 = 0 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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WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
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(src/min.cpp:219)
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Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
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Step v_len Lx PotEng Press
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0 4.8105 19.242 -3765.9116 -21299.914
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100 4.7797128 19.118851 -3767.814 -164.13101
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200 4.7787507 19.115003 -3769.1366 -373.58797
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300 4.7768265 19.107306 -3770.5634 48.944709
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400 4.7768265 19.107306 -3770.9879 -258.56116
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500 4.7758644 19.103458 -3771.3898 173.91894
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600 4.7758644 19.103458 -3771.7586 -91.813678
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700 4.7758644 19.103458 -3771.9842 -252.52883
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800 4.7749023 19.099609 -3772.3526 216.83318
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857 4.7747927 19.099171 -3772.8223 32.586251
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Loop time of 18.0592 on 1 procs for 857 steps with 512 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
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-3765.91161156884 -3772.82226663623 -3772.82226663623
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Force two-norm initial, final = 284.3967 0.46963871
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Force max component initial, final = 284.14458 0.42827677
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Final line search alpha, max atom move = 2.8580337e-08 1.2240294e-08
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Iterations, force evaluations = 857 894
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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 | 13.907 | 13.907 | 13.907 | 0.0 | 77.01
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Kspace | 1.3809 | 1.3809 | 1.3809 | 0.0 | 7.65
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.25
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Output | 0.0002809 | 0.0002809 | 0.0002809 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 2.726 | | | 15.09
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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: 11655 ave 11655 max 11655 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 372155 ave 372155 max 372155 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 372155
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Ave neighs/atom = 726.86523
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Neighbor list builds = 0
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Dangerous builds = 0
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print "Expected lattice parameter: 4.7748, computed: $(v_len:%6.4f)"
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Expected lattice parameter: 4.7748, computed: 4.7748
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Total wall time: 0:00:18
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