Merge pull request #4273 from jtclemm/small-patches
Few small patches to BPM, RHEO, and GRANULAR packages
This commit is contained in:
Axel Kohlmeyer
@ -80,7 +80,7 @@ fix 5 rbar rheo/oxidation 1.5 2 1.0
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fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0
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fix 7 all gravity 5e-5 vector 0 -1 0
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fix 8 floor setforce 0.0 0.0 0.0
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fix 9 surf add/heat linear 1.1 0.05
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fix 9 surf add/heat linear 1.1 0.5
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fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor
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fix 11 all enforce2d
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@ -1,488 +0,0 @@
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LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified)
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# ------ 2D oxidizing bar ------ #
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dimension 2
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units lj
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atom_style hybrid rheo/thermal bond
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boundary m m p
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comm_modify vel yes
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newton off
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region box block -60 60 0 80 -0.01 0.01 units box
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create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50
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Created orthogonal box = (-60 0 -0.01) to (60 80 0.01)
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2 by 2 by 1 MPI processor grid
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region lbar block -15 0 3 80 EDGE EDGE units box
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region rbar block 0 15 3 80 EDGE EDGE units box
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region bar union 2 lbar rbar
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region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box
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lattice hex 1.0
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Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
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create_atoms 1 region bar
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Created 2255 atoms
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using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01)
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create_atoms CPU = 0.001 seconds
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create_atoms 3 region floor
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Created 446 atoms
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using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01)
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create_atoms CPU = 0.000 seconds
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set region rbar type 2
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Setting atom values ...
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1148 settings made for type
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group bar type 1 2
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2255 atoms in group bar
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group rbar type 2
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1148 atoms in group rbar
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group floor type 3
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446 atoms in group floor
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set group all sph/e 0.0
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Setting atom values ...
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2701 settings made for sph/e
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set group all rheo/status 1
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Setting atom values ...
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2701 settings made for rheo/status
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# ------ Model parameters ------#
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variable cut equal 3.0
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variable n equal 1.0
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variable rho0 equal 1.0
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variable cs equal 1.0
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variable mp equal ${rho0}/${n}
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variable mp equal 1/${n}
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variable mp equal 1/1
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variable zeta equal 0.05
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variable kappa equal 0.1*${rho0}/${mp}
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variable kappa equal 0.1*1/${mp}
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variable kappa equal 0.1*1/1
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variable dt_max equal 0.1*${cut}/${cs}/3
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variable dt_max equal 0.1*3/${cs}/3
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variable dt_max equal 0.1*3/1/3
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variable eta equal 0.05
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variable Cv equal 1.0
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variable L equal 0.1
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variable Tf equal 1.0
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mass * ${mp}
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mass * 1
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timestep 0.1
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pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid
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pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid
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pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid
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pair_coeff * * rheo
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pair_coeff * * rheo/solid 1.0 1.0 1.0
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special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 1 1
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special bond factors coul: 0 1 1
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0 = max # of 1-2 neighbors
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101 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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create_bonds many bar bar 1 0 1.5
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Generated 0 of 3 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 = 3.3
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ghost atom cutoff = 3.3
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binsize = 1.65, bins = 73 49 1
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3 neighbor lists, perpetual/occasional/extra = 2 1 0
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(1) command create_bonds, occasional
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attributes: full, newton off
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pair build: full/bin
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stencil: full/bin/2d
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bin: standard
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(2) pair rheo, perpetual
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attributes: half, newton off
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pair build: half/bin/newtoff
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stencil: full/bin/2d
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bin: standard
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(3) pair rheo/solid, perpetual, trim from (2)
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attributes: half, newton off, cut 1.3
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pair build: trim
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stencil: none
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bin: none
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Added 6547 bonds, new total = 6547
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 1 1
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special bond factors coul: 0 1 1
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6 = max # of 1-2 neighbors
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101 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
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bond_style hybrid bpm/spring rheo/shell t/form 100
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bond_coeff 1 bpm/spring 1.0 1.0 1.0
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bond_coeff 2 rheo/shell 0.2 0.2 0.1
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# ------ Apply dynamics ------#
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# Note: surface detection is not performed on solid bodies, so cannot use surface property
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compute coord all rheo/property/atom coordination
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variable surf atom c_coord<22
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group surf dynamic all var surf every 10
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dynamic group surf defined
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fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8
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fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8
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fix 2 all rheo/viscosity * constant ${eta}
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fix 2 all rheo/viscosity * constant 0.05
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fix 3 all rheo/pressure * linear
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fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
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fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
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fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
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fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1
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fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1
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fix 5 rbar rheo/oxidation 1.5 2 1.0
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fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0
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fix 7 all gravity 5e-5 vector 0 -1 0
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fix 8 floor setforce 0.0 0.0 0.0
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fix 9 surf add/heat linear 1.1 0.05
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fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor
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fix 11 all enforce2d
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compute surf all rheo/property/atom surface
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compute rho all rheo/property/atom rho
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compute phase all rheo/property/atom phase
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compute status all rheo/property/atom status
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compute temp all rheo/property/atom temperature
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compute eng all rheo/property/atom energy
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compute nbond_shell all rheo/property/atom nbond/shell
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compute nbond_solid all nbond/atom bond/type 1
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# ------ Output & Run ------ #
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thermo 200
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thermo_style custom step time ke press atoms
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dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf c_status
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run 40000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- BPM bond style: doi:10.1039/D3SM01373A
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@Article{Clemmer2024,
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author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},
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title = {A soft departure from jamming: the compaction of deformable
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granular matter under high pressures},
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journal = {Soft Matter},
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year = 2024,
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volume = 20,
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number = 8,
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pages = {1702--1718}
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}
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- @article{PalermoInPrep,
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journal = {in prep},
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title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},
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year = {2024},
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author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},
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}
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- @article{ApplMathModel.130.310,
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title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},
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journal = {Applied Mathematical Modelling},
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volume = {130},
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pages = {310-326},
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year = {2024},
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issn = {0307-904X},
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doi = {https://doi.org/10.1016/j.apm.2024.02.027},
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author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Generated 0 of 3 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 = 3.3
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ghost atom cutoff = 3.3
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binsize = 1.65, bins = 73 49 1
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8 neighbor lists, perpetual/occasional/extra = 7 1 0
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(1) pair rheo, perpetual, half/full from (3)
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attributes: half, newton off
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pair build: halffull/newtoff
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stencil: none
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bin: none
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(2) pair rheo/solid, perpetual, trim from (4)
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attributes: half, newton off, cut 1.3
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pair build: trim
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stencil: none
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bin: none
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(3) compute RHEO/KERNEL, perpetual
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attributes: full, newton off
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pair build: full/bin
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stencil: full/bin/2d
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bin: standard
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(4) compute RHEO/GRAD, perpetual, copy from (1)
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attributes: half, newton off
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pair build: copy
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stencil: none
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bin: none
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(5) compute RHEO/VSHIFT, perpetual, copy from (1)
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attributes: half, newton off
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pair build: copy
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stencil: none
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bin: none
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(6) compute RHEO/SURFACE, perpetual, copy from (1)
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attributes: half, newton off
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pair build: copy
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stencil: none
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bin: none
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(7) fix rheo/thermal, occasional, trim from (4)
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attributes: half, newton off, cut 3
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pair build: trim
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stencil: none
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bin: none
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(8) fix rheo/oxidation, perpetual, trim from (3)
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attributes: full, newton off, cut 1.8
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pair build: trim
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes
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Step Time KinEng Press Atoms
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0 0 0 0 2701
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200 20 4.1743799e-07 1.1743617e-07 2701
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400 40 1.6697519e-06 4.6974469e-07 2701
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||||
600 60 3.7127333e-06 1.0646825e-05 2701
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||||
800 80 4.6683656e-06 0.00015182605 2701
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||||
1000 100 4.7368707e-06 0.00028128761 2701
|
||||
1200 120 3.4384322e-06 0.00045913378 2701
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||||
1400 140 1.4119866e-06 0.00055627091 2701
|
||||
1600 160 4.4114517e-07 0.00058247308 2701
|
||||
1800 180 4.8289229e-07 0.0005510948 2701
|
||||
2000 200 1.8494183e-06 0.00048386222 2701
|
||||
2200 220 3.3319816e-06 0.00037903264 2701
|
||||
2400 240 3.8128922e-06 0.00024115906 2701
|
||||
2600 260 3.1943401e-06 9.727407e-05 2701
|
||||
2800 280 1.6172816e-06 -2.632162e-05 2701
|
||||
3000 300 3.6100709e-07 -8.5761867e-05 2701
|
||||
3200 320 1.4745502e-07 -5.9204127e-05 2701
|
||||
3400 340 8.3369782e-07 8.8312464e-07 2701
|
||||
3600 360 2.0484052e-06 5.8521477e-05 2701
|
||||
3800 380 3.1639387e-06 0.0001685663 2701
|
||||
4000 400 3.1692907e-06 0.00026875988 2701
|
||||
4200 420 2.391933e-06 0.00038621787 2701
|
||||
4400 440 1.1964404e-06 0.00048901286 2701
|
||||
4600 460 4.0508824e-07 0.00051863639 2701
|
||||
4800 480 5.4908507e-07 0.00049263754 2701
|
||||
5000 500 1.3139665e-06 0.00041984264 2701
|
||||
5200 520 2.1939161e-06 0.00033095351 2701
|
||||
5400 540 2.3687031e-06 0.00022422981 2701
|
||||
5600 560 1.8280882e-06 0.00011544328 2701
|
||||
5800 580 8.8610517e-07 2.9307791e-05 2701
|
||||
6000 600 2.0989359e-07 -1.7340941e-05 2701
|
||||
6200 620 2.8658301e-07 -8.1237835e-06 2701
|
||||
6400 640 9.7636239e-07 4.3755922e-05 2701
|
||||
6600 660 1.891303e-06 0.0001185719 2701
|
||||
6800 680 2.4149904e-06 0.00020830273 2701
|
||||
7000 700 2.3174953e-06 0.00030114767 2701
|
||||
7200 720 1.7918612e-06 0.00037821537 2701
|
||||
7400 740 1.2114987e-06 0.0004233475 2701
|
||||
7600 760 9.9661553e-07 0.00042958263 2701
|
||||
7800 780 1.1552559e-06 0.00039944618 2701
|
||||
8000 800 1.5249138e-06 0.00034034478 2701
|
||||
8200 820 1.7453861e-06 0.00026826463 2701
|
||||
8400 840 1.6259021e-06 0.00019131768 2701
|
||||
8600 860 1.2612805e-06 0.0001162957 2701
|
||||
8800 880 8.6964518e-07 7.1771506e-05 2701
|
||||
9000 900 7.6892472e-07 5.6170687e-05 2701
|
||||
9200 920 1.0780045e-06 7.1925995e-05 2701
|
||||
9400 940 1.6514902e-06 0.00011635293 2701
|
||||
9600 960 2.1891377e-06 0.00017599885 2701
|
||||
9800 980 2.4551701e-06 0.00024127934 2701
|
||||
10000 1000 2.4277051e-06 0.00029918622 2701
|
||||
10200 1020 2.2655987e-06 0.00034067996 2701
|
||||
10400 1040 2.1767207e-06 0.00035598133 2701
|
||||
10600 1060 2.2796719e-06 0.00034359076 2701
|
||||
10800 1080 2.4884225e-06 0.00030749714 2701
|
||||
11000 1100 2.6387215e-06 0.00025725198 2701
|
||||
11200 1120 2.5968908e-06 0.00020170699 2701
|
||||
11400 1140 2.4108931e-06 0.00015185858 2701
|
||||
11600 1160 2.2375166e-06 0.00011800349 2701
|
||||
11800 1180 2.2407196e-06 0.00010646971 2701
|
||||
12000 1200 2.4845263e-06 0.00011817498 2701
|
||||
12200 1220 2.8733204e-06 0.00015013186 2701
|
||||
12400 1240 3.2437087e-06 0.00019211975 2701
|
||||
12600 1260 3.4732728e-06 0.00023620276 2701
|
||||
12800 1280 3.5836611e-06 0.00027352269 2701
|
||||
13000 1300 3.6592211e-06 0.00029533734 2701
|
||||
13200 1320 3.782506e-06 0.00030032559 2701
|
||||
13400 1340 3.9807086e-06 0.00028395722 2701
|
||||
13600 1360 4.2023176e-06 0.00025390325 2701
|
||||
13800 1380 4.3559781e-06 0.00021794236 2701
|
||||
14000 1400 4.4273371e-06 0.00018026034 2701
|
||||
14200 1420 4.49867e-06 0.0001526569 2701
|
||||
14400 1440 4.6591574e-06 0.00013707051 2701
|
||||
14600 1460 4.9589583e-06 0.00013803875 2701
|
||||
14800 1480 5.3859375e-06 0.00015455425 2701
|
||||
15000 1500 5.8639557e-06 0.00017954785 2701
|
||||
15200 1520 6.3075561e-06 0.0002084257 2701
|
||||
15400 1540 6.7022179e-06 0.0002347669 2701
|
||||
15600 1560 7.0789688e-06 0.00025020766 2701
|
||||
15800 1580 7.4734777e-06 0.00025394845 2701
|
||||
16000 1600 7.8884743e-06 0.00024571725 2701
|
||||
16200 1620 8.3224059e-06 0.00022706648 2701
|
||||
16400 1640 8.7337783e-06 0.00020320706 2701
|
||||
16600 1660 9.1454649e-06 0.00017824346 2701
|
||||
16800 1680 9.5948793e-06 0.00015961835 2701
|
||||
17000 1700 1.0106407e-05 0.00015135471 2701
|
||||
17200 1720 1.0707273e-05 0.00015166884 2701
|
||||
17400 1740 1.1392597e-05 0.0001645916 2701
|
||||
17600 1760 1.2118829e-05 0.00018119729 2701
|
||||
17800 1780 1.2846056e-05 0.0002003616 2701
|
||||
18000 1800 1.3555288e-05 0.00021585952 2701
|
||||
18200 1820 1.4301024e-05 0.00022290158 2701
|
||||
18400 1840 1.5089217e-05 0.00021970192 2701
|
||||
18600 1860 1.5902351e-05 0.00020911128 2701
|
||||
18800 1880 1.6753175e-05 0.00019278718 2701
|
||||
19000 1900 1.7602996e-05 0.00017584076 2701
|
||||
19200 1920 1.8479378e-05 0.00016206226 2701
|
||||
19400 1940 1.9421603e-05 0.00015575677 2701
|
||||
19600 1960 2.0477421e-05 0.00015687558 2701
|
||||
19800 1980 2.1617288e-05 0.00016424998 2701
|
||||
20000 2000 2.2814347e-05 0.00017466664 2701
|
||||
20200 2020 2.4029097e-05 0.00018647149 2701
|
||||
20400 2040 2.5255953e-05 0.00019516077 2701
|
||||
20600 2060 2.649418e-05 0.00019906384 2701
|
||||
20800 2080 2.7755897e-05 0.00019630586 2701
|
||||
21000 2100 2.9067854e-05 0.00018674721 2701
|
||||
21200 2120 3.0396477e-05 0.0001758048 2701
|
||||
21400 2140 3.1759719e-05 0.00016782801 2701
|
||||
21600 2160 3.3193597e-05 0.00016324138 2701
|
||||
21800 2180 3.4729384e-05 0.00016124274 2701
|
||||
22000 2200 3.6367594e-05 0.00016437457 2701
|
||||
22200 2220 3.8095131e-05 0.00017015573 2701
|
||||
22400 2240 3.9867003e-05 0.00017649465 2701
|
||||
22600 2260 4.169511e-05 0.00018111374 2701
|
||||
22800 2280 4.3566134e-05 0.00018104136 2701
|
||||
23000 2300 4.5461538e-05 0.00017822707 2701
|
||||
23200 2320 4.7377333e-05 0.00017285066 2701
|
||||
23400 2340 4.9354403e-05 0.00016826524 2701
|
||||
23600 2360 5.1399791e-05 0.00016517913 2701
|
||||
23800 2380 5.3510931e-05 0.00016299649 2701
|
||||
24000 2400 5.5681048e-05 0.00016256674 2701
|
||||
24200 2420 5.7902429e-05 0.00016513449 2701
|
||||
24400 2440 6.0216049e-05 0.00016895109 2701
|
||||
24600 2460 6.270982e-05 0.00016946227 2701
|
||||
24800 2480 6.5390117e-05 0.00016589426 2701
|
||||
25000 2500 6.8121899e-05 0.00016241676 2701
|
||||
25200 2520 7.0947331e-05 0.00015624292 2701
|
||||
25400 2540 7.4304148e-05 0.0001449537 2701
|
||||
25600 2560 7.7745077e-05 0.00013179658 2701
|
||||
25800 2580 8.0739829e-05 0.00013098838 2701
|
||||
26000 2600 8.3827874e-05 0.00014278841 2701
|
||||
26200 2620 8.7060677e-05 0.00015381649 2701
|
||||
26400 2640 9.0266508e-05 0.00016130999 2701
|
||||
26600 2660 9.3339049e-05 0.00016908268 2701
|
||||
26800 2680 9.6347013e-05 0.00016771087 2701
|
||||
27000 2700 9.9294711e-05 0.00016577315 2701
|
||||
27200 2720 0.00010230007 0.0001670893 2701
|
||||
27400 2740 0.00010547172 0.00016569077 2701
|
||||
27600 2760 0.00010872426 0.00016506303 2701
|
||||
27800 2780 0.00011201844 0.00016482702 2701
|
||||
28000 2800 0.00011532129 0.00016694886 2701
|
||||
28200 2820 0.00011869854 0.00016163005 2701
|
||||
28400 2840 0.00012209747 0.00015339281 2701
|
||||
28600 2860 0.00012549322 0.00014765883 2701
|
||||
28800 2880 0.00012898685 0.00014241765 2701
|
||||
29000 2900 0.00013259039 0.00014215724 2701
|
||||
29200 2920 0.00013628209 0.00014881155 2701
|
||||
29400 2940 0.00014001213 0.00015671333 2701
|
||||
29600 2960 0.00014379216 0.00016446215 2701
|
||||
29800 2980 0.00014764687 0.0001639602 2701
|
||||
30000 3000 0.00015142301 0.00015664816 2701
|
||||
30200 3020 0.00015496407 0.00015545099 2701
|
||||
30400 3040 0.00015797338 0.00015368625 2701
|
||||
30600 3060 0.00016042141 0.00015679918 2701
|
||||
30800 3080 0.00016244716 0.00016093678 2701
|
||||
31000 3100 0.00016202247 0.00016066954 2701
|
||||
31200 3120 0.0001613312 0.00015932059 2701
|
||||
31400 3140 0.00016274961 0.00015988567 2701
|
||||
31600 3160 0.00016541518 0.00015724809 2701
|
||||
31800 3180 0.00016809362 0.00015498827 2701
|
||||
32000 3200 0.00017067801 0.00014830489 2701
|
||||
32200 3220 0.00017333906 0.00014371345 2701
|
||||
32400 3240 0.0001759011 0.00014421259 2701
|
||||
32600 3260 0.00017849952 0.00014228443 2701
|
||||
32800 3280 0.00017801812 0.00014117391 2701
|
||||
33000 3300 0.00017718857 0.00014644675 2701
|
||||
33200 3320 0.00017833666 0.0001291286 2701
|
||||
33400 3340 0.000178576 0.00014878558 2701
|
||||
33600 3360 0.00017846711 0.00013905481 2701
|
||||
33800 3380 0.00017822937 0.00015535996 2701
|
||||
34000 3400 0.00017899663 0.00016094303 2701
|
||||
34200 3420 0.00017924661 0.00015017553 2701
|
||||
34400 3440 0.00018024855 0.00014723549 2701
|
||||
34600 3460 0.00018143865 0.00013903131 2701
|
||||
34800 3480 0.00018258173 0.00013722112 2701
|
||||
35000 3500 0.00018404873 0.00014675949 2701
|
||||
35200 3520 0.00018538521 0.00015108242 2701
|
||||
35400 3540 0.00018669649 0.00014564852 2701
|
||||
35600 3560 0.00018814608 0.00013762161 2701
|
||||
35800 3580 0.00018967415 0.00014602307 2701
|
||||
36000 3600 0.00019146735 0.000126909 2701
|
||||
36200 3620 0.00019414036 0.00012384379 2701
|
||||
36400 3640 0.00019613057 0.00011059573 2701
|
||||
36600 3660 0.00019897104 0.00013621801 2701
|
||||
36800 3680 0.00020169688 0.00013665462 2701
|
||||
37000 3700 0.00020447655 0.00013929258 2701
|
||||
37200 3720 0.00020711105 0.0001363895 2701
|
||||
37400 3740 0.00021077854 0.00013610672 2701
|
||||
37600 3760 0.00021303084 0.00015051235 2701
|
||||
37800 3780 0.00021619561 0.00012664801 2701
|
||||
38000 3800 0.0002194018 0.00012808247 2701
|
||||
38200 3820 0.00022242646 0.0001360174 2701
|
||||
38400 3840 0.00022531568 0.00013311221 2701
|
||||
38600 3860 0.00022821731 0.00013523939 2701
|
||||
38800 3880 0.000231228 0.00014090695 2701
|
||||
39000 3900 0.00023404038 0.00013661835 2701
|
||||
39200 3920 0.00023755044 0.00013659469 2701
|
||||
39400 3940 0.00024009059 0.00012097907 2701
|
||||
39600 3960 0.0002432098 9.7877876e-05 2701
|
||||
39800 3980 0.00024475294 0.0001164688 2701
|
||||
40000 4000 0.00024171274 0.00012432219 2701
|
||||
Loop time of 192.659 on 4 procs for 40000 steps with 2701 atoms
|
||||
|
||||
Performance: 1793840.118 tau/day, 207.620 timesteps/s, 560.783 katom-step/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 16.881 | 24.402 | 30.74 | 114.6 | 12.67
|
||||
Bond | 1.1126 | 1.8917 | 2.6935 | 43.3 | 0.98
|
||||
Neigh | 35.387 | 35.508 | 35.625 | 1.5 | 18.43
|
||||
Comm | 1.5499 | 1.6694 | 1.8006 | 7.4 | 0.87
|
||||
Output | 0.99755 | 1.0072 | 1.0165 | 0.8 | 0.52
|
||||
Modify | 120.6 | 127.43 | 135.54 | 54.8 | 66.14
|
||||
Other | | 0.7553 | | | 0.39
|
||||
|
||||
Nlocal: 675.25 ave 1373 max 7 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 103 ave 163 max 50 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 10509 ave 21592 max 126 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 20367 ave 41981 max 141 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 81468
|
||||
Ave neighs/atom = 30.162162
|
||||
Ave special neighs/atom = 1.6593854
|
||||
Neighbor list builds = 39932
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:03:12
|
||||
486
examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4
Normal file
486
examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4
Normal file
@ -0,0 +1,486 @@
|
||||
LAMMPS (27 Jun 2024)
|
||||
# ------ 2D oxidizing bar ------ #
|
||||
|
||||
dimension 2
|
||||
units lj
|
||||
atom_style hybrid rheo/thermal bond
|
||||
boundary m m p
|
||||
comm_modify vel yes
|
||||
newton off
|
||||
|
||||
region box block -60 60 0 80 -0.01 0.01 units box
|
||||
create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50
|
||||
Created orthogonal box = (-60 0 -0.01) to (60 80 0.01)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
|
||||
region lbar block -15 0 3 80 EDGE EDGE units box
|
||||
region rbar block 0 15 3 80 EDGE EDGE units box
|
||||
region bar union 2 lbar rbar
|
||||
region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box
|
||||
|
||||
lattice hex 1.0
|
||||
Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
|
||||
create_atoms 1 region bar
|
||||
Created 2255 atoms
|
||||
using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01)
|
||||
create_atoms CPU = 0.004 seconds
|
||||
create_atoms 3 region floor
|
||||
Created 446 atoms
|
||||
using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
set region rbar type 2
|
||||
Setting atom values ...
|
||||
1148 settings made for type
|
||||
group bar type 1 2
|
||||
2255 atoms in group bar
|
||||
group rbar type 2
|
||||
1148 atoms in group rbar
|
||||
group floor type 3
|
||||
446 atoms in group floor
|
||||
|
||||
set group all sph/e 0.0
|
||||
Setting atom values ...
|
||||
2701 settings made for sph/e
|
||||
set group all rheo/status 1
|
||||
Setting atom values ...
|
||||
2701 settings made for rheo/status
|
||||
|
||||
# ------ Model parameters ------#
|
||||
|
||||
variable cut equal 3.0
|
||||
variable n equal 1.0
|
||||
variable rho0 equal 1.0
|
||||
variable cs equal 1.0
|
||||
variable mp equal ${rho0}/${n}
|
||||
variable mp equal 1/${n}
|
||||
variable mp equal 1/1
|
||||
variable zeta equal 0.05
|
||||
variable kappa equal 0.1*${rho0}/${mp}
|
||||
variable kappa equal 0.1*1/${mp}
|
||||
variable kappa equal 0.1*1/1
|
||||
variable dt_max equal 0.1*${cut}/${cs}/3
|
||||
variable dt_max equal 0.1*3/${cs}/3
|
||||
variable dt_max equal 0.1*3/1/3
|
||||
variable eta equal 0.05
|
||||
variable Cv equal 1.0
|
||||
variable L equal 0.1
|
||||
variable Tf equal 1.0
|
||||
|
||||
mass * ${mp}
|
||||
mass * 1
|
||||
timestep 0.1
|
||||
|
||||
pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid
|
||||
pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid
|
||||
pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid
|
||||
pair_coeff * * rheo
|
||||
pair_coeff * * rheo/solid 1.0 1.0 1.0
|
||||
|
||||
special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
101 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
create_bonds many bar bar 1 0 1.5
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 73 49 1
|
||||
3 neighbor lists, perpetual/occasional/extra = 2 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton off
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair rheo, perpetual
|
||||
attributes: half, newton off
|
||||
pair build: half/bin/newtoff
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(3) pair rheo/solid, perpetual, trim from (2)
|
||||
attributes: half, newton off, cut 1.3
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
Added 6547 bonds, new total = 6547
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
6 = max # of 1-2 neighbors
|
||||
101 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
|
||||
|
||||
bond_style hybrid bpm/spring rheo/shell t/form 100
|
||||
bond_coeff 1 bpm/spring 1.0 1.0 1.0
|
||||
bond_coeff 2 rheo/shell 0.2 0.2 0.1
|
||||
|
||||
# ------ Apply dynamics ------#
|
||||
|
||||
# Note: surface detection is not performed on solid bodies, so cannot use surface property
|
||||
compute coord all rheo/property/atom coordination
|
||||
variable surf atom c_coord<22
|
||||
group surf dynamic all var surf every 10
|
||||
dynamic group surf defined
|
||||
|
||||
fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8
|
||||
fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8
|
||||
fix 2 all rheo/viscosity * constant ${eta}
|
||||
fix 2 all rheo/viscosity * constant 0.05
|
||||
fix 3 all rheo/pressure * linear
|
||||
fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
|
||||
fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
|
||||
fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1
|
||||
fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1
|
||||
fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1
|
||||
|
||||
fix 5 rbar rheo/oxidation 1.5 2 1.0
|
||||
fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0
|
||||
fix 7 all gravity 5e-5 vector 0 -1 0
|
||||
fix 8 floor setforce 0.0 0.0 0.0
|
||||
fix 9 surf add/heat linear 1.1 0.5
|
||||
fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor
|
||||
fix 11 all enforce2d
|
||||
|
||||
compute surf all rheo/property/atom surface
|
||||
compute rho all rheo/property/atom rho
|
||||
compute phase all rheo/property/atom phase
|
||||
compute temp all rheo/property/atom temperature
|
||||
compute eng all rheo/property/atom energy
|
||||
compute nbond_shell all rheo/property/atom nbond/shell
|
||||
compute nbond_solid all nbond/atom bond/type 1
|
||||
|
||||
# ------ Output & Run ------ #
|
||||
|
||||
thermo 200
|
||||
thermo_style custom step time ke press atoms
|
||||
|
||||
#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf
|
||||
|
||||
run 40000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- BPM bond style: doi:10.1039/D3SM01373A
|
||||
|
||||
@Article{Clemmer2024,
|
||||
author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},
|
||||
title = {A soft departure from jamming: the compaction of deformable
|
||||
granular matter under high pressures},
|
||||
journal = {Soft Matter},
|
||||
year = 2024,
|
||||
volume = 20,
|
||||
number = 8,
|
||||
pages = {1702--1718}
|
||||
}
|
||||
|
||||
- @article{PalermoInPrep,
|
||||
journal = {in prep},
|
||||
title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},
|
||||
year = {2024},
|
||||
author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},
|
||||
}
|
||||
|
||||
- @article{ApplMathModel.130.310,
|
||||
title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},
|
||||
journal = {Applied Mathematical Modelling},
|
||||
volume = {130},
|
||||
pages = {310-326},
|
||||
year = {2024},
|
||||
issn = {0307-904X},
|
||||
doi = {https://doi.org/10.1016/j.apm.2024.02.027},
|
||||
author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 73 49 1
|
||||
8 neighbor lists, perpetual/occasional/extra = 7 1 0
|
||||
(1) pair rheo, perpetual, half/full from (3)
|
||||
attributes: half, newton off
|
||||
pair build: halffull/newtoff
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair rheo/solid, perpetual, trim from (4)
|
||||
attributes: half, newton off, cut 1.3
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) compute RHEO/KERNEL, perpetual
|
||||
attributes: full, newton off
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(4) compute RHEO/GRAD, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
(5) compute RHEO/VSHIFT, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
(6) compute RHEO/SURFACE, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
(7) fix rheo/thermal, occasional, trim from (4)
|
||||
attributes: half, newton off, cut 3
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(8) fix rheo/oxidation, perpetual, trim from (3)
|
||||
attributes: full, newton off, cut 1.8
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes
|
||||
Step Time KinEng Press Atoms
|
||||
0 0 0 0 2701
|
||||
200 20 4.1737457e-07 1.298459e-07 2701
|
||||
400 40 1.6692448e-06 4.9223021e-07 2701
|
||||
600 60 3.7115752e-06 1.0476692e-05 2701
|
||||
800 80 4.678922e-06 0.00015017477 2701
|
||||
1000 100 4.7534549e-06 0.00027967322 2701
|
||||
1200 120 3.4532974e-06 0.00045908503 2701
|
||||
1400 140 1.4159611e-06 0.00055855688 2701
|
||||
1600 160 4.5151976e-07 0.00058351591 2701
|
||||
1800 180 5.1656107e-07 0.00055163637 2701
|
||||
2000 200 1.882995e-06 0.00048349046 2701
|
||||
2200 220 3.3481991e-06 0.00037790487 2701
|
||||
2400 240 3.8173347e-06 0.00023972848 2701
|
||||
2600 260 3.1832818e-06 9.5696995e-05 2701
|
||||
2800 280 1.5994934e-06 -2.7484809e-05 2701
|
||||
3000 300 3.573403e-07 -8.56391e-05 2701
|
||||
3200 320 1.6485893e-07 -5.6974248e-05 2701
|
||||
3400 340 8.5665044e-07 3.473389e-06 2701
|
||||
3600 360 2.0801421e-06 5.7938582e-05 2701
|
||||
3800 380 3.1934959e-06 0.00016746888 2701
|
||||
4000 400 3.2540476e-06 0.00026471904 2701
|
||||
4200 420 2.5603544e-06 0.00037699521 2701
|
||||
4400 440 1.4309318e-06 0.00047456272 2701
|
||||
4600 460 6.5231009e-07 0.00050551979 2701
|
||||
4800 480 6.9010626e-07 0.00048100816 2701
|
||||
5000 500 1.2663499e-06 0.00042166061 2701
|
||||
5200 520 2.0653769e-06 0.00033547376 2701
|
||||
5400 540 2.2709253e-06 0.00023015884 2701
|
||||
5600 560 1.7864994e-06 0.00013378564 2701
|
||||
5800 580 9.5638493e-07 4.4666688e-05 2701
|
||||
6000 600 3.0331342e-07 -1.884252e-06 2701
|
||||
6200 620 3.451498e-07 8.3090163e-07 2701
|
||||
6400 640 9.5098597e-07 4.7759688e-05 2701
|
||||
6600 660 1.8169765e-06 0.00011801205 2701
|
||||
6800 680 2.3723951e-06 0.00019823562 2701
|
||||
7000 700 2.3542553e-06 0.00028873701 2701
|
||||
7200 720 1.9132157e-06 0.00036386547 2701
|
||||
7400 740 1.4123115e-06 0.00040731263 2701
|
||||
7600 760 1.2422941e-06 0.00041151319 2701
|
||||
7800 780 1.4355275e-06 0.00038364583 2701
|
||||
8000 800 1.7835754e-06 0.00032724239 2701
|
||||
8200 820 1.961321e-06 0.00025932051 2701
|
||||
8400 840 1.8005786e-06 0.00018763659 2701
|
||||
8600 860 1.4274768e-06 0.00012392727 2701
|
||||
8800 880 1.075959e-06 8.1241673e-05 2701
|
||||
9000 900 1.014674e-06 7.0104531e-05 2701
|
||||
9200 920 1.3155353e-06 8.7991534e-05 2701
|
||||
9400 940 1.815649e-06 0.00012975516 2701
|
||||
9600 960 2.2699387e-06 0.0001861001 2701
|
||||
9800 980 2.4916284e-06 0.00024375475 2701
|
||||
10000 1000 2.4741893e-06 0.00029466715 2701
|
||||
10200 1020 2.3835838e-06 0.00032733587 2701
|
||||
10400 1040 2.3816351e-06 0.00033659466 2701
|
||||
10600 1060 2.5177605e-06 0.00032136429 2701
|
||||
10800 1080 2.6973866e-06 0.00028678114 2701
|
||||
11000 1100 2.8219278e-06 0.00023889501 2701
|
||||
11200 1120 2.794743e-06 0.00019226876 2701
|
||||
11400 1140 2.667182e-06 0.00015100316 2701
|
||||
11600 1160 2.5918212e-06 0.00012484649 2701
|
||||
11800 1180 2.6802845e-06 0.00011912201 2701
|
||||
12000 1200 2.9620111e-06 0.00013336302 2701
|
||||
12200 1220 3.3281225e-06 0.00016262605 2701
|
||||
12400 1240 3.6587842e-06 0.00020175308 2701
|
||||
12600 1260 3.8696418e-06 0.00023984351 2701
|
||||
12800 1280 3.9774608e-06 0.00026981166 2701
|
||||
13000 1300 4.0621923e-06 0.00028706126 2701
|
||||
13200 1320 4.2118368e-06 0.00028639136 2701
|
||||
13400 1340 4.4229032e-06 0.00026844105 2701
|
||||
13600 1360 4.6415059e-06 0.00023789752 2701
|
||||
13800 1380 4.8106868e-06 0.00020524655 2701
|
||||
14000 1400 4.9343741e-06 0.00017392428 2701
|
||||
14200 1420 5.0835921e-06 0.00015013775 2701
|
||||
14400 1440 5.3365604e-06 0.0001413941 2701
|
||||
14600 1460 5.7248817e-06 0.00014521418 2701
|
||||
14800 1480 6.2145391e-06 0.00016109563 2701
|
||||
15000 1500 6.7347576e-06 0.00018481456 2701
|
||||
15200 1520 7.221694e-06 0.00020956545 2701
|
||||
15400 1540 7.6762698e-06 0.0002293694 2701
|
||||
15600 1560 8.1313425e-06 0.00024058679 2701
|
||||
15800 1580 8.6053324e-06 0.00024015877 2701
|
||||
16000 1600 9.1091988e-06 0.00022927412 2701
|
||||
16200 1620 9.6165964e-06 0.00021035982 2701
|
||||
16400 1640 1.0093906e-05 0.00018782673 2701
|
||||
16600 1660 1.0561165e-05 0.00016863993 2701
|
||||
16800 1680 1.1066274e-05 0.00015693261 2701
|
||||
17000 1700 1.1661861e-05 0.00015221008 2701
|
||||
17200 1720 1.236148e-05 0.00015781879 2701
|
||||
17400 1740 1.3124872e-05 0.00017008789 2701
|
||||
17600 1760 1.3924606e-05 0.00018628888 2701
|
||||
17800 1780 1.4733479e-05 0.0002011741 2701
|
||||
18000 1800 1.5558838e-05 0.00021115187 2701
|
||||
18200 1820 1.6415631e-05 0.00021314897 2701
|
||||
18400 1840 1.7287377e-05 0.00020793654 2701
|
||||
18600 1860 1.8202577e-05 0.00019550685 2701
|
||||
18800 1880 1.9126239e-05 0.00018102715 2701
|
||||
19000 1900 2.0074716e-05 0.0001684831 2701
|
||||
19200 1920 2.1090982e-05 0.00015956926 2701
|
||||
19400 1940 2.2180303e-05 0.00015805759 2701
|
||||
19600 1960 2.3330404e-05 0.00016157807 2701
|
||||
19800 1980 2.4557652e-05 0.00017047221 2701
|
||||
20000 2000 2.5841568e-05 0.00018216972 2701
|
||||
20200 2020 2.7188233e-05 0.00018953358 2701
|
||||
20400 2040 2.8576958e-05 0.00019304182 2701
|
||||
20600 2060 2.999218e-05 0.00019239757 2701
|
||||
20800 2080 3.1437794e-05 0.00018759619 2701
|
||||
21000 2100 3.2938831e-05 0.00017863274 2701
|
||||
21200 2120 3.4506515e-05 0.00016911647 2701
|
||||
21400 2140 3.6126713e-05 0.00016161126 2701
|
||||
21600 2160 3.7812343e-05 0.0001583968 2701
|
||||
21800 2180 3.9564996e-05 0.00016178647 2701
|
||||
22000 2200 4.1406387e-05 0.00016872633 2701
|
||||
22200 2220 4.3340255e-05 0.00017435061 2701
|
||||
22400 2240 4.5333317e-05 0.00017910049 2701
|
||||
22600 2260 4.7311785e-05 0.0001800877 2701
|
||||
22800 2280 4.9303605e-05 0.00017728464 2701
|
||||
23000 2300 5.1334424e-05 0.00017486007 2701
|
||||
23200 2320 5.3402091e-05 0.00016867905 2701
|
||||
23400 2340 5.5505853e-05 0.00016402807 2701
|
||||
23600 2360 5.7679415e-05 0.00016343865 2701
|
||||
23800 2380 5.9920078e-05 0.00016623374 2701
|
||||
24000 2400 6.2239328e-05 0.00017028032 2701
|
||||
24200 2420 6.4624902e-05 0.00017371561 2701
|
||||
24400 2440 6.7054046e-05 0.00017565916 2701
|
||||
24600 2460 6.9522453e-05 0.00017545566 2701
|
||||
24800 2480 7.2079202e-05 0.00017437049 2701
|
||||
25000 2500 7.4716585e-05 0.00017043497 2701
|
||||
25200 2520 7.7415627e-05 0.00016579093 2701
|
||||
25400 2540 8.0169507e-05 0.00016268419 2701
|
||||
25600 2560 8.3001779e-05 0.00016233687 2701
|
||||
25800 2580 8.5921287e-05 0.00016275719 2701
|
||||
26000 2600 8.8880908e-05 0.00016425339 2701
|
||||
26200 2620 9.1881788e-05 0.00016478504 2701
|
||||
26400 2640 9.4969348e-05 0.00016371806 2701
|
||||
26600 2660 9.817611e-05 0.00016339555 2701
|
||||
26800 2680 0.00010146396 0.00015937569 2701
|
||||
27000 2700 0.00010485972 0.0001562082 2701
|
||||
27200 2720 0.00010837565 0.00015181198 2701
|
||||
27400 2740 0.00011187666 0.00015162336 2701
|
||||
27600 2760 0.00011543324 0.0001606148 2701
|
||||
27800 2780 0.00011905739 0.00016161123 2701
|
||||
28000 2800 0.00012280117 0.00016267347 2701
|
||||
28200 2820 0.00012665753 0.00016393863 2701
|
||||
28400 2840 0.00013061568 0.00016168097 2701
|
||||
28600 2860 0.00013469542 0.00015439793 2701
|
||||
28800 2880 0.00013889392 0.00014870639 2701
|
||||
29000 2900 0.00014307887 0.00015020156 2701
|
||||
29200 2920 0.00014714875 0.00015727801 2701
|
||||
29400 2940 0.0001510796 0.00016230922 2701
|
||||
29600 2960 0.0001551489 0.00016725059 2701
|
||||
29800 2980 0.00015918695 0.0001556229 2701
|
||||
30000 3000 0.00016145717 0.00015704562 2701
|
||||
30200 3020 0.00016164704 0.00015902669 2701
|
||||
30400 3040 0.00016250791 0.00017587854 2701
|
||||
30600 3060 0.0001639094 0.00016958759 2701
|
||||
30800 3080 0.00016479103 0.00016810892 2701
|
||||
31000 3100 0.00016521873 0.00016027053 2701
|
||||
31200 3120 0.00016540216 0.00015397865 2701
|
||||
31400 3140 0.00016690063 0.00015955009 2701
|
||||
31600 3160 0.00016832002 0.00015593907 2701
|
||||
31800 3180 0.00016948949 0.00015690982 2701
|
||||
32000 3200 0.0001700061 0.00016199222 2701
|
||||
32200 3220 0.00017122936 0.00016220019 2701
|
||||
32400 3240 0.00017198531 0.00015194229 2701
|
||||
32600 3260 0.00017286097 0.00014880433 2701
|
||||
32800 3280 0.00017395847 0.00014887179 2701
|
||||
33000 3300 0.00017527125 0.00015338612 2701
|
||||
33200 3320 0.00017667877 0.00014965389 2701
|
||||
33400 3340 0.00017944144 0.00014195087 2701
|
||||
33600 3360 0.0001807053 0.00014509998 2701
|
||||
33800 3380 0.00018242869 0.00014683629 2701
|
||||
34000 3400 0.00018415985 0.00014295872 2701
|
||||
34200 3420 0.00018635902 0.00013823794 2701
|
||||
34400 3440 0.00018885401 0.00013629126 2701
|
||||
34600 3460 0.00019106836 0.000138816 2701
|
||||
34800 3480 0.00019256787 0.00014358744 2701
|
||||
35000 3500 0.00019410016 0.0001420669 2701
|
||||
35200 3520 0.00019563657 0.0001340349 2701
|
||||
35400 3540 0.00019734994 0.00012994197 2701
|
||||
35600 3560 0.00019880477 0.00013331695 2701
|
||||
35800 3580 0.00020014422 0.00013848097 2701
|
||||
36000 3600 0.00020165626 0.00013796434 2701
|
||||
36200 3620 0.00020297057 0.0001346407 2701
|
||||
36400 3640 0.00020432584 0.00012838525 2701
|
||||
36600 3660 0.00020530152 0.00012848442 2701
|
||||
36800 3680 0.00020709012 0.0001296875 2701
|
||||
37000 3700 0.00020939979 0.00017016832 2701
|
||||
37200 3720 0.00021026158 0.00017388254 2701
|
||||
37400 3740 0.00021203076 0.00012169741 2701
|
||||
37600 3760 0.00021407912 0.00012467048 2701
|
||||
37800 3780 0.00021652866 0.000129545 2701
|
||||
38000 3800 0.00021927979 0.00013537464 2701
|
||||
38200 3820 0.00022175274 0.00014124275 2701
|
||||
38400 3840 0.00022431717 0.0001456533 2701
|
||||
38600 3860 0.00022586947 0.00015646735 2701
|
||||
38800 3880 0.00021974508 0.0001467496 2701
|
||||
39000 3900 0.00021270891 0.0001291023 2701
|
||||
39200 3920 0.00020709839 0.00014468038 2701
|
||||
39400 3940 0.00020138943 0.000156103 2701
|
||||
39600 3960 0.00019579027 0.00015207179 2701
|
||||
39800 3980 0.00019219602 0.0001548601 2701
|
||||
40000 4000 0.00018931715 0.00013543387 2701
|
||||
Loop time of 169.513 on 4 procs for 40000 steps with 2701 atoms
|
||||
|
||||
Performance: 2038784.562 tau/day, 235.970 timesteps/s, 637.356 katom-step/s
|
||||
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 16.279 | 22.828 | 28 | 98.9 | 13.47
|
||||
Bond | 0.88503 | 1.4645 | 2.0916 | 36.3 | 0.86
|
||||
Neigh | 29.832 | 29.954 | 30.069 | 1.5 | 17.67
|
||||
Comm | 1.2274 | 1.3406 | 1.4623 | 7.3 | 0.79
|
||||
Output | 0.0041506 | 0.0054325 | 0.0062685 | 1.1 | 0.00
|
||||
Modify | 107.8 | 113.27 | 120.23 | 47.8 | 66.82
|
||||
Other | | 0.6549 | | | 0.39
|
||||
|
||||
Nlocal: 675.25 ave 1362 max 1 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 94.75 ave 154 max 45 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 10485 ave 21200 max 18 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 20408.5 ave 41306 max 18 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 81634
|
||||
Ave neighs/atom = 30.223621
|
||||
Ave special neighs/atom = 1.7304702
|
||||
Neighbor list builds = 39994
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:02:50
|
||||
Reference in New Issue
Block a user