122 lines
4.8 KiB
Groff
122 lines
4.8 KiB
Groff
LAMMPS (28 Mar 2023 - Development)
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WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531)
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.4309
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Lattice spacing in x,y,z = 5.4309 5.4309 5.4309
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (54.309 54.309 54.309)
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1 by 2 by 2 MPI processor grid
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mass 1 28.0855
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create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
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Created 8000 atoms
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using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
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create_atoms CPU = 0.001 seconds
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pair_style sw
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pair_coeff * * Si.sw Si
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Reading sw potential file Si.sw with DATE: 2007-06-11
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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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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- fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025
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@article{Pisarev2014,
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author = {Pisarev, V. V. and Starikov, S. V.},
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title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},
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journal = {J.~Phys.\ Condens.\ Matter},
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volume = {26},
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number = {47},
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pages = {475401},
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year = {2014}
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}
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@article{Norman2013,
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author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},
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title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},
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journal = {Contrib.\ Plasma Phys.},
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number = {2},
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volume = {53},
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pages = {129--139},
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year = {2013}
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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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Neighbor list info ...
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update: every = 5 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 = 5.77118
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ghost atom cutoff = 5.77118
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binsize = 2.88559, bins = 19 19 19
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -34692.79996100361 -52.79390940511979 0
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100 1.852689977101411 -34690.49204900486 -55.14271612882064 0.02726188676577098
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200 2.735750477179192 -34688.11139028054 -57.57110998717798 0.03387986355513584
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300 3.931848271449558 -34685.54667417785 -60.18684521127231 0.02261256315262403
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400 5.462009198576365 -34682.74455105668 -63.05420336037233 0.002402241637719578
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500 6.267811692893873 -34679.96493887379 -65.93304222280051 0.02448378880218699
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600 7.21148216150661 -34677.41455784726 -68.58391420045926 0.04114045759945374
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700 8.84660534187052 -34674.40610468235 -71.68798344296859 0.02372984027434538
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800 10.1748456457686 -34671.08749605772 -75.11943618276216 0.007538225788030307
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900 11.27479036162859 -34668.4118066423 -77.92921692176756 0.02537529314475071
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1000 13.26881394868076 -34665.56617589539 -80.91544540266317 0.03112665440209921
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Loop time of 0.995347 on 4 procs for 1000 steps with 8000 atoms
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Performance: 8.680 ns/day, 2.765 hours/ns, 1004.675 timesteps/s, 8.037 Matom-step/s
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97.9% CPU use with 4 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 | 0.65351 | 0.6616 | 0.66783 | 0.8 | 66.47
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.041606 | 0.048314 | 0.056589 | 2.9 | 4.85
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Output | 0.0014609 | 0.0014742 | 0.0014968 | 0.0 | 0.15
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Modify | 0.27934 | 0.28016 | 0.28089 | 0.1 | 28.15
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Other | | 0.003798 | | | 0.38
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Nlocal: 2000 ave 2000 max 2000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3165 ave 3165 max 3165 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 68000 ave 68000 max 68000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 272000
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Ave neighs/atom = 34
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:01
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