121 lines
4.7 KiB
Groff
121 lines
4.7 KiB
Groff
LAMMPS (28 Mar 2023 - Development)
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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 1 by 1 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 = 0.002 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) = 4.433 | 4.433 | 4.433 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -34692.79996100604 -52.79390940511979 0
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100 2.004897156140836 -34690.27961013186 -55.3499730543189 0.01301140393178352
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200 2.837118035232607 -34687.74741132015 -57.93445748841876 0.02696025968760173
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300 4.263087164947482 -34684.98084093686 -60.75945453846793 0.02175636603841567
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400 5.568003854939066 -34682.25271040963 -63.56896518300499 0.03000618483472749
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500 6.225602451570786 -34679.49948952029 -66.40897551884574 0.02768827702656703
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600 7.608847536264781 -34676.69728436362 -69.32060611557282 0.05579466731854091
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700 9.049471241531297 -34674.00093206036 -72.10055094219462 0.004335980559879032
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800 9.826796099683211 -34671.27720242751 -74.95010610862134 0.02371649678091515
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900 11.8609224958918 -34668.35091308811 -77.98544170794545 0.004658649791374908
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1000 13.88037467640968 -34665.35025858006 -81.16445160194111 0.07684078334464743
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Loop time of 2.48942 on 1 procs for 1000 steps with 8000 atoms
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Performance: 3.471 ns/day, 6.915 hours/ns, 401.700 timesteps/s, 3.214 Matom-step/s
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100.0% CPU use with 1 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 | 2.126 | 2.126 | 2.126 | 0.0 | 85.40
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.65
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Output | 0.0013116 | 0.0013116 | 0.0013116 | 0.0 | 0.05
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Modify | 0.33864 | 0.33864 | 0.33864 | 0.0 | 13.60
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Other | | 0.007318 | | | 0.29
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Nlocal: 8000 ave 8000 max 8000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6725 ave 6725 max 6725 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 272000 ave 272000 max 272000 min
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Histogram: 1 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: 0:00:02
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