122 lines
4.8 KiB
Groff
122 lines
4.8 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
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using 1 OpenMP thread(s) per MPI task
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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 = 0.002 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) = 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 1.20337355884597 -34691.30677367127 -54.30747356568817 0.01557346850238741
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200 1.709631732825883 -34689.83859944795 -55.7982356998371 0.02508386983502213
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300 2.488524478071323 -34688.26307995134 -57.3977272154369 0.02664346353990833
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400 3.38535890366476 -34686.51395648598 -59.17547816947624 0.02164200191836632
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500 3.838163353802383 -34684.79466673204 -60.92228950760077 0.005860499116196545
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600 4.675913079756001 -34683.03448988724 -62.72423959707044 0.0106700119158327
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700 5.637185532827328 -34681.25888274477 -64.5491928842093 0.01568536325219336
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800 6.316986413957468 -34679.29231578312 -66.57005328290739 0.02035373879569394
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900 7.211479047111087 -34677.61236020172 -68.30976417874265 0.03239086895076279
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1000 8.431725106300505 -34675.81097854214 -70.161139196977 0.01219385884660358
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Loop time of 1.73439 on 4 procs for 1000 steps with 8000 atoms
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Performance: 4.982 ns/day, 4.818 hours/ns, 576.572 timesteps/s, 4.613 Matom-step/s
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99.7% 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 | 1.127 | 1.1392 | 1.1511 | 1.0 | 65.68
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.068488 | 0.082304 | 0.094797 | 4.1 | 4.75
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Output | 0.0024745 | 0.0025221 | 0.0025705 | 0.1 | 0.15
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Modify | 0.50194 | 0.50329 | 0.50522 | 0.2 | 29.02
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Other | | 0.007117 | | | 0.41
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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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