123 lines
4.7 KiB
Groff
123 lines
4.7 KiB
Groff
LAMMPS (24 Mar 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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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 = 0.000 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:
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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 UO2.}},
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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.~Plasm.~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 -55.14271612882062 0.027261886765771
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200 2.735750477179192 -34688.11139028054 -57.57110998717796 0.03387986355513582
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300 3.931848271449558 -34685.54667417785 -60.18684521127226 0.02261256315262404
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400 5.462009198576365 -34682.74455105668 -63.05420336037231 0.002402241637719583
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500 6.267811692893873 -34679.96493887379 -65.93304222280049 0.02448378880218699
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600 7.21148216150661 -34677.41455784726 -68.58391420045932 0.04114045759945373
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700 8.84660534187052 -34674.40610468235 -71.68798344296847 0.0237298402743454
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800 10.1748456457686 -34671.08749605772 -75.11943618276236 0.007538225788030298
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900 11.27479036162859 -34668.4118066423 -77.92921692176769 0.02537529314475071
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1000 13.26881394868076 -34665.56617589539 -80.91544540266329 0.03112665440209921
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Loop time of 1.60214 on 4 procs for 1000 steps with 8000 atoms
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Performance: 5.393 ns/day, 4.450 hours/ns, 624.165 timesteps/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 | 1.0424 | 1.0558 | 1.0696 | 1.0 | 65.90
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.05072 | 0.063773 | 0.079458 | 4.9 | 3.98
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Output | 0.0024362 | 0.0024703 | 0.0025297 | 0.1 | 0.15
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Modify | 0.47018 | 0.47332 | 0.48004 | 0.6 | 29.54
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Other | | 0.006786 | | | 0.42
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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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