LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic boundary p p p lattice diamond 5.4309 Lattice spacing in x,y,z = 5.4309 5.4309 5.4309 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (54.309 54.309 54.309) 1 by 2 by 2 MPI processor grid mass 1 28.0855 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 Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309) create_atoms CPU = 0.002 seconds pair_style sw pair_coeff * * Si.sw Si Reading sw potential file Si.sw with DATE: 2007-06-11 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt compute pe all pe/atom compute ke all ke/atom timestep 0.0001 thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025 @article{Pisarev2014, author = {Pisarev, V. V. and Starikov, S. V.}, title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.}, journal = {J.~Phys.\ Condens.\ Matter}, volume = {26}, number = {47}, pages = {475401}, year = {2014} } @article{Norman2013, author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.}, title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}, journal = {Contrib.\ Plasma Phys.}, number = {2}, volume = {53}, pages = {129--139}, year = {2013} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -34692.79996100361 -52.79390940511979 0 100 1.20337355884597 -34691.30677367127 -54.30747356568817 0.01557346850238741 200 1.709631732825883 -34689.83859944795 -55.7982356998371 0.02508386983502213 300 2.488524478071323 -34688.26307995134 -57.3977272154369 0.02664346353990833 400 3.38535890366476 -34686.51395648598 -59.17547816947624 0.02164200191836632 500 3.838163353802383 -34684.79466673204 -60.92228950760077 0.005860499116196545 600 4.675913079756001 -34683.03448988724 -62.72423959707044 0.0106700119158327 700 5.637185532827328 -34681.25888274477 -64.5491928842093 0.01568536325219336 800 6.316986413957468 -34679.29231578312 -66.57005328290739 0.02035373879569394 900 7.211479047111087 -34677.61236020172 -68.30976417874265 0.03239086895076279 1000 8.431725106300505 -34675.81097854214 -70.161139196977 0.01219385884660358 Loop time of 1.73439 on 4 procs for 1000 steps with 8000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 576.572 timesteps/s, 4.613 Matom-step/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.1392 | 1.1511 | 1.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.082304 | 0.094797 | 4.1 | 4.75 Output | 0.0024745 | 0.0025221 | 0.0025705 | 0.1 | 0.15 Modify | 0.50194 | 0.50329 | 0.50522 | 0.2 | 29.02 Other | | 0.007117 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 68000 ave 68000 max 68000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01