LAMMPS (30 Nov 2020) # Initialization units metal boundary p p p atom_style charge processors * * 1 # domain decomposition over x and y # System and atom definition # we use different molecule ids for each layer of hBN # so that inter- and intra-layer # interactions can be specified separately read_data hBN-momolayer-5nm.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) 1 by 1 by 1 MPI processor grid reading atoms ... 880 atoms read_data CPU = 0.008 seconds mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate ######################## Potential defition ######################## pair_style tersoff shift 0.00 pair_coeff * * BNC.tersoff B N Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 #################################################################### # Neighbor update settings neighbor 2.0 bin neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes #### Simulation settings #### timestep 0.001 velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### thermo 100 thermo_style custom step etotal pe ke temp #thermo_modify lost warn thermo_modify line one format float %20.16g lost warn ###### Run molecular dynamics ###### run 10000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 23 24 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes Step TotEng PotEng KinEng Temp 0 -6517.75168416643 -6551.83758440293 34.08590023649997 299.9999999999998 100 -6517.591757868635 -6540.779491471579 23.18773360294392 204.0820407446414 200 -6517.542257518233 -6546.334231680467 28.79197416223492 253.4066047468253 300 -6517.547026665019 -6552.017766231997 34.47073956697721 303.3870837602092 400 -6517.549880169609 -6554.168239147238 36.61835897762826 322.2889117514031 500 -6517.548226470739 -6553.394824124983 35.84659765424357 315.4964141084193 600 -6517.543822188257 -6557.804430840637 40.26060865238051 354.3454188362772 700 -6517.548850551941 -6554.896250559415 37.34740000747415 328.7054155678276 800 -6517.542638411757 -6557.375983041433 39.83334462967532 350.5849429232983 900 -6517.55075885843 -6557.111484488137 39.56072562970743 348.1855431884253 1000 -6517.54273795102 -6559.298879744795 41.75614179377518 367.5080444176888 1100 -6517.549343783575 -6560.886093997487 43.33675021391144 381.4194424664666 1200 -6517.542423332176 -6558.676768888114 41.13434555593687 362.0354334537062 1300 -6517.545344075701 -6561.204696269845 43.65935219414447 384.258757062778 1400 -6517.550486308486 -6559.652130027128 42.10164371864144 370.5489081396594 1500 -6517.547348144133 -6560.675578342398 43.12823019826496 379.5841966827288 1600 -6517.543563176833 -6558.851478162317 41.30791498548372 363.5630688836865 1700 -6517.542623115538 -6561.609360337041 44.06673722150263 387.8442721103335 1800 -6517.554833588377 -6561.212435833928 43.65760224555111 384.2433552522239 1900 -6517.549071422489 -6560.38241286512 42.83334144263117 376.9887943000331 2000 -6517.545980266263 -6557.338387626354 39.79240736009128 350.2246420132446 2100 -6517.554095104669 -6559.87721259204 42.32311748737136 372.4981637015772 2200 -6517.541910494127 -6557.900141553543 40.35823105941543 355.2046222578467 2300 -6517.543741229654 -6555.791430728012 38.24768949835712 336.629127290004 2400 -6517.555255788205 -6560.723935042218 43.16867925401336 379.940200679699 2500 -6517.555074792246 -6557.544526593844 39.98945180159846 351.9588879050065 2600 -6517.549903118179 -6557.918564784741 40.3686616665621 355.2964250889964 2700 -6517.539742897031 -6557.945682615683 40.40593971865226 355.6245201532153 2800 -6517.547251676093 -6556.865915617517 39.31866394142421 346.0550873113292 2900 -6517.545299736506 -6559.862692054109 42.31739231760382 372.4477748041638 3000 -6517.55560248467 -6560.792536373287 43.23693388861683 380.5409297271634 3100 -6517.552205940511 -6558.067955972071 40.51575003156001 356.590992907162 3200 -6517.552750237322 -6559.663276613887 42.11052637656611 370.627087015937 3300 -6517.556463580721 -6559.886913646993 42.33045006627206 372.5626998779712 3400 -6517.553240930869 -6559.759847990668 42.20660705979942 371.4727212743841 3500 -6517.548452643367 -6558.30850296424 40.76005032087284 358.7411513681483 3600 -6517.554196218421 -6559.440190093303 41.88599387488308 368.6509106486549 3700 -6517.55327428666 -6559.20140683827 41.64813255160946 366.5574234153127 3800 -6517.553265790113 -6559.320999047847 41.76773325773447 367.6100642899428 3900 -6517.557526995435 -6558.935061683234 41.37753468779878 364.1758122922397 4000 -6517.555340791266 -6559.073176508879 41.51783571761353 365.4106427838033 4100 -6517.553854213419 -6558.263385298808 40.70953108538969 358.2965167673373 4200 -6517.553680788039 -6558.14054442872 40.58686364068086 357.2168846274402 4300 -6517.558042018571 -6556.578721922002 39.02067990343117 343.4324424412317 4400 -6517.563739283292 -6558.500306214708 40.93656693141579 360.2947258020188 4500 -6517.547020963956 -6555.377454255585 37.83043329162872 332.9567330991509 4600 -6517.548172986324 -6558.772744519205 41.22457153288104 362.8295387258405 4700 -6517.558584079818 -6557.969788651196 40.41120457137863 355.6708576654109 4800 -6517.559372552759 -6557.310265979464 39.75089342670537 349.8592657160261 4900 -6517.55923597315 -6558.176827172919 40.61759119976872 357.4873268825193 5000 -6517.56212653515 -6557.374748952199 39.81262241704939 350.4025606554209 5100 -6517.555552632631 -6557.497202980329 39.94165034769875 351.5381732966079 5200 -6517.561569541295 -6558.157238110723 40.59566856942829 357.2943793864433 5300 -6517.564502194116 -6558.421999422868 40.85749722875147 359.5988101701971 5400 -6517.556534594537 -6557.267621790594 39.71108719605641 349.5089194111953 5500 -6517.563877256539 -6557.142752156087 39.57887489954838 348.345280232614 5600 -6517.56686938866 -6557.809180900105 40.24231151144559 354.1843803352434 5700 -6517.558039039658 -6559.133111388302 41.57507234864435 365.9143991519822 5800 -6517.555738279771 -6557.908663173967 40.35292489419648 355.1579211422933 5900 -6517.561084510689 -6557.042738405876 39.4816538951864 347.4896096736371 6000 -6517.55801940098 -6557.892645435926 40.33462603494598 354.9968675178603 6100 -6517.564254724593 -6558.224594979722 40.66034025512962 357.8635738503061 6200 -6517.560641752437 -6558.21020654546 40.64956479302306 357.7687358495627 6300 -6517.566017136221 -6559.578738119577 42.01272098335624 369.7662730794008 6400 -6517.556093448701 -6556.104820300268 38.54872685156678 339.2786452823787 6500 -6517.560982934479 -6557.084136152714 39.52315321823437 347.8548573809885 6600 -6517.564245932257 -6558.046609845879 40.48236391362233 356.2971518963097 6700 -6517.566290721775 -6557.727671715245 40.16138099347028 353.472087122386 6800 -6517.570284071772 -6557.990328296512 40.42004422474062 355.748658045926 6900 -6517.565184634684 -6556.035668256965 38.47048362228119 338.5900036850376 7000 -6517.559098587035 -6555.986507687455 38.42740910041999 338.2108921911735 7100 -6517.558005558503 -6556.912239013785 39.35423345528209 346.3681450297208 7200 -6517.571145809251 -6556.350273356944 38.77912754769311 341.3064693491723 7300 -6517.561021218117 -6556.99807608988 39.43705487176288 347.0970805946272 7400 -6517.564526723936 -6556.561549105003 38.99702238106649 343.22422565188 7500 -6517.573591127068 -6559.064299272126 41.49070814505833 365.1718850655065 7600 -6517.560285401078 -6556.032090011901 38.47180461082385 338.6016300924391 7700 -6517.560367395816 -6556.511797795351 38.95143039953437 342.8229572574783 7800 -6517.573020066369 -6556.924913541821 39.35189347545233 346.347550181292 7900 -6517.566299833051 -6556.577995911533 39.01169607848268 343.3533731643211 8000 -6517.570136763681 -6557.582657078253 40.01252031457137 352.1619206500376 8100 -6517.575674117457 -6558.320029386858 40.74435526940069 358.6030146192588 8200 -6517.571493793849 -6558.305152064342 40.73365827049295 358.5088671961291 8300 -6517.5784508572 -6559.057530922976 41.47908006577681 365.0695429310681 8400 -6517.571529794804 -6556.983706108324 39.41217631352003 346.8781171105746 8500 -6517.573679430778 -6558.010837981697 40.4371585509185 355.8992862475501 8600 -6517.569221385932 -6557.925020755149 40.35579936921761 355.1832202395844 8700 -6517.577852436772 -6557.081904802895 39.50405236612336 347.6867451822922 8800 -6517.580643488045 -6557.09464429535 39.514000807305 347.7743043294406 8900 -6517.578100930365 -6556.390740011451 38.81263908108628 341.601414178213 9000 -6517.580194960002 -6559.786353631432 42.20615867143003 371.4687748769035 9100 -6517.564119644257 -6558.263714946205 40.69959530194826 358.209069024671 9200 -6517.569716055186 -6557.301587884572 39.73187182938527 349.6918510619774 9300 -6517.57904099131 -6558.208366761209 40.62932576989919 357.5906062741362 9400 -6517.579849744588 -6556.949796893357 39.3699471487698 346.5064458524541 9500 -6517.573257994172 -6556.659853832866 39.0865958386938 344.0125879102258 9600 -6517.571031994579 -6556.369911317095 38.79887932251565 341.4803105094658 9700 -6517.574140115361 -6556.924661161591 39.35052104622968 346.3354710293865 9800 -6517.580185525737 -6557.018312552581 39.43812702684369 347.1065169457875 9900 -6517.573201214946 -6558.960816834054 41.3876156191084 364.2645375238429 10000 -6517.575226749958 -6558.46352748641 40.88830073645191 359.8699208712792 Loop time of 15.95 on 1 procs for 10000 steps with 880 atoms Performance: 54.169 ns/day, 0.443 hours/ns, 626.959 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.508 | 15.508 | 15.508 | 0.0 | 97.23 Neigh | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.78 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.69 Output | 0.0090941 | 0.0090941 | 0.0090941 | 0.0 | 0.06 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.75 Other | | 0.07801 | | | 0.49 Nlocal: 880.000 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1569.00 ave 1569 max 1569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15844.0 ave 15844 max 15844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15844 Ave neighs/atom = 18.004545 Neighbor list builds = 140 Dangerous builds = 0 Total wall time: 0:00:15