LAMMPS (27 Jun 2024) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task variable sname index ch4_ionized units electron newton on boundary f f f atom_style electron read_data data.${sname} read_data data.ch4_ionized Reading data file ... orthogonal box = (-5000 -5000 -5000) to (5000 5000 5000) 1 by 1 by 1 MPI processor grid reading atoms ... 14 atoms read_data CPU = 0.000 seconds pair_style eff/cut 5000.0 pair_coeff * * comm_modify vel yes # minimize min_style cg min_modify line quadratic minimize 0 1.0e-6 10000 100000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - EFF package: doi:10.1002/jcc.21637 @Article{Jaramillo-Botero11, author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, journal = {J.~Comp.\ Chem.}, year = 2011, volume = 32, number = 3, pages = {497--512} } - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 @Article{Gissinger24, author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, title = {Type Label Framework for Bonded Force Fields in LAMMPS}, journal = {J. Phys. Chem. B}, year = 2024, volume = 128, number = 13, pages = {3282–-3297} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5002 ghost atom cutoff = 5002 binsize = 2501, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eff/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33.560773 0 -33.560773 -2.8388238 622 0 -33.804012 0 -33.804012 3.0583031e-06 Loop time of 0.00921583 on 1 procs for 622 steps with 14 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -33.5607729657427 -33.8040121870298 -33.80401218703 Force two-norm initial, final = 1.9929927 3.8799686e-07 Force max component initial, final = 1.0150646 1.7000116e-07 Final line search alpha, max atom move = 1 1.7000116e-07 Iterations, force evaluations = 622 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 86.66 Neigh | 1.854e-06 | 1.854e-06 | 1.854e-06 | 0.0 | 0.02 Comm | 9.0712e-05 | 9.0712e-05 | 9.0712e-05 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 12.33 Nlocal: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91 Ave neighs/atom = 6.5 Neighbor list builds = 1 Dangerous builds = 0 # dynamics compute effTemp all temp/eff thermo 100 thermo_style custom step etotal pe ke temp press thermo_modify temp effTemp # equilibrate timestep 0.001 fix 1 all nvt/eff temp 300.0 300.0 0.1 # the custom dump includes the radii compute 1 all property/atom spin eradius dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] dump 1 all custom 100 ch4_ionized.nvt.lammpstrj id type x y z c_1[1] c_1[2] dump 2 all xyz 100 ${sname}.nvt.xyz dump 2 all xyz 100 ch4_ionized.nvt.xyz run 1000000 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng PotEng KinEng Temp Press 622 -33.804012 -33.804012 0 0 3.0583031e-06 700 -33.804012 -33.804012 7.0604413e-16 3.7158473e-11 2.9728264e-06 800 -33.804012 -33.804012 6.2231494e-15 3.275188e-10 2.6252169e-06 900 -33.804012 -33.804012 3.435105e-14 1.8078651e-09 1.8894799e-06 1000 -33.804012 -33.804012 1.6540705e-13 8.7052257e-09 3.7672491e-08 1100 -33.804012 -33.804012 7.6713432e-13 4.0373595e-08 -3.6686641e-06 1200 -33.804012 -33.804012 3.5910417e-12 1.8899332e-07 -1.1200122e-05 1300 -33.804012 -33.804012 1.7240683e-11 9.0736177e-07 -2.7554095e-05 1400 -33.804012 -33.804012 8.5427133e-11 4.4959538e-06 -6.1232608e-05 1500 -33.804012 -33.804012 4.3700635e-10 2.2999254e-05 -0.00013310662 1600 -33.804012 -33.804012 2.3037228e-09 0.00012124288 -0.00029063418 1700 -33.804012 -33.804012 1.2483177e-08 0.0006569785 -0.00063241266 1800 -33.804012 -33.804012 6.9340461e-08 0.0036493266 -0.0013912929 1900 -33.804012 -33.804012 3.9384224e-07 0.020727566 -0.0030935022 2000 -33.80401 -33.804012 2.2820753e-06 0.12010359 -0.0069074409 2100 -33.803998 -33.804012 1.3458715e-05 0.70832015 -0.015484709 2200 -33.80393 -33.804011 8.0487289e-05 4.2359742 -0.034389205 2300 -33.803523 -33.804005 0.00048154248 25.343151 -0.073077852 2400 -33.801291 -33.80397 0.0026797922 141.03507 -0.13568815 2500 -33.794256 -33.803809 0.0095530307 502.76748 -0.21407827 2600 -33.795164 -33.803413 0.0082495844 434.16827 -0.50764907 2700 -33.799801 -33.803036 0.0032358116 170.29788 -0.76568064 2800 -33.799984 -33.802754 0.0027694985 145.75624 -0.84479154 2900 -33.796458 -33.802452 0.0059942384 315.47142 -0.7939711 3000 -33.79275 -33.80205 0.0092992961 489.41366 -0.67125294 3100 -33.796541 -33.801677 0.005135916 270.29868 -0.6403331 3200 -33.798252 -33.801443 0.0031904427 167.91016 -0.54564554 3300 -33.796537 -33.801268 0.0047309743 248.98696 -0.33134964 3400 -33.79192 -33.801021 0.0091008786 478.97112 0.062284142 3500 -33.794452 -33.800664 0.0062119301 326.92834 0.3574028 3600 -33.796659 -33.800326 0.0036661939 192.94851 0.57600367 3700 -33.796049 -33.799981 0.0039319803 206.93662 0.81361455 3800 -33.794887 -33.799567 0.0046799682 246.30255 1.0559974 3900 -33.792702 -33.799047 0.0063445337 333.90715 1.3077552 4000 -33.791049 -33.798389 0.0073406581 386.33229 1.5249114 4100 -33.792844 -33.797724 0.0048806687 256.86524 1.6049024 4200 -33.795043 -33.797278 0.0022347678 117.61384 1.5825753 4300 -33.7942 -33.797017 0.0028168558 148.24861 1.5355651 4400 -33.78957 -33.796765 0.0071953233 378.68345 1.4215752 4500 -33.789663 -33.796485 0.0068220147 359.03655 1.0960855 4600 -33.791837 -33.796232 0.0043949311 231.30131 0.72071271 4700 -33.792505 -33.796027 0.0035222151 185.37104 0.3938686 4800 -33.788342 -33.795792 0.0074492627 392.04805 0.09586807 4900 -33.785712 -33.795296 0.0095837683 504.38518 -0.41666964 5000 -33.790506 -33.794737 0.0042312773 222.68835 -0.96066665 5100 -33.790799 -33.794296 0.0034969793 184.0429 -1.2722315 5200 -33.789006 -33.793884 0.0048781777 256.73414 -1.5036915 5300 -33.787659 -33.793505 0.0058463257 307.68691 -1.706756 5400 -33.787428 -33.793263 0.005835045 307.09321 -1.8448126 5500 -33.787492 -33.793234 0.0057420306 302.19795 -1.8798082 5600 -33.787823 -33.793447 0.0056244402 296.00927 -1.8083929 5700 -33.788795 -33.793867 0.0050718497 266.92692 -1.6522419 5800 -33.789296 -33.794431 0.005134748 270.23721 -1.4106096 5900 -33.789023 -33.795094 0.0060702492 319.4718 -1.0810841 6000 -33.789512 -33.795765 0.0062534844 329.11531 -0.71197322 6100 -33.792039 -33.796287 0.0042482251 223.5803 -0.40790539 6200 -33.793361 -33.796641 0.0032798965 172.61803 -0.15124112 6300 -33.791281 -33.796933 0.0056521426 297.46722 0.16267623 6400 -33.785824 -33.797178 0.0113542 597.56142 0.64222132 6500 -33.7918 -33.797182 0.0053812552 283.21066 0.83429296 6600 -33.792836 -33.797097 0.0042611894 224.2626 0.98528515 6700 -33.791601 -33.797001 0.0053999895 284.19663 1.1108161 6800 -33.789487 -33.796904 0.0074171327 390.35708 1.1876497 6900 -33.790428 -33.796825 0.0063965735 336.64596 1.1284391 7000 -33.794184 -33.796829 0.0026455542 139.23316 0.96413871 7100 -33.793901 -33.796958 0.0030566609 160.86934 0.83341309 7200 -33.789361 -33.79726 0.0078994372 415.74033 0.66331067 7300 -33.789632 -33.797633 0.0080017515 421.12504 0.28020669 7400 -33.792427 -33.797885 0.0054578167 287.24002 -0.11753674 7500 -33.79301 -33.798048 0.0050387516 265.185 -0.43197683 7600 -33.792422 -33.798147 0.0057249225 301.29756 -0.71339323 7700 -33.790548 -33.798167 0.007618128 400.93528 -0.96829765 7800 -33.788433 -33.79806 0.0096268133 506.6506 -1.231179 7900 -33.793707 -33.797886 0.0041790327 219.93876 -1.5426903 8000 -33.794692 -33.797794 0.0031010449 163.20523 -1.6441141 8100 -33.79177 -33.797799 0.0060283568 317.26704 -1.5844331 8200 -33.788728 -33.797902 0.0091734436 482.79015 -1.4254757 8300 -33.791944 -33.798051 0.0061068204 321.39651 -1.3269979 8400 -33.792915 -33.798241 0.0053259973 280.30249 -1.1495539 8500 -33.792813 -33.798476 0.0056637299 298.07705 -0.90615802 8600 -33.792557 -33.798724 0.0061671657 324.57243 -0.62010076 8700 -33.793463 -33.79893 0.0054665474 287.69951 -0.34515407 8800 -33.795027 -33.799056 0.0040297808 212.08377 -0.12290492 8900 -33.79458 -33.799125 0.0045449618 239.19729 0.1041556 9000 -33.790542 -33.799127 0.0085848078 451.81078 0.42112982 9100 -33.791436 -33.798981 0.0075443973 397.0549 0.64624994 9200 -33.796075 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0.0069985105 368.32537 -0.75114669 10900 -33.791371 -33.799321 0.0079505405 418.42986 -0.51592369 11000 -33.796227 -33.799544 0.0033168478 174.56274 -0.39045124 11100 -33.796915 -33.799801 0.002885676 151.87055 -0.22138624 11200 -33.793764 -33.800198 0.0064344511 338.63942 0.078048374 11300 -33.791812 -33.800708 0.0088960148 468.18932 0.44394927 11400 -33.794693 -33.801062 0.0063690222 335.19596 0.67171427 11500 -33.795826 -33.801262 0.0054354536 286.06308 0.86171826 11600 -33.796139 -33.801359 0.0052196723 274.7067 1.0098282 11700 -33.795361 -33.801379 0.0060176939 316.70586 1.125714 11800 -33.792597 -33.801322 0.0087248144 459.1792 1.2302974 11900 -33.795139 -33.801194 0.0060540449 318.61898 1.1724664 12000 -33.798041 -33.801109 0.003068475 161.4911 1.0591513 12100 -33.797217 -33.801117 0.0039007885 205.29502 0.9696359 12200 -33.79109 -33.801239 0.010148697 534.11687 0.8741565 12300 -33.793613 -33.80142 0.0078072061 410.88629 0.5344998 12400 -33.796183 -33.801595 0.0054116044 284.80791 0.23291046 12500 -33.796929 -33.80178 0.0048509364 255.30046 -0.0046952936 12600 -33.796101 -33.801979 0.0058777807 309.34236 -0.20275204 12700 -33.792379 -33.802178 0.0097985318 515.68799 -0.36443142 12800 -33.796058 -33.802285 0.0062265376 327.69712 -0.65950958 12900 -33.799153 -33.802298 0.0031449774 165.51736 -0.83557018 13000 -33.79814 -33.802292 0.0041520757 218.52004 -0.8671413 13100 -33.794281 -33.802247 0.0079663992 419.26448 -0.79491247 13200 -33.794987 -33.802121 0.0071344279 375.47857 -0.75787315 13300 -33.796426 -33.801961 0.005535419 291.32416 -0.69092275 13400 -33.796702 -33.801807 0.0051052715 268.68589 -0.55871099 13500 -33.795637 -33.801663 0.006025707 317.12758 -0.35090887 13600 -33.791523 -33.801489 0.0099659971 524.50154 -0.0065645427 13700 -33.794642 -33.801246 0.0066046832 347.59859 0.24294463 13800 -33.798083 -33.801066 0.0029830842 156.99706 0.38370038 13900 -33.797072 -33.800922 0.0038507676 202.66246 0.57729011 14000 -33.793472 -33.800704 0.0072323629 380.63281 0.85326054 14100 -33.793578 -33.800332 0.0067541947 355.46724 1.054267 14200 -33.794724 -33.799868 0.0051436745 270.707 1.1714057 14300 -33.794582 -33.799338 0.0047563764 250.32385 1.2498806 14400 -33.791158 -33.798659 0.0075010275 394.77239 1.3343516 14500 -33.784519 -33.797458 0.012939292 680.98337 1.408526 14600 -33.792226 -33.796328 0.00410249 215.91039 1.159671 14700 -33.79223 -33.79556 0.0033300181 175.25588 1.0357092 14800 -33.789552 -33.79484 0.0052882585 278.31633 0.88838665 14900 -33.786661 -33.794077 0.0074161095 390.30323 0.63457953 15000 -33.787547 -33.793441 0.0058944274 310.21845 0.27089305 15100 -33.789826 -33.793074 0.0032486456 170.97332 -0.061430971 15200 -33.791445 -33.792988 0.0015426192 81.186675 -0.27465542 15300 -33.790318 -33.793114 0.0027956284 147.13143 -0.37710898 15400 -33.785813 -33.793391 0.0075776027 398.80247 -0.43949072 15500 -33.78668 -33.793458 0.0067780851 356.72457 -0.59792911 15600 -33.789254 -33.793255 0.0040017004 210.60592 -0.73013928 15700 -33.789501 -33.792944 0.0034437649 181.24227 -0.75919522 15800 -33.783191 -33.792392 0.009200227 484.19974 -0.60585287 15900 -33.783609 -33.791289 0.0076803917 404.21216 -0.531006 16000 -33.786583 -33.79028 0.0036971346 194.5769 -0.49099466 16100 -33.785991 -33.789564 0.0035727307 188.02963 -0.3518642 16200 -33.78176 -33.788997 0.0072370642 380.88023 -0.056307477 16300 -33.781635 -33.788644 0.0070090659 368.88089 0.22829621 16400 -33.783326 -33.788709 0.0053833151 283.31907 0.44795959 16500 -33.784362 -33.789203 0.0048411309 254.7844 0.62632206 16600 -33.784743 -33.790072 0.005329118 280.46673 0.76506391 16700 -33.785638 -33.791195 0.0055571248 292.46652 0.8355991 16800 -33.787583 -33.792348 0.0047651571 250.78597 0.81885662 16900 -33.789029 -33.793418 0.0043896676 231.02429 0.75172481 17000 -33.789481 -33.794445 0.0049638758 261.24436 0.65012596 17100 -33.789121 -33.795458 0.0063373657 333.5299 0.50822833 17200 -33.790058 -33.796374 0.0063156747 332.38833 0.29183643 17300 -33.792894 -33.797035 0.0041411951 217.9474 0.038231875 17400 -33.793928 -33.797523 0.0035955704 189.23166 -0.15899028 17500 -33.791007 -33.798028 0.0070205396 369.48474 -0.29970884 17600 -33.787345 -33.798623 0.011277945 593.54818 -0.51229868 17700 -33.794334 -33.798976 0.004641996 244.30411 -0.86747351 17800 -33.794725 -33.799245 0.0045192969 237.84656 -1.0017361 17900 -33.793215 -33.799572 0.0063573132 334.57972 -1.0540018 18000 -33.792271 -33.799935 0.0076637008 403.33373 -1.0689104 18100 -33.79643 -33.800215 0.0037851412 199.20861 -1.1280923 18200 -33.797891 -33.80041 0.0025191907 132.58276 -1.0906635 18300 -33.795549 -33.800638 0.005088726 267.81511 -0.91035465 18400 -33.792301 -33.800864 0.0085632338 450.67536 -0.59798343 18500 -33.794534 -33.800897 0.0063629423 334.87598 -0.36495893 18600 -33.796063 -33.800787 0.0047243748 248.63963 -0.14622179 18700 -33.795782 -33.800611 0.0048290079 254.14638 0.095395846 18800 -33.789821 -33.800345 0.010524051 553.87144 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-33.798467 0.0026330017 138.57253 -1.5012117 1000100 -33.797027 -33.798733 0.0017064923 89.811167 -1.1940922 1000200 -33.795109 -33.799018 0.003909223 205.73892 -0.7135307 1000300 -33.792801 -33.799361 0.0065602104 345.25802 0.027715471 1000400 -33.793411 -33.799848 0.006436506 338.74757 0.77324377 1000500 -33.795414 -33.799842 0.0044286043 233.07349 1.3606719 1000600 -33.796446 -33.799877 0.0034315932 180.60169 1.8125515 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 Loop time of 5.90316 on 1 procs for 1000000 steps with 14 atoms Performance: 14636220.835 fs/day, 0.000 hours/fs, 169400.704 timesteps/s, 2.372 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.956 | 4.956 | 4.956 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 1.01 Output | 0.25311 | 0.25311 | 0.25311 | 0.0 | 4.29 Modify | 0.51294 | 0.51294 | 0.51294 | 0.0 | 8.69 Other | | 0.1216 | | | 2.06 Nlocal: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91 Ave neighs/atom = 6.5 Neighbor list builds = 0 Dangerous builds = 0 fix 2 all nve/eff run 1000000 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: One or more atoms are time integrated more than once (src/modify.cpp:296) Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng PotEng KinEng Temp Press 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 1000700 -33.794022 -33.799733 0.0057107591 300.55216 2.4762679 1000800 -33.789613 -33.799137 0.0095239427 501.23661 3.0349171 1000900 -33.79341 -33.798249 0.0048390992 254.67748 2.8974838 1001000 -33.794702 -33.797861 0.0031597405 166.29432 2.3059771 1001100 -33.789984 -33.79826 0.0082760458 435.56091 1.250156 1001200 -33.786874 -33.7988 0.011926022 627.65589 -0.87616562 1001300 -33.792944 -33.798241 0.0052975147 278.80347 -2.5855383 1001400 -33.79374 -33.79754 0.0037997625 199.97811 -3.4159852 1001500 -33.791296 -33.797363 0.006066992 319.30038 -3.5287185 1001600 -33.78801 -33.797829 0.0098186014 516.74424 -2.8840861 1001700 -33.793957 -33.798176 0.0042192029 222.05288 -2.0171877 1001800 -33.795251 -33.798606 0.0033549838 176.5698 -1.1393217 1001900 -33.793709 -33.79954 0.0058315809 306.9109 -0.030615942 1002000 -33.792903 -33.800525 0.0076218449 401.1309 1.112293 1002100 -33.796487 -33.800717 0.004229973 222.61971 1.718526 1002200 -33.798641 -33.80063 0.0019890027 104.67944 1.7297274 1002300 -33.796782 -33.800808 0.0040254472 211.8557 1.3056033 1002400 -33.791129 -33.800804 0.0096752473 509.19964 0.051246917 1002500 -33.794785 -33.799627 0.0048422473 254.84316 -1.5146911 1002600 -33.795761 -33.798517 0.0027569411 145.09535 -2.5457659 1002700 -33.792593 -33.798295 0.0057020383 300.09319 -3.154082 1002800 -33.789849 -33.798974 0.0091246742 480.22346 -3.3778991 1002900 -33.793335 -33.799396 0.0060608042 318.97472 -3.1065478 1003000 -33.794911 -33.799619 0.0047087277 247.81614 -2.3102054 1003100 -33.794674 -33.799907 0.0052334684 275.43278 -1.033765 1003200 -33.792728 -33.799825 0.0070971956 373.51908 0.62622943 1003300 -33.784874 -33.798378 0.013503734 710.68949 2.8944819 1003400 -33.792211 -33.796618 0.0044069467 231.93367 4.4128945 1003500 -33.793139 -33.796755 0.0036156445 190.28815 4.8254735 1003600 -33.790595 -33.798426 0.0078316606 412.17331 4.3576019 1003700 -33.792152 -33.80008 0.0079275354 417.21912 2.947077 1003800 -33.797624 -33.800623 0.0029995179 157.86195 1.5506151 1003900 -33.796931 -33.8006 0.0036688904 193.09043 0.29818522 1004000 -33.79393 -33.799644 0.0057136751 300.70562 -1.2102854 1004100 -33.791706 -33.797291 0.0055849247 293.92961 -2.8893371 1004200 -33.790616 -33.795205 0.0045889194 241.51074 -4.0538812 1004300 -33.788196 -33.795135 0.0069387981 365.18275 -4.2316447 1004400 -33.787578 -33.796823 0.0092442661 486.51748 -3.3645882 1004500 -33.795247 -33.798531 0.0032845843 172.86474 -2.2776192 1004600 -33.795409 -33.800194 0.0047849241 251.82628 -0.8657685 1004700 -33.794159 -33.801396 0.007237276 380.89138 0.94144225 1004800 -33.795328 -33.80082 0.0054923554 289.05777 2.6541903 1004900 -33.796763 -33.799404 0.0026406684 138.97602 3.6987533 1005000 -33.794804 -33.798476 0.003672485 193.27961 4.1288259 1005100 -33.790618 -33.798125 0.0075071616 395.09522 3.9452398 1005200 -33.790997 -33.797816 0.0068190823 358.88222 2.8905916 1005300 -33.793672 -33.798102 0.0044301765 233.15624 1.4677871 1005400 -33.795492 -33.79918 0.0036876714 194.07885 0.22085938 1005500 -33.79636 -33.800095 0.0037350156 196.57054 -0.82355184 1005600 -33.795115 -33.800336 0.0052202535 274.73729 -1.6328199 1005700 -33.791283 -33.799977 0.0086941025 457.56286 -2.2058059 1005800 -33.793817 -33.799441 0.0056243034 296.00207 -2.5348983 1005900 -33.796296 -33.799041 0.0027454319 144.48963 -2.3697667 1006000 -33.794615 -33.799111 0.0044962265 236.63239 -1.6578191 1006100 -33.787815 -33.799818 0.01200324 631.71983 -0.07233911 1006200 -33.794139 -33.800309 0.0061703583 324.74046 1.155768 1006300 -33.795856 -33.799855 0.0039997845 210.50509 1.8078635 1006400 -33.794442 -33.799053 0.0046111296 242.67964 1.9648391 1006500 -33.789515 -33.798408 0.0088930897 468.03538 1.6580555 1006600 -33.791304 -33.797964 0.0066592207 350.46885 0.72698729 1006700 -33.795507 -33.797399 0.0018926401 99.607962 -0.22405671 1006800 -33.795581 -33.797644 0.0020634603 108.59808 -0.84727847 1006900 -33.793778 -33.799069 0.0052908882 278.45473 -1.4620144 1007000 -33.791939 -33.800616 0.0086774935 456.68874 -2.0693466 1007100 -33.795682 -33.800554 0.0048721422 256.4165 -2.4860539 1007200 -33.797547 -33.800113 0.0025660535 135.04911 -2.4765578 1007300 -33.795077 -33.800238 0.0051603811 271.58626 -1.9473835 1007400 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1009000 -33.795803 -33.798773 0.0029691493 156.26368 3.2852743 1009100 -33.792654 -33.797098 0.0044442627 233.89758 3.5164818 1009200 -33.79082 -33.797013 0.0061931156 325.93815 3.1380742 1009300 -33.790566 -33.79774 0.0071746272 377.59423 2.184575 1009400 -33.792825 -33.797725 0.0049003372 257.90038 0.98556426 1009500 -33.795478 -33.798018 0.0025400917 133.68276 0.0075576686 1009600 -33.795872 -33.798869 0.0029974023 157.75061 -0.56512161 1009700 -33.789652 -33.799555 0.0099024517 521.1572 -0.85374784 1009800 -33.79078 -33.798731 0.0079511343 418.46111 -1.2350103 1009900 -33.794433 -33.798166 0.0037330761 196.46847 -1.2584824 1010000 -33.794072 -33.798748 0.0046752007 246.05164 -0.83560384 1010100 -33.791085 -33.799672 0.0085868379 451.91762 -0.067340402 1010200 -33.793355 -33.800139 0.0067846559 357.07039 0.77782454 1010300 -33.798137 -33.800869 0.0027327188 143.82056 1.1663464 1010400 -33.797308 -33.801581 0.0042723806 224.85158 1.3344162 1010500 -33.793208 -33.801472 0.008264182 434.93653 1.3103625 1010600 -33.793745 -33.800062 0.006316617 332.43792 0.87425284 1010700 -33.7968 -33.799324 0.0025235678 132.81312 0.33247 1010800 -33.797967 -33.799461 0.0014937212 78.613214 -0.042059982 1010900 -33.796747 -33.799976 0.0032293724 169.95899 -0.34934755 1011000 -33.791336 -33.800939 0.0096031484 505.40514 -0.70156343 1011100 -33.795601 -33.801842 0.0062412422 328.47101 -1.1009109 1011200 -33.798056 -33.801599 0.0035437019 186.50187 -1.2479518 1011300 -33.796892 -33.800431 0.0035387067 186.23898 -1.1050002 1011400 -33.793485 -33.798918 0.0054332154 285.94528 -0.58946497 1011500 -33.792753 -33.798643 0.0058894768 309.95791 0.084705682 1011600 -33.79234 -33.798489 0.006148475 323.58875 0.74259199 1011700 -33.791377 -33.797516 0.0061394165 323.11201 1.2216653 1011800 -33.790705 -33.797119 0.0064144632 337.58748 1.3940871 1011900 -33.792729 -33.797751 0.0050222158 264.31474 1.249834 1012000 -33.793998 -33.797596 0.003597384 189.32711 0.81960754 1012100 -33.791767 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-33.791666 -33.798378 0.006712009 353.24705 1.1679022 1020100 -33.792826 -33.79673 0.0039038842 205.45794 0.73735417 1020200 -33.79635 -33.799421 0.0030709367 161.62066 0.42547692 1020300 -33.797263 -33.800396 0.003132358 164.85321 0.22860816 1020400 -33.794488 -33.798271 0.0037833962 199.11677 -0.13554159 1020500 -33.792622 -33.797334 0.0047120737 247.99224 -0.48640667 1020600 -33.793032 -33.800642 0.007609366 400.47415 -0.54146593 1020700 -33.795203 -33.801359 0.0061561155 323.99087 -0.64861617 1020800 -33.796901 -33.799567 0.00266577 140.2971 -0.5876875 1020900 -33.797157 -33.800056 0.0028986653 152.55417 -0.28543379 1021000 -33.793217 -33.802092 0.008875187 467.09318 0.23773935 1021100 -33.790415 -33.800392 0.0099769629 525.07866 0.85884636 1021200 -33.794665 -33.79724 0.0025753093 135.53623 1.0626362 1021300 -33.795748 -33.798197 0.0024496079 128.92068 1.1457252 1021400 -33.7921 -33.800113 0.0080137695 421.75754 1.185037 1021500 -33.787738 -33.797094 0.009355699 492.3821 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2000300 -33.794725 -33.80121 0.0064853884 341.32021 0.14179937 2000400 -33.793861 -33.799251 0.0053892732 283.63264 0.11053063 2000500 -33.793172 -33.79758 0.0044080243 231.99039 0.067383889 2000600 -33.79271 -33.799374 0.0066636115 350.69993 0.14018744 2000622 -33.79372 -33.796595 0.0028745738 151.28625 0.079498102 Loop time of 5.98659 on 1 procs for 1000000 steps with 14 atoms Performance: 14432247.192 fs/day, 0.000 hours/fs, 167039.898 timesteps/s, 2.339 Matom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.954 | 4.954 | 4.954 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059528 | 0.059528 | 0.059528 | 0.0 | 0.99 Output | 0.24858 | 0.24858 | 0.24858 | 0.0 | 4.15 Modify | 0.60312 | 0.60312 | 0.60312 | 0.0 | 10.07 Other | | 0.1214 | | | 2.03 Nlocal: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91 Ave neighs/atom = 6.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11