using 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Reading data file ... orthogonal box = (-3.5006045 2.3124413 1.3986991) to (24.086182 18.273136 19.186879) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 576 atoms reading velocities ... 576 velocities Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.018 seconds WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:249) WARNING: Van der Waals parameters for element AL indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:249) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 192 atoms in group grpSi 384 atoms in group grpO WARNING: Detected non-ASCII characters in input. Will try to continue by replacing with ASCII equivalents where known. (src/input.cpp:478) WARNING: Resetting reneighboring criteria to 'delay 0 every 5 check no' due to fix reaxff/species averaging of bond data (src/REAXFF/fix_reaxff_species.cpp:126) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - pair reaxff command: doi:10.1016/j.parco.2011.08.005 - pair reaxff/omp and fix qeq/reaxff/omp command: doi:10.1177/1094342017746221 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Last active /omp style is pair_style reaxff/omp Neighbor list info ... update: every = 5 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 3 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff/omp, perpetual attributes: half, newton off, ghost, omp pair build: half/bin/newtoff/ghost/omp stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reaxff/omp, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 Per MPI rank memory allocation (min/avg/max) = 256.1 | 256.1 | 256.1 Mbytes Step Temp TotEng Press Volume v_qSi v_qO 0 299.8708 -85789.696 -6535.0847 7832.2117 1.8729568 -0.93647841 200 291.68236 -85793.362 4230.1822 7832.2117 1.8780555 -0.93902775 400 305.73067 -85785.789 -195.67023 7832.2117 1.879029 -0.9395145 600 299.82371 -85755.424 1118.9502 7832.2117 1.871928 -0.935964 800 310.87236 -85745.248 4500.9307 7832.2117 1.8743228 -0.93716139 1000 294.69555 -85776.234 1980.3025 7832.2117 1.8740716 -0.93703581 1200 302.48955 -85797.192 -7799.7377 7832.2117 1.8584454 -0.92922268 1400 289.42517 -85797.756 -6051.962 7832.2117 1.871325 -0.93566251 1600 291.86728 -85777.529 -3453.9438 7832.2117 1.868086 -0.93404299 1800 313.97752 -85762.231 -1423.6683 7832.2117 1.8803171 -0.94015854 2000 309.4486 -85760.602 251.64421 7832.2117 1.8722728 -0.9361364 2200 294.95337 -85773.55 -463.8035 7832.2117 1.8826446 -0.94132228 2400 299.06675 -85775.275 -776.81466 7832.2117 1.8706697 -0.93533487 2600 296.40549 -85783.161 -17.102007 7832.2117 1.8746907 -0.93734537 2800 296.56876 -85782.163 5164.5887 7832.2117 1.8725967 -0.93629833 3000 301.6207 -85779.13 -2291.4718 7832.2117 1.8785748 -0.93928742 3200 301.41391 -85763.434 320.808 7832.2117 1.8742376 -0.93711878 3400 309.3094 -85748.712 5216.5099 7832.2117 1.8802193 -0.94010963 3600 317.18185 -85756.424 2360.4701 7832.2117 1.8604699 -0.93023495 3800 293.02934 -85801.907 -1158.0516 7832.2117 1.8645695 -0.93228475 4000 287.30496 -85807.603 -798.97123 7832.2117 1.8605192 -0.93025961 4200 301.76947 -85787.53 -2622.983 7832.2117 1.8747058 -0.9373529 4400 301.0244 -85772.041 5909.8637 7832.2117 1.886843 -0.94342149 4600 298.15556 -85767.93 8504.6482 7832.2117 1.8718297 -0.93591485 4800 306.8329 -85771.316 613.24406 7832.2117 1.8751475 -0.93757376 5000 298.05416 -85778.176 2202.7941 7832.2117 1.8724956 -0.9362478 Loop time of 250.485 on 8 procs for 5000 steps with 576 atoms Performance: 0.862 ns/day, 27.832 hours/ns, 19.961 timesteps/s, 11.498 katom-step/s 806.8% CPU use with 1 MPI tasks x 8 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.69 | 144.69 | 144.69 | 0.0 | 57.76 Bond | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.00 Neigh | 35.626 | 35.626 | 35.626 | 0.0 | 14.22 Comm | 0.6995 | 0.6995 | 0.6995 | 0.0 | 0.28 Output | 4.9172 | 4.9172 | 4.9172 | 0.0 | 1.96 Modify | 64.515 | 64.515 | 64.515 | 0.0 | 25.76 Other | | 0.03851 | | | 0.02 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240364 ave 240364 max 240364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240364 Ave neighs/atom = 417.29861 Ave special neighs/atom = 0 Neighbor list builds = 1000 Dangerous builds not checked Last active /omp style is pair_style reaxff/omp Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 0.5 Per MPI rank memory allocation (min/avg/max) = 256.8 | 256.8 | 256.8 Mbytes Step Temp TotEng Press Volume v_qSi v_qO 5000 298.05416 -85778.177 2201.5377 7832.2117 1.8725002 -0.93625011 5200 297.51978 -85786.701 -4348.099 7871.3728 1.867628 -0.93381401 5400 287.97233 -85801.453 -1458.2403 7910.5339 1.8733148 -0.93665739 5600 278.60475 -85801.762 -10955.408 7949.6949 1.8638386 -0.93191932 5800 290.66585 -85756.235 -7709.9804 7988.856 1.8576432 -0.92882161 6000 311.72315 -85709.974 -10591.763 8028.017 1.8562281 -0.92811404 6200 299.31678 -85679.172 -13076.702 8067.1781 1.8482346 -0.92411729 6400 312.16721 -85650.53 -19682.116 8106.3391 1.8424237 -0.92121184 6600 279.44821 -85648.1 -19964.937 8145.5002 1.8324294 -0.91621468 6800 291.92242 -85653.782 -25259.311 8184.6613 1.8353957 -0.91769786 7000 283.99821 -85631.373 -24111.216 8223.8223 1.8275985 -0.91379924 7200 305.71639 -85550.954 -26939.18 8262.9834 1.8156073 -0.90780367 7400 288.04149 -85510.372 -23973.652 8302.1444 1.8185987 -0.90929935 7600 299.04405 -85473.153 -25662.949 8341.3055 1.81893 -0.90946499 7800 286.74402 -85443.313 -35225.629 8380.4666 1.7890711 -0.89453553 8000 299.85157 -85429.068 -35821.94 8419.6276 1.7874495 -0.89372476 8200 284.03568 -85408.032 -34425.515 8458.7887 1.7861233 -0.89306163 8400 301.67059 -85330.342 -35692.194 8497.9497 1.77728 -0.88864 8600 297.85588 -85252.177 -38609.244 8537.1108 1.7753808 -0.88769041 8800 304.01877 -85197.056 -39291.579 8576.2718 1.7661395 -0.88306974 9000 292.55638 -85153.215 -38805.172 8615.4329 1.7587692 -0.87938458 9200 301.43137 -85124.981 -43849.691 8654.594 1.7573088 -0.87865441 9400 280.17872 -85084.269 -43676.335 8693.755 1.7399071 -0.86995355 9600 293.83478 -85006.174 -47930.728 8732.9161 1.7458099 -0.87290496 9800 306.85361 -84901.284 -48375.789 8772.0771 1.7266971 -0.86334856 10000 302.82892 -84835.471 -51596.893 8811.2382 1.7197767 -0.85988833 10200 298.04707 -84780.169 -55049.782 8850.3993 1.7164495 -0.85822473 10400 288.89316 -84743.148 -55148.975 8889.5603 1.7202516 -0.86012581 10600 298.01177 -84692.445 -57236.962 8928.7214 1.7109421 -0.85547106 10800 296.05069 -84588.63 -64070.034 8967.8824 1.7032622 -0.85163109 11000 291.7684 -84472.535 -62292.557 9007.0435 1.691851 -0.8459255 11200 295.51399 -84385.199 -67700.35 9046.2046 1.6814501 -0.84072503 11400 302.71261 -84305.116 -69673.584 9085.3656 1.6735424 -0.83677121 11600 297.14121 -84250.197 -70286.929 9124.5267 1.6781073 -0.83905367 11800 286.20513 -84185.691 -66935.574 9163.6877 1.6749489 -0.83747446 12000 289.98498 -84075.882 -78694.995 9202.8488 1.6588502 -0.82942511 12200 301.90649 -83934.384 -82704.894 9242.0098 1.6541882 -0.8270941 12400 302.15559 -83837.818 -82504.323 9281.1709 1.6489106 -0.82445532 12600 303.7652 -83757.913 -85467.9 9320.332 1.6405842 -0.8202921 12800 290.69766 -83689.262 -87971.495 9359.493 1.6386668 -0.81933341 13000 287.91022 -83587.814 -88764.705 9398.6541 1.6346641 -0.81733207 13200 302.52767 -83430.501 -88237.568 9437.8151 1.6188767 -0.80943837 13400 295.97324 -83300.061 -95116.257 9476.9762 1.6079217 -0.80396087 13600 310.37161 -83205.006 -97999.785 9516.1373 1.6056332 -0.80281661 13800 292.86532 -83123.255 -98005.001 9555.2983 1.6039324 -0.80196619 14000 291.62079 -83010.851 -106735.2 9594.4594 1.5928181 -0.79640905 14200 304.294 -82862.144 -105755.64 9633.6204 1.5840149 -0.79200747 14400 314.96844 -82696.745 -100888.93 9672.7815 1.5823146 -0.79115732 14600 300.35153 -82575.986 -115711.75 9711.9425 1.5649198 -0.78245988 14800 300.11031 -82472.627 -113406.97 9751.1036 1.5681263 -0.78406315 15000 294.44163 -82365.46 -114009.62 9790.2647 1.564356 -0.78217799 15200 291.92523 -82239.687 -120749.57 9829.4257 1.5507465 -0.77537325 15400 312.45459 -82088.18 -120693.81 9868.5868 1.5476033 -0.77380163 15600 315.20099 -81899.873 -125505.36 9907.7478 1.5399251 -0.76996256 15800 306.65137 -81770.398 -127127.16 9946.9089 1.5303075 -0.76515374 16000 301.16978 -81662.392 -125796.93 9986.07 1.5306618 -0.76533088 16200 291.76478 -81533.195 -128160.77 10025.231 1.5263414 -0.76317072 16400 299.16318 -81384.17 -130941.53 10064.392 1.5200082 -0.7600041 16600 308.89937 -81248.419 -134378.36 10103.553 1.5189016 -0.75945078 16800 287.50079 -81150.002 -134037.23 10142.714 1.5115976 -0.7557988 17000 297.41589 -80996.694 -140225.28 10181.875 1.5051661 -0.75258306 17200 359.96005 -80881.891 -130061.54 10221.036 1.5073745 -0.75368726 17400 308.92238 -80799.109 -136114.19 10260.197 1.4971713 -0.74858567 17600 295.32222 -80702.358 -144254.66 10299.358 1.4928848 -0.74644239 17800 310.66897 -80592.231 -145776.35 10338.519 1.4867391 -0.74336953 18000 367.07475 -80506.752 -137865.65 10377.681 1.4873023 -0.74365114 18200 392.06066 -80503.219 -137210.99 10416.842 1.4933887 -0.74669435 18400 403.0405 -80508.933 -132372.67 10456.003 1.4967407 -0.74837034 18600 359.1409 -80544.823 -134018.04 10495.164 1.4995431 -0.74977153 18800 319.81266 -80516.551 -135041.28 10534.325 1.4858172 -0.74290858 19000 291.73395 -80447.852 -138668.5 10573.486 1.486072 -0.74303602 19200 271.40873 -80328.924 -142358.03 10612.647 1.4795309 -0.73976546 19400 296.72335 -80150.391 -142531.66 10651.808 1.4738696 -0.73693482 19600 306.53632 -79931.563 -149817.99 10690.969 1.462798 -0.73139902 19800 387.94908 -79743.262 -140722.3 10730.13 1.4699033 -0.73495167 20000 465.37197 -79759.87 -128176.35 10769.291 1.481609 -0.74080452 20200 582.55624 -80080.303 -112032.45 10808.452 1.5045117 -0.75225584 20400 840.4187 -80781.353 -74895.461 10847.613 1.5688467 -0.78442336 20600 833.20311 -81966.148 -31439.181 10886.774 1.6637994 -0.83189971 20800 796.42775 -83158.463 -13192.519 10925.935 1.7619349 -0.88096745 21000 455.17301 -84047.84 9520.0677 10965.096 1.8164102 -0.90820509 21200 339.92859 -84440.9 10498.507 11004.257 1.8446893 -0.92234466 21400 301.16484 -84679.753 13046.482 11043.419 1.8472344 -0.92361718 21600 293.44453 -84795.362 8134.6155 11082.58 1.8469164 -0.9234582 21800 264.75999 -84838.697 2124.5319 11121.741 1.827006 -0.91350298 22000 260.69687 -84779.895 -8717.6927 11160.902 1.8078564 -0.90392818 22200 309.95833 -84654.977 -9631.7542 11200.063 1.8052849 -0.90264243 22400 322.27452 -84559.421 -6579.9843 11239.224 1.8057846 -0.90289229 22600 337.46753 -84555.804 -801.61946 11278.385 1.8235048 -0.91175242 22800 302.99061 -84675.905 3641.1485 11317.546 1.8313589 -0.91567946 23000 284.79552 -84788.408 3250.8007 11356.707 1.8323418 -0.91617091 23200 265.98295 -84825.061 4158.7738 11395.868 1.8459356 -0.92296781 23400 296.87939 -84754.155 2985.0852 11435.029 1.839017 -0.9195085 23600 307.02689 -84654.997 1709.9822 11474.19 1.8248641 -0.91243206 23800 312.75997 -84608.089 -210.57762 11513.351 1.824592 -0.91229598 24000 306.10883 -84643.033 -1980.559 11552.512 1.8136926 -0.90684632 24200 301.92629 -84704.617 -7702.522 11591.673 1.816089 -0.90804451 24400 281.74889 -84744.746 -5057.6679 11630.834 1.8185006 -0.9092503 24600 285.03338 -84739.669 577.96144 11669.995 1.8340628 -0.91703142 24800 292.125 -84719.226 3377.7907 11709.157 1.8483609 -0.92418044 25000 297.47839 -84683.941 4687.6444 11748.318 1.8283718 -0.9141859 25200 320.55831 -84669.888 5556.0521 11787.479 1.8243194 -0.9121597 25400 308.83385 -84712.05 -1394.7651 11826.64 1.8285795 -0.91428975 25600 289.1392 -84756.302 -1707.7435 11865.801 1.8306758 -0.91533791 25800 287.83846 -84764.03 -4912.1531 11904.962 1.8260051 -0.91300254 26000 289.77853 -84740.915 -2740.387 11944.123 1.8222296 -0.91111482 26200 309.05071 -84697.339 -5836.8772 11983.284 1.8171572 -0.90857859 26400 300.64648 -84692.202 -1253.899 12022.445 1.831105 -0.91555249 26600 306.23775 -84721.315 4120.7713 12061.606 1.8315302 -0.91576508 26800 288.10503 -84749.71 -2883.3789 12100.767 1.8203245 -0.91016223 27000 296.09339 -84754.952 -1878.4732 12139.928 1.824949 -0.91247452 27200 308.30986 -84736.893 -1305.5031 12179.089 1.8267505 -0.91337524 27400 304.39767 -84709.749 205.44711 12218.25 1.8160254 -0.90801269 27600 318.98523 -84699.247 948.05729 12257.411 1.8270057 -0.91350283 27800 300.82935 -84703.802 -1319.5808 12296.572 1.8225155 -0.91125774 28000 305.76354 -84733.623 -1163.3619 12335.733 1.8227045 -0.91135223 28200 292.953 -84770.99 2064.1521 12374.895 1.8346472 -0.9173236 28400 294.59313 -84765.445 -3093.4288 12414.056 1.8133177 -0.90665885 28600 291.79733 -84737.757 -356.00688 12453.217 1.8210258 -0.91051292 28800 314.56854 -84698.15 1695.4801 12492.378 1.8277801 -0.91389005 29000 317.7771 -84685.136 1592.1112 12531.539 1.8170926 -0.90854632 29200 312.07316 -84707.744 2523.6205 12570.7 1.8192753 -0.90963763 29400 299.90332 -84746.382 2603.5593 12609.861 1.8256087 -0.91280437 29600 294.61664 -84756.189 -3952.6375 12649.022 1.812305 -0.90615251 29800 298.30899 -84747.696 -1979.7983 12688.183 1.8146582 -0.90732912 30000 295.17658 -84729.813 1587.6111 12727.344 1.8327097 -0.91635486 Loop time of 1008.96 on 8 procs for 25000 steps with 576 atoms Performance: 1.070 ns/day, 22.421 hours/ns, 24.778 timesteps/s, 14.272 katom-step/s 805.8% CPU use with 1 MPI tasks x 8 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.42 | 604.42 | 604.42 | 0.0 | 59.90 Bond | 0.0072013 | 0.0072013 | 0.0072013 | 0.0 | 0.00 Neigh | 125.16 | 125.16 | 125.16 | 0.0 | 12.40 Comm | 2.9952 | 2.9952 | 2.9952 | 0.0 | 0.30 Output | 25.323 | 25.323 | 25.323 | 0.0 | 2.51 Modify | 250.79 | 250.79 | 250.79 | 0.0 | 24.86 Other | | 0.2731 | | | 0.03 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191651 ave 191651 max 191651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191651 Ave neighs/atom = 332.72743 Ave special neighs/atom = 0 Neighbor list builds = 5000 Dangerous builds not checked System init for write_data ... Last active /omp style is pair_style reaxff/omp