using 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Reading data file ... orthogonal box = (-3.1662119 2.4397298 1.5469185) to (23.75179 18.145848 19.038659) 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 = 0.000 seconds read_data CPU = 0.009 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: 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) 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) = 263.6 | 263.6 | 263.6 Mbytes Step Temp TotEng Press Volume v_qSi v_qO 0 300 -82752.034 324297.89 7395.1112 1.8719626 -0.93598128 100 895.46302 -83418.521 -2602.3738 7997.475 1.7464121 -0.87320604 200 768.36141 -83860.671 -1021.5241 8239.5239 1.8068317 -0.90341584 300 671.40906 -84282.574 -8555.6193 8264.649 1.7915835 -0.89579176 400 582.17977 -84658.633 2178.864 8127.6206 1.8377753 -0.91888766 500 507.25564 -84955.692 -1128.1217 7993.6168 1.8455979 -0.92279894 600 465.13192 -85188.252 4724.2416 7900.4931 1.8630273 -0.93151367 700 409.93055 -85375.136 435.01711 7875.8862 1.8484957 -0.92424787 800 356.95653 -85532.977 5387.4377 7840.8293 1.8654024 -0.9327012 900 321.98787 -85655.321 131.06805 7838.4595 1.867163 -0.93358152 1000 300.40602 -85748.615 -1022.2056 7831.6686 1.876175 -0.93808749 1100 281.19775 -85811.421 265.04545 7829.1217 1.8624125 -0.93120625 1200 278.87539 -85857.537 3196.794 7816.2643 1.8815106 -0.94075531 1300 271.14659 -85876.28 3579.4654 7812.9102 1.8733181 -0.93665905 1400 256.48738 -85875.966 -797.46504 7808.3424 1.8733114 -0.9366557 1500 275.88649 -85853.59 -5830.2895 7836.6481 1.8725841 -0.93629203 1600 291.09864 -85815.97 974.31114 7846.3575 1.878245 -0.93912248 1700 290.2379 -85770.479 -527.11631 7842.405 1.872694 -0.936347 1800 310.27639 -85724.483 -492.38908 7847.5659 1.8587833 -0.92939164 1900 308.77674 -85697.238 17.923694 7857.8512 1.8639728 -0.9319864 2000 326.26243 -85687.195 4267.161 7826.9659 1.8737055 -0.93685277 2100 329.16125 -85695.575 3395.1738 7828.4251 1.8700034 -0.93500169 2200 300.25538 -85720.234 -2438.5674 7849.6465 1.8579138 -0.92895688 2300 317.75761 -85760.226 -185.84285 7823.4232 1.8744251 -0.93721254 2400 287.47348 -85797.135 4544.1171 7830.4124 1.8736392 -0.93681959 2500 277.6407 -85823.586 -5977.1193 7837.7085 1.871822 -0.935911 2600 283.53843 -85839.357 2542.2358 7823.4692 1.8740972 -0.93704861 2700 274.25461 -85840.786 -3861.6988 7803.8651 1.8729296 -0.93646479 2800 291.96864 -85827.683 -591.94408 7785.527 1.8774376 -0.93871881 2900 289.5174 -85806.062 0.74355068 7818.8349 1.8767273 -0.93836365 3000 289.29835 -85775.968 -6572.7706 7866.6993 1.8694118 -0.93470592 3100 304.15831 -85749.723 -527.4447 7851.2748 1.8677765 -0.93388825 3200 298.66178 -85730.689 4332.4318 7811.7336 1.877795 -0.93889749 3300 326.86397 -85714.321 6173.691 7817.5641 1.8660223 -0.93301115 3400 310.82886 -85714.658 -3360.4054 7859.191 1.8643666 -0.9321833 3500 322.12185 -85734.385 -219.2651 7852.1318 1.8700279 -0.93501396 3600 311.82458 -85760.598 -7184.6792 7818.4471 1.8639117 -0.93195586 3700 290.69306 -85791.045 -1874.8616 7820.8604 1.8723833 -0.93619167 3800 286.10985 -85813.776 3390.4813 7847.7491 1.875609 -0.93780451 3900 282.62085 -85822.853 -1726.5985 7861.7927 1.8649707 -0.93248534 4000 295.86056 -85830.564 2907.6311 7831.1262 1.8744462 -0.9372231 4100 295.89532 -85820.948 -6023.2275 7804.8519 1.8740815 -0.93704076 4200 293.81845 -85803.481 828.84621 7814.2591 1.8768262 -0.93841312 4300 309.145 -85776.163 -2696.4789 7838.2919 1.8730557 -0.93652787 4400 303.00901 -85753.947 -5432.3345 7863.5644 1.8721342 -0.93606712 4500 316.14447 -85733.047 -7341.1265 7881.9533 1.8685334 -0.93426668 4600 296.40142 -85725.471 1112.1749 7854.0248 1.8784186 -0.93920928 4700 315.3702 -85723.472 -6249.4791 7846.7517 1.8663112 -0.93315561 4800 324.9418 -85736.53 -851.27469 7845.1414 1.8600333 -0.93001667 4900 295.8357 -85762.519 343.35332 7834.6019 1.8617353 -0.93086766 5000 299.8708 -85789.696 -6535.3306 7832.2117 1.8729577 -0.93647887 Loop time of 256.279 on 8 procs for 5000 steps with 576 atoms Performance: 0.843 ns/day, 28.475 hours/ns, 19.510 timesteps/s, 11.238 katom-step/s 806.4% CPU use with 1 MPI tasks x 8 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.7 | 151.7 | 151.7 | 0.0 | 59.19 Bond | 0.0015356 | 0.0015356 | 0.0015356 | 0.0 | 0.00 Neigh | 34.335 | 34.335 | 34.335 | 0.0 | 13.40 Comm | 0.69699 | 0.69699 | 0.69699 | 0.0 | 0.27 Output | 4.9911 | 4.9911 | 4.9911 | 0.0 | 1.95 Modify | 64.499 | 64.499 | 64.499 | 0.0 | 25.17 Other | | 0.05675 | | | 0.02 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240438 ave 240438 max 240438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240438 Ave neighs/atom = 417.42708 Ave special neighs/atom = 0 Neighbor list builds = 1000 Dangerous builds not checked System init for write_data ... Last active /omp style is pair_style reaxff/omp