LAMMPS (11 Aug 2017) Reading data file ... triclinic box = (0 0 0) to (5.01978 4.34726 5.50866) with tilt (-2.50989 0 0) 2 by 1 by 2 MPI processor grid reading atoms ... 9 atoms Replicating atoms ... triclinic box = (0 0 0) to (30.1187 26.0836 33.052) with tilt (-15.0594 0 0) 2 by 1 by 2 MPI processor grid 1944 atoms Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 8 5 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 135.7 | 135.7 | 135.7 Mbytes Step TotEng PotEng KinEng Temp Press Volume Lx Ly Lz 0 -211054.02 -211054.02 0 0 33165.991 25965.747 30.11871 26.083568 33.051978 10 -211083.19 -211083.19 0 0 26991.061 25997.941 30.122319 26.086693 33.08503 20 -211109.42 -211109.42 0 0 21750.587 26026.523 30.123829 26.088001 33.118082 30 -211133.6 -211133.6 0 0 17360.429 26051.517 30.123262 26.08751 33.151134 40 -211156.38 -211156.38 0 0 13752.895 26073.053 30.120699 26.08529 33.184186 50 -211178.28 -211178.28 0 0 10845.922 26091.368 30.116282 26.081465 33.217238 60 -211199.61 -211199.61 0 0 8550.3369 26106.784 30.110201 26.076199 33.25029 70 -211220.56 -211220.56 0 0 6773.9389 26119.683 30.102681 26.069686 33.283342 80 -211241.21 -211241.21 0 0 5425.3476 26130.471 30.093958 26.062132 33.316394 90 -211261.56 -211261.56 0 0 4413.3124 26139.545 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-231431.32 0 0 -437.78632 24434.167 28.035088 24.279098 35.897405 2080 -231579.81 -231579.81 0 0 -391.76031 24420.28 28.029064 24.273882 35.892426 2090 -231666.48 -231666.48 0 0 336.8365 24406.227 28.023041 24.268665 35.887193 2100 -231818.94 -231818.94 0 0 366.97746 24391.745 28.017017 24.263448 35.881324 2110 -231905.25 -231905.25 0 0 -512.60018 24391.162 28.017017 24.263448 35.880466 2120 -231990.28 -231990.28 0 0 237.88563 24376.693 28.010993 24.258232 35.874606 2130 -232080.72 -232080.72 0 0 -653.46278 24375.827 28.010993 24.258232 35.873332 2140 -232165.49 -232165.49 0 0 102.2166 24361.147 28.004969 24.253015 35.867152 2150 -232269.46 -232269.46 0 0 -886.63479 24359.864 28.004969 24.253015 35.865264 2160 -232354.95 -232354.95 0 0 -133.40986 24344.961 27.998946 24.247798 35.858746 2170 -232457.75 -232457.75 0 0 449.61171 24329.714 27.992922 24.242581 35.851712 2180 -232546.4 -232546.4 0 0 -350.30682 24328.273 27.992922 24.242581 35.849589 2190 -232639.9 -232639.9 0 0 325.46226 24312.966 27.986898 24.237365 35.842457 2200 -232729.63 -232729.63 0 0 -462.50168 24311.334 27.986898 24.237365 35.840052 2210 -232831.08 -232831.08 0 0 136.15192 24295.849 27.980933 24.232198 35.832497 2220 -233011.91 -233011.91 0 0 -235.88404 24281.432 27.976185 24.228087 35.82339 2230 -233106.05 -233106.05 0 0 448.04874 24265.764 27.970161 24.22287 35.815695 2240 -233242.44 -233242.44 0 0 447.2728 24252.29 27.965534 24.218862 35.807657 2250 -233386.82 -233386.82 0 0 171.6332 24240.624 27.961822 24.215648 35.799935 2260 -233502.06 -233502.06 0 0 -751.29816 24237.973 27.961822 24.215648 35.796019 2270 -233694.65 -233694.65 0 0 -438.12702 24200.26 27.944514 24.200659 35.784609 2280 -233905.53 -233905.53 0 0 -1017.1467 24184.721 27.930405 24.18844 35.79777 2290 -234031.12 -234031.12 0 0 -868.91322 24170.179 27.924589 24.183403 35.79115 2300 -234133.4 -234133.4 0 0 -374.0755 24154.602 27.918565 24.178187 35.783521 2310 -234359.36 -234359.36 0 0 403.38063 24122.764 27.906518 24.167753 35.767217 2320 -234449.06 -234449.06 0 0 -363.64274 24120.748 27.906518 24.167753 35.764228 2330 -234649.09 -234649.09 0 0 -430.45102 24099.395 27.899302 24.161504 35.751054 2340 -234744.59 -234744.59 0 0 85.597958 24083.116 27.893278 24.156287 35.742336 2350 -234935.55 -234935.55 0 0 -1269.5171 24075.388 27.892628 24.155725 35.732531 2360 -235079.05 -235079.05 0 0 294.75128 24039.645 27.879223 24.144116 35.713802 2370 -235204.93 -235204.93 0 0 71.602574 24025.098 27.875429 24.14083 35.701906 2380 -235326.1 -235326.1 0 0 113.98539 24006.388 27.870164 24.13627 35.687583 2390 -235486.02 -235486.02 0 0 -97.697016 23981.669 27.864565 24.131421 35.665165 2400 -235630.3 -235630.3 0 0 -46.180423 23948.662 27.856498 24.124435 35.636709 2410 -235729.27 -235729.27 0 0 -177.1117 23915.318 27.850017 24.118822 35.603657 2420 -235777.4 -235777.4 0 0 -398.32966 23882.091 27.84359 24.113256 35.570605 2430 -235799.95 -235799.95 0 0 -940.15165 23847.068 27.836102 24.106772 35.537553 2440 -235812.17 -235812.17 0 0 -1966.3176 23808.812 27.826709 24.098637 35.504501 2450 -235820.59 -235820.59 0 0 -3679.8744 23767.774 27.815667 24.089074 35.471449 2460 -235828.41 -235828.41 0 0 -5990.8614 23724.611 27.803355 24.078411 35.438397 2470 -235837.14 -235837.14 0 0 -8678.9602 23679.962 27.790142 24.066969 35.405345 2480 -235847.43 -235847.43 0 0 -11359.095 23634.486 27.776413 24.055079 35.372293 2490 -235859.31 -235859.31 0 0 -13487.172 23588.885 27.762578 24.043097 35.339241 2500 -235872.39 -235872.39 0 0 -16215.356 23543.772 27.748997 24.031336 35.306189 2510 -235886.56 -235886.56 0 0 -15057.348 23498.341 27.735196 24.019384 35.273137 2520 -235898.75 -235898.75 0 0 -11377.672 23457.323 27.723971 24.009663 35.240085 2530 -235907.17 -235907.17 0 0 -6414.3189 23427.352 27.718118 24.004594 35.209925 2536 -235907.26 -235907.26 0 0 -6357.1374 23427.071 27.718091 24.004571 35.20957 Loop time of 449.302 on 4 procs for 2536 steps with 1944 atoms 99.6% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211054.018067 -235907.263685 -235907.263105 Force two-norm initial, final = 30076.6 6284.69 Force max component initial, final = 28941.9 5379.16 Final line search alpha, max atom move = 2.77014e-16 1.4901e-12 Iterations, force evaluations = 2536 2605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.73 | 372.92 | 397.9 | 108.2 | 83.00 Neigh | 0.28888 | 0.30262 | 0.31479 | 2.0 | 0.07 Comm | 0.43629 | 25.423 | 47.617 | 414.6 | 5.66 Output | 0.02095 | 0.021873 | 0.024424 | 1.0 | 0.00 Modify | 50.135 | 50.15 | 50.17 | 0.2 | 11.16 Other | | 0.4844 | | | 0.11 Nlocal: 486 ave 486 max 486 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6363 ave 6363 max 6363 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 235033 ave 235033 max 235033 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940132 Ave neighs/atom = 483.607 Neighbor list builds = 6 Dangerous builds = 0 System init for write_data ... Setting up Verlet run ... Unit style : real Current step : 2536 Time step : 0.1 Per MPI rank memory allocation (min/avg/max) = 135.6 | 135.6 | 135.6 Mbytes Step TotEng PotEng KinEng Temp Press Volume Lx Ly Lz 2536 -235849.35 -235907.26 57.917139 10 -6244.2968 23427.071 27.718091 24.004571 35.20957 3000 -244635.79 -244734.57 98.784225 17.05613 -27020.175 23427.071 27.718091 24.004571 35.20957 4000 -255023.64 -255108.17 84.537628 14.596306 21620.175 23427.071 27.718091 24.004571 35.20957 5000 -263117.63 -263197.36 79.72792 13.76586 15039.428 23427.071 27.718091 24.004571 35.20957 6000 -267821.62 -267885.39 63.77293 11.011064 22564.178 23427.071 27.718091 24.004571 35.20957 7000 -270257 -270319.82 62.817954 10.846177 10323.822 23427.071 27.718091 24.004571 35.20957 8000 -271265.89 -271323.73 57.847551 9.9879848 -6039.1787 23427.071 27.718091 24.004571 35.20957 9000 -271382.69 -271441.01 58.325376 10.070486 -9971.925 23427.071 27.718091 24.004571 35.20957 10000 -271333.14 -271392.29 59.148821 10.212663 -21229.948 23427.071 27.718091 24.004571 35.20957 11000 -271353.65 -271410.09 56.442599 9.7454051 -1711.0442 23427.071 27.718091 24.004571 35.20957 12000 -271346.11 -271402.88 56.765176 9.8011015 -484.38552 23427.071 27.718091 24.004571 35.20957 13000 -271384.61 -271441.07 56.46221 9.7487912 -5189.2274 23427.071 27.718091 24.004571 35.20957 14000 -271373.6 -271430.65 57.045605 9.8495204 -10577.951 23427.071 27.718091 24.004571 35.20957 15000 -271399.54 -271457.22 57.681318 9.9592831 -9631.9005 23427.071 27.718091 24.004571 35.20957 16000 -271403.68 -271462.09 58.414816 10.085929 -8876.15 23427.071 27.718091 24.004571 35.20957 17000 -271407.5 -271466.21 58.709918 10.136882 -5508.1022 23427.071 27.718091 24.004571 35.20957 18000 -271402.98 -271464.08 61.100657 10.549668 -6784.7378 23427.071 27.718091 24.004571 35.20957 19000 -271411.79 -271468.1 56.307951 9.7221568 -8286.8246 23427.071 27.718091 24.004571 35.20957 20000 -271409.8 -271467.18 57.371527 9.9057944 -8399.3377 23427.071 27.718091 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59.090439 10.202582 -7769.7901 23427.071 27.718091 24.004571 35.20957 42000 -271418.97 -271473.81 54.837289 9.4682315 -8025.0765 23427.071 27.718091 24.004571 35.20957 43000 -271417.19 -271474.55 57.363381 9.9043878 -8034.7829 23427.071 27.718091 24.004571 35.20957 44000 -271416.42 -271475.93 59.514732 10.275841 -7484.8201 23427.071 27.718091 24.004571 35.20957 45000 -271414.81 -271472.77 57.960708 10.007523 -8398.9226 23427.071 27.718091 24.004571 35.20957 46000 -271418.4 -271475.13 56.731491 9.7952855 -7459.8313 23427.071 27.718091 24.004571 35.20957 47000 -271418.23 -271475.68 57.449414 9.9192423 -7623.4562 23427.071 27.718091 24.004571 35.20957 48000 -271414.04 -271473.38 59.335748 10.244938 -8052.032 23427.071 27.718091 24.004571 35.20957 49000 -271417.62 -271474.37 56.750604 9.7985855 -7686.2579 23427.071 27.718091 24.004571 35.20957 50000 -271413.36 -271473.31 59.956795 10.352168 -6750.2087 23427.071 27.718091 24.004571 35.20957 51000 -271416.7 -271473.57 56.870947 9.8193639 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27.718091 24.004571 35.20957 62000 -271418.07 -271475.29 57.221398 9.879873 -7392.9306 23427.071 27.718091 24.004571 35.20957 63000 -271419.12 -271477.84 58.723462 10.13922 -7752.0899 23427.071 27.718091 24.004571 35.20957 64000 -271418.39 -271477.52 59.126671 10.208838 -7759.9388 23427.071 27.718091 24.004571 35.20957 65000 -271416.39 -271475.3 58.904195 10.170426 -8190.4032 23427.071 27.718091 24.004571 35.20957 66000 -271419.96 -271476.52 56.555227 9.7648515 -7894.6413 23427.071 27.718091 24.004571 35.20957 67000 -271420.64 -271477 56.352607 9.7298671 -6764.6816 23427.071 27.718091 24.004571 35.20957 68000 -271416.59 -271474.65 58.059569 10.024592 -7525.1518 23427.071 27.718091 24.004571 35.20957 69000 -271419.22 -271476.6 57.377916 9.9068975 -7173.4203 23427.071 27.718091 24.004571 35.20957 70000 -271420.1 -271477.72 57.619286 9.9485726 -7384.8834 23427.071 27.718091 24.004571 35.20957 71000 -271415.76 -271474.83 59.069688 10.199 -7791.688 23427.071 27.718091 24.004571 35.20957 72000 -271419.45 -271475.96 56.512084 9.7574025 -7405.0256 23427.071 27.718091 24.004571 35.20957 73000 -271419.15 -271477.15 57.99998 10.014303 -7074.5469 23427.071 27.718091 24.004571 35.20957 74000 -271420.41 -271476.13 55.724571 9.6214301 -7607.9533 23427.071 27.718091 24.004571 35.20957 75000 -271416.5 -271476.31 59.803696 10.325734 -8059.2905 23427.071 27.718091 24.004571 35.20957 76000 -271418.74 -271477.22 58.475217 10.096358 -7652.3953 23427.071 27.718091 24.004571 35.20957 77000 -271419.1 -271476.3 57.197497 9.8757463 -7004.6641 23427.071 27.718091 24.004571 35.20957 78000 -271416.41 -271474.32 57.90984 9.9987396 -7122.0738 23427.071 27.718091 24.004571 35.20957 79000 -271419.16 -271478.02 58.858792 10.162586 -6683.6442 23427.071 27.718091 24.004571 35.20957 80000 -271420.06 -271477.02 56.959891 9.834721 -6937.0936 23427.071 27.718091 24.004571 35.20957 81000 -271419.06 -271476 56.935786 9.830559 -7783.1325 23427.071 27.718091 24.004571 35.20957 82000 -271419.45 -271477.53 58.080086 10.028135 -7848.6836 23427.071 27.718091 24.004571 35.20957 83000 -271417.58 -271474.71 57.121177 9.8625687 -7853.0286 23427.071 27.718091 24.004571 35.20957 84000 -271419.06 -271476.7 57.643095 9.9526835 -8112.7896 23427.071 27.718091 24.004571 35.20957 85000 -271419.75 -271476.86 57.105707 9.8598977 -8306.1973 23427.071 27.718091 24.004571 35.20957 86000 -271420.7 -271476.49 55.792196 9.6331062 -7922.9222 23427.071 27.718091 24.004571 35.20957 87000 -271419.82 -271477.8 57.975193 10.010024 -7743.843 23427.071 27.718091 24.004571 35.20957 88000 -271421.56 -271479 57.439474 9.917526 -7660.5485 23427.071 27.718091 24.004571 35.20957 89000 -271414.82 -271473.78 58.96163 10.180342 -7411.6465 23427.071 27.718091 24.004571 35.20957 90000 -271418.15 -271475.39 57.233123 9.8818974 -7536.4035 23427.071 27.718091 24.004571 35.20957 91000 -271417.85 -271476.71 58.861987 10.163138 -7286.7882 23427.071 27.718091 24.004571 35.20957 92000 -271417.56 -271475.83 58.26566 10.060176 -7743.8287 23427.071 27.718091 24.004571 35.20957 93000 -271420 -271476.92 56.925638 9.8288069 -7500.3611 23427.071 27.718091 24.004571 35.20957 94000 -271419.51 -271478.38 58.869363 10.164411 -7823.3833 23427.071 27.718091 24.004571 35.20957 95000 -271419.23 -271476.52 57.292849 9.8922098 -7525.8287 23427.071 27.718091 24.004571 35.20957 96000 -271420.56 -271477.02 56.460828 9.7485526 -7225.8591 23427.071 27.718091 24.004571 35.20957 97000 -271418.56 -271477.79 59.22956 10.226603 -7811.4687 23427.071 27.718091 24.004571 35.20957 98000 -271418.67 -271476.67 58.001876 10.014631 -7563.6082 23427.071 27.718091 24.004571 35.20957 99000 -271417.92 -271477.41 59.488262 10.271271 -7445.5095 23427.071 27.718091 24.004571 35.20957 100000 -271418.08 -271476.55 58.46906 10.095295 -7564.9833 23427.071 27.718091 24.004571 35.20957 101000 -271418.46 -271476.42 57.95497 10.006532 -7908.367 23427.071 27.718091 24.004571 35.20957 102000 -271419.11 -271475.7 56.590715 9.770979 -7275.1999 23427.071 27.718091 24.004571 35.20957 103000 -271419.5 -271476.64 57.144294 9.8665602 -7512.9818 23427.071 27.718091 24.004571 35.20957 104000 -271418.63 -271477.02 58.385597 10.080884 -8228.1194 23427.071 27.718091 24.004571 35.20957 105000 -271418.45 -271477.66 59.211512 10.223487 -7359.4438 23427.071 27.718091 24.004571 35.20957 106000 -271419.53 -271478 58.46617 10.094796 -7796.7538 23427.071 27.718091 24.004571 35.20957 107000 -271418.67 -271477.12 58.442318 10.090678 -8033.6769 23427.071 27.718091 24.004571 35.20957 108000 -271416.79 -271475.87 59.07615 10.200115 -8438.1246 23427.071 27.718091 24.004571 35.20957 109000 -271419.02 -271477.22 58.198901 10.048649 -7947.2235 23427.071 27.718091 24.004571 35.20957 110000 -271418.1 -271476.38 58.281737 10.062952 -8312.5985 23427.071 27.718091 24.004571 35.20957 111000 -271420.94 -271478.37 57.424695 9.9149744 -8069.0946 23427.071 27.718091 24.004571 35.20957 112000 -271420.8 -271478.12 57.31692 9.8963658 -8840.1992 23427.071 27.718091 24.004571 35.20957 113000 -271418.81 -271476.4 57.586072 9.9428378 -8606.8112 23427.071 27.718091 24.004571 35.20957 114000 -271421.31 -271478.04 56.728434 9.7947576 -7511.0888 23427.071 27.718091 24.004571 35.20957 115000 -271417.67 -271475.71 58.038598 10.020971 -7836.1554 23427.071 27.718091 24.004571 35.20957 116000 -271419.28 -271477.52 58.243891 10.056417 -8216.3257 23427.071 27.718091 24.004571 35.20957 117000 -271418.09 -271476.28 58.18442 10.046149 -7837.3851 23427.071 27.718091 24.004571 35.20957 118000 -271417.74 -271476.07 58.3251 10.070439 -8396.1081 23427.071 27.718091 24.004571 35.20957 119000 -271419.56 -271476.3 56.741693 9.797047 -8452.6118 23427.071 27.718091 24.004571 35.20957 120000 -271421.7 -271479.41 57.70791 9.9638744 -7552.1236 23427.071 27.718091 24.004571 35.20957 121000 -271418.55 -271476.76 58.213167 10.051112 -7342.1475 23427.071 27.718091 24.004571 35.20957 122000 -271421.32 -271478.06 56.748229 9.7981755 -7952.0994 23427.071 27.718091 24.004571 35.20957 123000 -271419.92 -271477.82 57.900984 9.9972107 -7740.1848 23427.071 27.718091 24.004571 35.20957 124000 -271421.32 -271478.43 57.10917 9.8604957 -7976.5871 23427.071 27.718091 24.004571 35.20957 125000 -271419.75 -271477.02 57.271625 9.8885452 -8153.3775 23427.071 27.718091 24.004571 35.20957 126000 -271418.03 -271477.33 59.300738 10.238893 -7643.4973 23427.071 27.718091 24.004571 35.20957 127000 -271417.57 -271475.65 58.077351 10.027662 -8231.3634 23427.071 27.718091 24.004571 35.20957 128000 -271418.72 -271477.75 59.028136 10.191825 -7945.1223 23427.071 27.718091 24.004571 35.20957 129000 -271421.58 -271477.68 56.100114 9.6862716 -8194.9446 23427.071 27.718091 24.004571 35.20957 130000 -271421.97 -271478.86 56.894349 9.8234045 -8560.7094 23427.071 27.718091 24.004571 35.20957 131000 -271422.96 -271479.6 56.642815 9.7799746 -7449.9401 23427.071 27.718091 24.004571 35.20957 132000 -271420.4 -271478.55 58.155304 10.041122 -8225.2051 23427.071 27.718091 24.004571 35.20957 133000 -271419.82 -271477.63 57.813122 9.9820403 -7627.2696 23427.071 27.718091 24.004571 35.20957 134000 -271417.51 -271476.52 59.008723 10.188473 -7401.8706 23427.071 27.718091 24.004571 35.20957 135000 -271418.69 -271476.98 58.287002 10.063861 -8366.8229 23427.071 27.718091 24.004571 35.20957 136000 -271422.27 -271480.6 58.331412 10.071528 -7746.5816 23427.071 27.718091 24.004571 35.20957 137000 -271421.27 -271479.92 58.649162 10.126391 -7965.8288 23427.071 27.718091 24.004571 35.20957 138000 -271421.42 -271479.02 57.596682 9.9446697 -8693.0425 23427.071 27.718091 24.004571 35.20957 139000 -271421.62 -271478.36 56.738858 9.7965574 -8471.8374 23427.071 27.718091 24.004571 35.20957 140000 -271419.87 -271478.39 58.528273 10.105519 -7886.7986 23427.071 27.718091 24.004571 35.20957 141000 -271421.48 -271479.71 58.224788 10.053119 -7734.7138 23427.071 27.718091 24.004571 35.20957 142000 -271419.34 -271478.12 58.778513 10.148725 -7624.5353 23427.071 27.718091 24.004571 35.20957 143000 -271420.29 -271478.66 58.369118 10.078039 -7580.0623 23427.071 27.718091 24.004571 35.20957 144000 -271420.46 -271477.88 57.414922 9.9132869 -8564.7831 23427.071 27.718091 24.004571 35.20957 145000 -271420.98 -271479.15 58.161743 10.042233 -8120.8638 23427.071 27.718091 24.004571 35.20957 146000 -271420.26 -271477.69 57.429624 9.9158253 -7873.5703 23427.071 27.718091 24.004571 35.20957 147000 -271419.23 -271477.17 57.947025 10.00516 -7959.2983 23427.071 27.718091 24.004571 35.20957 148000 -271420.49 -271478.55 58.061563 10.024936 -8489.0024 23427.071 27.718091 24.004571 35.20957 149000 -271418.6 -271476.16 57.559253 9.9382072 -6901.506 23427.071 27.718091 24.004571 35.20957 150000 -271422.01 -271479.43 57.413714 9.9130784 -8725.5795 23427.071 27.718091 24.004571 35.20957 151000 -271422.3 -271479.31 57.016692 9.8445284 -8764.1757 23427.071 27.718091 24.004571 35.20957 152000 -271423.28 -271479.61 56.326958 9.7254386 -7770.4187 23427.071 27.718091 24.004571 35.20957 153000 -271421.17 -271477.7 56.526391 9.7598728 -8108.4172 23427.071 27.718091 24.004571 35.20957 154000 -271420.21 -271478.52 58.312107 10.068195 -8275.1464 23427.071 27.718091 24.004571 35.20957 155000 -271420.94 -271478.82 57.872796 9.9923437 -7305.7242 23427.071 27.718091 24.004571 35.20957 156000 -271421.41 -271478.2 56.79521 9.8062871 -7269.4213 23427.071 27.718091 24.004571 35.20957 157000 -271421.61 -271478.64 57.033703 9.8474654 -7797.8498 23427.071 27.718091 24.004571 35.20957 158000 -271422.02 -271478.86 56.838934 9.8138366 -7761.0682 23427.071 27.718091 24.004571 35.20957 159000 -271420.75 -271479.18 58.433948 10.089232 -7838.7232 23427.071 27.718091 24.004571 35.20957 160000 -271418.18 -271477.72 59.539234 10.280072 -8593.2148 23427.071 27.718091 24.004571 35.20957 161000 -271422.78 -271480.07 57.290866 9.8918674 -8377.2601 23427.071 27.718091 24.004571 35.20957 162000 -271421.48 -271480.73 59.241991 10.22875 -6761.6234 23427.071 27.718091 24.004571 35.20957 163000 -271421.31 -271479.65 58.33963 10.072947 -8365.0636 23427.071 27.718091 24.004571 35.20957 164000 -271422.99 -271480.74 57.743582 9.9700335 -7434.2722 23427.071 27.718091 24.004571 35.20957 165000 -271419.47 -271478.25 58.772669 10.147716 -8164.6549 23427.071 27.718091 24.004571 35.20957 166000 -271421.35 -271478.84 57.484997 9.9253861 -7665.7757 23427.071 27.718091 24.004571 35.20957 167000 -271423.21 -271479.47 56.262074 9.7142356 -8379.189 23427.071 27.718091 24.004571 35.20957 168000 -271422.15 -271479.25 57.098264 9.8586126 -8091.9114 23427.071 27.718091 24.004571 35.20957 169000 -271420.77 -271478.44 57.671503 9.9575883 -7007.5552 23427.071 27.718091 24.004571 35.20957 170000 -271422.66 -271480.47 57.806934 9.9809719 -7810.0496 23427.071 27.718091 24.004571 35.20957 171000 -271421.56 -271479.32 57.764358 9.9736206 -7697.7943 23427.071 27.718091 24.004571 35.20957 172000 -271422.48 -271479.83 57.341138 9.9005474 -7990.4694 23427.071 27.718091 24.004571 35.20957 173000 -271420.46 -271480.09 59.631464 10.295996 -8591.6799 23427.071 27.718091 24.004571 35.20957 174000 -271422.98 -271480.11 57.129863 9.8640686 -8673.3191 23427.071 27.718091 24.004571 35.20957 175000 -271421.5 -271480.98 59.474737 10.268935 -7929.9949 23427.071 27.718091 24.004571 35.20957 176000 -271419.03 -271479.17 60.142331 10.384203 -8318.4884 23427.071 27.718091 24.004571 35.20957 177000 -271422.75 -271481.09 58.334695 10.072095 -7703.7222 23427.071 27.718091 24.004571 35.20957 178000 -271423.8 -271482.21 58.410399 10.085167 -8443.9041 23427.071 27.718091 24.004571 35.20957 179000 -271425.96 -271483.8 57.835536 9.9859104 -8139.7856 23427.071 27.718091 24.004571 35.20957 180000 -271427.15 -271483.29 56.138381 9.6928787 -8911.8347 23427.071 27.718091 24.004571 35.20957 181000 -271427.91 -271484.53 56.618739 9.7758176 -8898.5745 23427.071 27.718091 24.004571 35.20957 182000 -271427.04 -271485.02 57.974244 10.00986 -8606.3746 23427.071 27.718091 24.004571 35.20957 183000 -271425.2 -271483.74 58.545415 10.108478 -9010.5749 23427.071 27.718091 24.004571 35.20957 184000 -271428.5 -271484.81 56.319005 9.7240655 -8304.519 23427.071 27.718091 24.004571 35.20957 185000 -271423.38 -271483.69 60.308964 10.412973 -8086.8873 23427.071 27.718091 24.004571 35.20957 186000 -271423.1 -271481.16 58.065185 10.025562 -8986.6473 23427.071 27.718091 24.004571 35.20957 187000 -271425.55 -271483.94 58.389394 10.08154 -8356.996 23427.071 27.718091 24.004571 35.20957 188000 -271428.74 -271486.71 57.969978 10.009123 -9277.8673 23427.071 27.718091 24.004571 35.20957 189000 -271425.93 -271482.79 56.861855 9.8177941 -8817.0843 23427.071 27.718091 24.004571 35.20957 190000 -271426.33 -271485.09 58.764934 10.146381 -7815.09 23427.071 27.718091 24.004571 35.20957 191000 -271425.17 -271482.95 57.778948 9.9761398 -8589.8691 23427.071 27.718091 24.004571 35.20957 192000 -271424.84 -271483.03 58.184709 10.046199 -8855.1358 23427.071 27.718091 24.004571 35.20957 193000 -271430.21 -271486.77 56.558316 9.765385 -8918.7946 23427.071 27.718091 24.004571 35.20957 194000 -271426.42 -271484.46 58.031109 10.019678 -9194.3342 23427.071 27.718091 24.004571 35.20957 195000 -271427.39 -271484.9 57.510918 9.9298616 -9783.4775 23427.071 27.718091 24.004571 35.20957 196000 -271427.92 -271486.64 58.719676 10.138566 -8496.2692 23427.071 27.718091 24.004571 35.20957 197000 -271428.46 -271486.82 58.354478 10.075511 -8005.0038 23427.071 27.718091 24.004571 35.20957 198000 -271430.05 -271487.83 57.776455 9.9757093 -8799.4819 23427.071 27.718091 24.004571 35.20957 199000 -271429.26 -271488.54 59.285804 10.236314 -8726.6968 23427.071 27.718091 24.004571 35.20957 200000 -271430.26 -271486.73 56.477175 9.7513751 -8440.6734 23427.071 27.718091 24.004571 35.20957 201000 -271427.34 -271485.11 57.766782 9.9740393 -8853.7992 23427.071 27.718091 24.004571 35.20957 202000 -271430.76 -271487.54 56.783358 9.8042407 -8443.2755 23427.071 27.718091 24.004571 35.20957 203000 -271430.05 -271490 59.953671 10.351628 -8636.0762 23427.071 27.718091 24.004571 35.20957 204000 -271428.53 -271487.25 58.719254 10.138493 -9457.7401 23427.071 27.718091 24.004571 35.20957 205000 -271429.82 -271488.52 58.700961 10.135335 -8840.3964 23427.071 27.718091 24.004571 35.20957 206000 -271429.23 -271489.54 60.307151 10.412661 -8237.4763 23427.071 27.718091 24.004571 35.20957 207000 -271431.61 -271488.08 56.47487 9.7509772 -9480.3996 23427.071 27.718091 24.004571 35.20957 208000 -271432.11 -271489.09 56.982891 9.8386922 -8649.3983 23427.071 27.718091 24.004571 35.20957 209000 -271430.3 -271488.13 57.826844 9.9844095 -8164.0098 23427.071 27.718091 24.004571 35.20957 210000 -271429.63 -271488.48 58.842529 10.159778 -8994.3344 23427.071 27.718091 24.004571 35.20957 211000 -271434.16 -271491.54 57.373822 9.9061906 -8288.6706 23427.071 27.718091 24.004571 35.20957 212000 -271432.56 -271490.46 57.898628 9.9968038 -7662.2494 23427.071 27.718091 24.004571 35.20957 213000 -271431.42 -271489.81 58.389196 10.081505 -8142.4556 23427.071 27.718091 24.004571 35.20957 214000 -271432.78 -271489.79 57.015965 9.8444028 -8332.2004 23427.071 27.718091 24.004571 35.20957 215000 -271433.95 -271489.92 55.976278 9.6648901 -8988.1377 23427.071 27.718091 24.004571 35.20957 216000 -271432.97 -271490.33 57.361056 9.9039864 -8841.674 23427.071 27.718091 24.004571 35.20957 217000 -271433.83 -271490.88 57.049117 9.8501269 -9749.5147 23427.071 27.718091 24.004571 35.20957 218000 -271433.74 -271490.31 56.565101 9.7665565 -8691.0893 23427.071 27.718091 24.004571 35.20957 219000 -271431.69 -271489.67 57.977236 10.010376 -9292.2122 23427.071 27.718091 24.004571 35.20957 220000 -271433.76 -271492.25 58.482671 10.097645 -9063.5854 23427.071 27.718091 24.004571 35.20957 221000 -271431.95 -271490.21 58.256662 10.058622 -9439.572 23427.071 27.718091 24.004571 35.20957 222000 -271433.36 -271491.53 58.170145 10.043684 -8539.6588 23427.071 27.718091 24.004571 35.20957 223000 -271431.48 -271489.9 58.415155 10.085988 -9162.1771 23427.071 27.718091 24.004571 35.20957 224000 -271434.23 -271492.68 58.447573 10.091585 -8968.1753 23427.071 27.718091 24.004571 35.20957 225000 -271430.47 -271488.26 57.785061 9.9771952 -8838.2546 23427.071 27.718091 24.004571 35.20957 226000 -271434.31 -271492.87 58.56042 10.111069 -9955.3707 23427.071 27.718091 24.004571 35.20957 227000 -271433.35 -271491.91 58.554814 10.110101 -9700.7353 23427.071 27.718091 24.004571 35.20957 228000 -271436.08 -271493.81 57.725623 9.9669327 -8876.7204 23427.071 27.718091 24.004571 35.20957 229000 -271436.1 -271493.46 57.359939 9.9037935 -9150.1068 23427.071 27.718091 24.004571 35.20957 230000 -271433.54 -271492.38 58.839036 10.159175 -9082.3996 23427.071 27.718091 24.004571 35.20957 231000 -271436.52 -271494.44 57.915677 9.9997476 -8655.4041 23427.071 27.718091 24.004571 35.20957 232000 -271435.93 -271493.18 57.251952 9.8851485 -8781.7645 23427.071 27.718091 24.004571 35.20957 233000 -271433.4 -271491.8 58.399913 10.083356 -9335.5563 23427.071 27.718091 24.004571 35.20957 234000 -271434.1 -271492.41 58.308215 10.067523 -9052.3648 23427.071 27.718091 24.004571 35.20957 235000 -271436.87 -271494.52 57.653123 9.9544148 -8926.0785 23427.071 27.718091 24.004571 35.20957 236000 -271435.55 -271494.18 58.633049 10.123609 -9677.5244 23427.071 27.718091 24.004571 35.20957 237000 -271434.23 -271492.36 58.122241 10.035413 -9942.1377 23427.071 27.718091 24.004571 35.20957 238000 -271431.42 -271493.92 62.491408 10.789795 -9234.0405 23427.071 27.718091 24.004571 35.20957 239000 -271435.49 -271493.32 57.833956 9.9856376 -9537.1193 23427.071 27.718091 24.004571 35.20957 240000 -271433.72 -271492.4 58.682394 10.132129 -9057.1059 23427.071 27.718091 24.004571 35.20957 241000 -271436.08 -271494.34 58.262336 10.059602 -9344.3517 23427.071 27.718091 24.004571 35.20957 242000 -271432.17 -271492.73 60.561344 10.45655 -9091.5897 23427.071 27.718091 24.004571 35.20957 243000 -271435.93 -271492.65 56.714809 9.7924051 -8862.8038 23427.071 27.718091 24.004571 35.20957 244000 -271434.95 -271492.94 57.993817 10.013239 -9493.7336 23427.071 27.718091 24.004571 35.20957 245000 -271437.89 -271493.16 55.265366 9.5421437 -9119.6539 23427.071 27.718091 24.004571 35.20957 246000 -271438.26 -271495.82 57.564542 9.9391204 -9219.8484 23427.071 27.718091 24.004571 35.20957 247000 -271434.45 -271493.5 59.04523 10.194777 -9813.1886 23427.071 27.718091 24.004571 35.20957 248000 -271434.56 -271492.4 57.840272 9.986728 -9518.4248 23427.071 27.718091 24.004571 35.20957 249000 -271437.2 -271494.5 57.298797 9.8932367 -9669.7183 23427.071 27.718091 24.004571 35.20957 250000 -271433.92 -271492.46 58.539535 10.107463 -9074.5679 23427.071 27.718091 24.004571 35.20957 251000 -271436.65 -271493.75 57.102992 9.859429 -9007.4976 23427.071 27.718091 24.004571 35.20957 252000 -271433.68 -271493.35 59.660536 10.301016 -9940.7989 23427.071 27.718091 24.004571 35.20957 252536 -271436.66 -271493.09 56.428025 9.7428889 -9403.3833 23427.071 27.718091 24.004571 35.20957 Loop time of 49875.8 on 4 procs for 250000 steps with 1944 atoms Performance: 0.043 ns/day, 554.176 hours/ns, 5.012 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39451 | 41815 | 44280 |1083.5 | 83.84 Neigh | 0.05384 | 0.056115 | 0.058406 | 0.9 | 0.00 Comm | 519.84 | 2984.8 | 5349 |4055.5 | 5.98 Output | 1.2156 | 1.2818 | 1.4093 | 6.7 | 0.00 Modify | 5067.9 | 5069.2 | 5070.1 | 1.1 | 10.16 Other | | 5.592 | | | 0.01 Nlocal: 486 ave 486 max 486 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6426 ave 6426 max 6426 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 237440 ave 237447 max 237428 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 949761 Ave neighs/atom = 488.56 Neighbor list builds = 1 Dangerous builds = 0 System init for write_data ... Setting up Verlet run ... Unit style : real Current step : 252536 Time step : 0.1 Per MPI rank memory allocation (min/avg/max) = 135.6 | 135.6 | 135.6 Mbytes Step TotEng PotEng KinEng Temp Press Volume Lx Ly Lz 252536 -271436.66 -271493.09 56.428025 9.7428889 -9404.4766 23427.071 27.718091 24.004571 35.20957 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 5295 RUNNING AT i1n23.ib.cluster = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions