LAMMPS (1 Feb 2014) #graphene oxide units real atom_style full dimension 3 neighbor 2.0 bin boundary p p p read_data watermar62.data orthogonal box = (0 0 0) to (30 30 30) 2 by 2 by 2 MPI processor grid reading atoms ... 2700 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors #pair potentials pair_style reax/c lmp_control safezone 1.6 mincap 100 pair_coeff * * ffield.reax.cho O H fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 minimize 1.0e-4 1.0e-6 100 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 163.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -227273.97 0 -227273.97 -12171.216 27000 31 0 -231307.7 0 -231307.7 -21383.125 27000 Loop time of 30.697 on 8 procs for 31 steps with 2700 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -227273.969729 -231288.526625 -231307.701869 Force two-norm initial, final = 519.811 127.018 Force max component initial, final = 32.2368 50.4022 Final line search alpha, max atom move = 0.00226779 0.114302 Iterations, force evaluations = 31 51 Pair time (%) = 23.3021 (75.9103) Bond time (%) = 0.000512 (0.00166792) Neigh time (%) = 0.090112 (0.293553) Comm time (%) = 0.321024 (1.04578) Outpt time (%) = 0 (0) Other time (%) = 6.98317 (22.7487) Nlocal: 337.5 ave 342 max 333 min Histogram: 2 0 0 1 0 1 2 1 0 1 Nghost: 5886.88 ave 5899 max 5862 min Histogram: 1 0 0 0 1 1 0 2 1 2 Neighs: 203501 ave 205829 max 200869 min Histogram: 2 0 0 0 1 1 2 0 0 2 Total # of neighbors = 1628007 Ave neighs/atom = 602.966 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 thermo_style custom step cpu temp press etotal evdwl eangle vol density lx ly lz thermo_modify flush yes thermo 100 timestep 0.25 restart 1000 restart.1 restart.2 dump 1 all atom 100 atom1.reax dump_modify 1 scale no flush yes dump_modify 1 sort 1 run 2000000 Memory usage per processor = 162.597 Mbytes Step CPU Temp Press TotEng E_vdwl E_angle Volume Density Lx Ly Lz 31 0 0 -21383.151 -231307.7 -210955.79 0 27000 0.99717568 30 30 30 100 35.16416 15.826107 -21243.274 -231330.37 -211079.39 0 26936.987 0.99950834 29.976644 29.976644 29.976644 200 86.581248 49.245159 -20152.413 -231439.53 -211257.04 0 26633.314 1.0109047 29.863571 29.863571 29.863571 300 140.20198 77.14392 -18396.043 -231588.22 -211398.92 0 26158.605 1.0292499 29.685078 29.685078 29.685078 400 196.21069 108.06313 -16272.09 -231709.67 -211629.33 0 25678.942 1.0484756 29.502515 29.502515 29.502515 500 255.24634 136.918 -13962.132 -231785.79 -211794.38 0 25281.832 1.0649443 29.349645 29.349645 29.349645 600 317.05907 162.92749 -10973.768 -231830.17 -211923.99 0 24936.263 1.0797024 29.215307 29.215307 29.215307 700 382.0544 191.57023 -7225.4827 -231837.34 -212065.54 0 24622.833 1.0934462 29.092386 29.092386 29.092386 800 449.78995 219.29788 -4106.6656 -231825.79 -212188.91 0 24352.144 1.1056005 28.985385 28.985385 28.985385 900 520.36403 239.42321 -131.28778 -231790.77 -212219.5 0 24136.779 1.1154655 28.899685 28.899685 28.899685 1000 593.14586 262.6226 1881.9308 -231744.01 -212319.19 0 23984.16 1.1225635 28.838644 28.838644 28.838644 1100 666.98035 271.76868 6805.4507 -231679.6 -212274.79 0 23893.887 1.1268047 28.802417 28.802417 28.802417 1200 742.07642 274.4016 9343.3409 -231631.5 -212186.2 0 23877.685 1.1275693 28.795905 28.795905 28.795905 1300 817.61075 273.17187 8242.7756 -231582.05 -212155.91 0 23933.379 1.1249453 28.818277 28.818277 28.818277 1400 893.69395 274.47852 11082.315 -231522.84 -212099.92 0 24055.157 1.1192504 28.867072 28.867072 28.867072 1500 969.26515 280.7709 9956.855 -231464.61 -212119.21 0 24241.723 1.1106365 28.941508 28.941508 28.941508 1600 1044.1196 290.47937 8813.3987 -231407.38 -212118.52 0 24471.981 1.1001865 29.032853 29.032853 29.032853 1700 1118.1548 296.98909 7358.1616 -231337.61 -212107.15 0 24711.08 1.0895413 29.1271 29.1271 29.1271 1800 1190.8792 298.9062 4837.3268 -231265.25 -212069.03 0 24928.74 1.0800283 29.212369 29.212369 29.212369 1900 1262.5142 302.09985 46.497627 -231182.56 -212102 0 25109.721 1.0722438 29.282892 29.282892 29.282892 2000 1333.2234 309.17566 635.83517 -231107.23 -212058.94 0 25248.678 1.0663427 29.33681 29.33681 29.33681 2100 1403.1176 315.11823 -3718.2408 -231034.27 -212091.96 0 25347.41 1.0621891 29.374999 29.374999 29.374999 2200 1471.8607 314.89553 -3865.2195 -230990.87 -212053.59 0 25398.316 1.0600602 29.394651 29.394651 29.394651 2300 1540.0264 314.57517 -6189.0039 -230963.17 -212047.91 0 25400.429 1.059972 29.395466 29.395466 29.395466 2400 1607.9421 316.28463 -5592.7212 -230956.74 -212077.08 0 25351.091 1.0620349 29.376421 29.376421 29.376421 2500 1675.4565 317.70449 -5507.1124 -230970.05 -212130.03 0 25258.072 1.0659461 29.340448 29.340448 29.340448 2600 1742.9258 307.28551 -8105.2014 -231013.14 -212140.86 0 25129.609 1.0713953 29.290621 29.290621 29.290621 2700 1810.645 309.65357 -7263.0525 -231070.47 -212164.83 0 24973.655 1.0780858 29.229903 29.229903 29.229903 2800 1878.4666 304.06263 -7489.1601 -231141.29 -212188.07 0 24794.733 1.0858654 29.15993 29.15993 29.15993 2900 1946.7878 306.91712 -4647.8765 -231222.21 -212253.87 0 24606.61 1.0941671 29.085995 29.085995 29.085995 3000 2015.7932 303.49995 -6016.3357 -231300.77 -212312.97 0 24424.468 1.1023267 29.014051 29.014051 29.014051 3100 2085.0565 307.15771 -4470.5014 -231377.75 -212354.79 0 24254.202 1.1100651 28.946474 28.946474 28.946474 3200 2154.922 304.10586 -4916.7335 -231458.64 -212414.79 0 24095.306 1.1173854 28.883123 28.883123 28.883123 3300 2225.6067 305.55552 -3895.308 -231536.72 -212470.29 0 23945.626 1.12437 28.823191 28.823191 28.823191 3400 2296.7706 305.59284 -2126.5207 -231606.11 -212489.25 0 23805.532 1.1309868 28.766871 28.766871 28.766871 3500 2368.2089 307.08431 -3487.2968 -231679.65 -212590.97 0 23676.401 1.1371552 28.714763 28.714763 28.714763 3600 2440.3927 311.31542 -2553.5776 -231760.67 -212648.6 0 23554.704 1.1430304 28.66548 28.66548 28.66548 3700 2513.2278 298.83432 -3032.9894 -231837.72 -212620.7 0 23440.347 1.1486069 28.619015 28.619015 28.619015 3800 2586.2062 302.85625 -1403.6792 -231900.48 -212700.49 0 23334.994 1.1537926 28.576074 28.576074 28.576074 3900 2659.3935 304.9012 -1832.4258 -231970.5 -212777.1 0 23236.004 1.158708 28.535609 28.535609 28.535609 4000 2732.9905 293.98437 -3681.034 -232036.52 -212743.55 0 23141.707 1.1634294 28.496955 28.496955 28.496955 4100 2806.1655 298.63156 -3195.3055 -232087.15 -212823.54 0 23049.598 1.1680786 28.459097 28.459097 28.459097 4200 2879.8198 297.53344 -1905.32 -232135.64 -212825.26 0 22958.394 1.1727189 28.421511 28.421511 28.421511 4300 2953.7649 307.82046 -1544.9513 -232175.23 -212914.36 0 22867.274 1.1773919 28.38386 28.38386 28.38386 4400 3027.5584 304.69708 -3319.7356 -232225.09 -212951.2 0 22774.158 1.1822059 28.345282 28.345282 28.345282 4500 3101.4789 297.06978 -3370.954 -232275.89 -212954.76 0 22675.154 1.1873676 28.304148 28.304148 28.304148 4600 3175.7804 297.36222 -4238.7881 -232321.57 -212997.45 0 22572.033 1.1927921 28.261176 28.261176 28.261176 4700 3250.5405 299.35936 -3661.5868 -232359.8 -213089.85 0 22470.692 1.1981715 28.218818 28.218818 28.218818 4800 3325.694 301.46788 -2920.4388 -232399.13 -213114.65 0 22372.389 1.2034362 28.177608 28.177608 28.177608 4900 3401.1996 297.16787 -2331.9667 -232441.18 -213085.69 0 22276.195 1.208633 28.137165 28.137165 28.137165 5000 3477.0575 296.23326 -3733.6194 -232468.61 -213080.88 0 22178.551 1.2139541 28.095993 28.095993 28.095993 5100 3553.0916 301.29756 -4669.4812 -232499.12 -213138.82 0 22074.467 1.2196781 28.051973 28.051973 28.051973 5200 3629.1707 295.99037 -3310.5544 -232520.47 -213118.12 0 21964.914 1.2257614 28.00549 28.00549 28.00549 5300 3705.3112 302.10912 -6616.4032 -232542.9 -213238.49 0 21856.144 1.2318616 27.959185 27.959185 27.959185 5400 3782.0047 304.83382 -2347.918 -232566.37 -213235.44 0 21744.664 1.238177 27.911568 27.911568 27.911568 5500 3858.8375 301.79619 -6740.3088 -232602.61 -213273.64 0 21634.723 1.2444691 27.864448 27.864448 27.864448 5600 3936.0348 297.23948 -912.88816 -232624.66 -213175.49 0 21523.33 1.2509098 27.816543 27.816543 27.816543 5700 4013.867 302.27237 -3081.8363 -232657.25 -213232.7 0 21414.477 1.2572683 27.76957 27.76957 27.76957 5800 4092.0187 301.8679 -2992.8907 -232676.5 -213277.43 0 21308.352 1.2635301 27.723621 27.723621 27.723621 5900 4170.8995 296.83988 -3686.8661 -232704.82 -213261.58 0 21204.214 1.2697355 27.678384 27.678384 27.678384 6000 4250.2431 297.40878 -3762.3339 -232733.81 -213265.25 0 21105.73 1.2756604 27.635466 27.635466 27.635466 6100 4329.5703 301.64024 -5477.5242 -232754 -213312.81 0 21010.454 1.2814451 27.593819 27.593819 27.593819 6200 4409.1187 303.21623 -3902.6056 -232775.92 -213333.63 0 20916.573 1.2871967 27.552659 27.552659 27.552659 6300 4488.9784 305.1863 -3423.8618 -232795.47 -213334.09 0 20824.964 1.2928591 27.512375 27.512375 27.512375 6400 4569.2846 299.90531 -5967.6759 -232821.07 -213385.01 0 20735.623 1.2984294 27.472975 27.472975 27.472975 6500 4649.5048 299.06756 -4609.4421 -232848.3 -213419.04 0 20643.715 1.3042102 27.432325 27.432325 27.432325 6600 4729.9215 295.9286 -3282.7184 -232865.26 -213394.17 0 20554.254 1.3098867 27.392641 27.392641 27.392641 6700 4810.666 297.87742 -2092.3282 -232895.89 -213389.76 0 20465.527 1.3155656 27.353169 27.353169 27.353169 6800 4892.2255 296.79921 -1702.1034 -232920.78 -213388.24 0 20378.482 1.3211849 27.314334 27.314334 27.314334 6900 4973.5844 301.08725 -4531.0675 -232945.31 -213479.38 0 20289.808 1.326959 27.274658 27.274658 27.274658 7000 5055.6436 299.32292 -3130.6043 -232973.33 -213465.66 0 20195.391 1.3331628 27.232285 27.232285 27.232285 7100 5137.6824 300.37775 -5939.5159 -233002.7 -213554 0 20095.49 1.3397903 27.187308 27.187308 27.187308 7200 5220.2127 297.31127 -5250.0807 -233030.38 -213529.31 0 19988.489 1.3469624 27.138967 27.138967 27.138967 7300 5302.8127 297.13519 -4444.6346 -233050.24 -213538.22 0 19876.546 1.3545484 27.08821 27.08821 27.08821 7400 5386.1417 298.32407 -4951.579 -233067.76 -213575 0 19771.532 1.3617429 27.040421 27.040421 27.040421 7500 5470.1957 293.67795 -3598.027 -233081.07 -213508.76 0 19673.734 1.3685121 26.995763 26.995763 26.995763 7600 5554.4709 299.34114 -1150.1185 -233085.9 -213498.72 0 19581.779 1.3749386 26.953638 26.953638 26.953638 7700 5639.381 297.04639 -1484.2633 -233093.94 -213513.73 0 19496.994 1.3809176 26.91468 26.91468 26.91468 7800 5724.6228 292.3514 -2048.9211 -233088.91 -213457.26 0 19422.173 1.3862375 26.880207 26.880207 26.880207 7900 5810.5364 301.3595 -3257.2837 -233089.69 -213583.18 0 19349.664 1.3914321 26.846714 26.846714 26.846714 8000 5896.1838 305.94044 -4425.2317 -233086.99 -213640.74 0 19278.07 1.3965995 26.813562 26.813562 26.813562 8100 5982.0974 307.21667 -2759.8247 -233087.42 -213568.08 0 19206.95 1.4017709 26.780549 26.780549 26.780549 8200 6068.4329 303.02266 -6084.537 -233081.45 -213564.28 0 19135.554 1.407001 26.747325 26.747325 26.747325 8300 6154.8134 303.01018 -3129.0294 -233090.45 -213544.61 0 19059.812 1.4125923 26.711987 26.711987 26.711987 8400 6241.4152 302.4357 -4328.8708 -233101.34 -213563.69 0 18981.445 1.4184243 26.675327 26.675327 26.675327 8500 6327.98 301.94982 -4920.9067 -233116.83 -213589.75 0 18900.314 1.424513 26.637268 26.637268 26.637268 8600 6415.487 307.89519 -4834.1086 -233140.45 -213671.87 0 18815.653 1.4309226 26.597435 26.597435 26.597435 8700 6503.1578 307.94653 -4316.2966 -233167.12 -213690.26 0 18727.628 1.4376483 26.555894 26.555894 26.555894 8800 6591.3733 302.27347 -5741.471 -233219.38 -213677.84 0 18637.781 1.4445788 26.513358 26.513358 26.513358 8900 6679.9985 300.21534 -3941.0262 -233258.35 -213666.65 0 18546.825 1.4516632 26.470157 26.470157 26.470157 9000 6769.4223 304.65229 -7438.4222 -233297.46 -213792.44 0 18458.621 1.4586 26.428129 26.428129 26.428129 9100 6858.6865 306.29972 -3106.7403 -233339.45 -213773.15 0 18374.559 1.4652729 26.387949 26.387949 26.387949 9200 6948.3807 302.49521 -3581.3821 -233385.94 -213782.14 0 18294.573 1.4716792 26.349604 26.349604 26.349604 9300 7038.5705 299.19847 -4164.4135 -233432.68 -213802.18 0 18213.096 1.4782628 26.310429 26.310429 26.310429 9400 7129.1781 305.16185 -4664.2817 -233480.55 -213858.32 0 18129.515 1.4850779 26.270121 26.270121 26.270121 9500 7220.2158 298.21198 -3821.4851 -233522.02 -213866.74 0 18047.657 1.4918138 26.230522 26.230522 26.230522 9600 7311.7327 292.60815 -8950.5159 -233564.47 -213902.24 0 17964.862 1.4986891 26.19035 26.19035 26.19035 9700 7403.5241 291.72541 -1728.7461 -233596.27 -213885.41 0 17881.816 1.5056493 26.149931 26.149931 26.149931 9800 7495.5366 294.01643 -4157.2899 -233620.33 -213935.72 0 17801.458 1.5124459 26.110701 26.110701 26.110701 9900 7588.0694 296.23351 -5469.4559 -233648.16 -213957.13 0 17724.963 1.5189732 26.073246 26.073246 26.073246 10000 7681.4172 298.05743 -1885.5548 -233666.46 -213938.16 0 17650.425 1.5253878 26.036647 26.036647 26.036647 10100 7774.5684 292.40675 -6287.2461 -233687.69 -213950.93 0 17574.964 1.5319373 25.999489 25.999489 25.999489 10200 7868.1047 298.37296 -3339.2924 -233705.13 -213961.16 0 17498.298 1.5386493 25.961629 25.961629 25.961629 10300 7962.2308 302.52697 -7051.8561 -233724.83 -214045.2 0 17420.336 1.5455353 25.923015 25.923015 25.923015 10400 8056.5658 297.8039 -5315.2281 -233747.97 -214032.68 0 17336.76 1.5529859 25.881492 25.881492 25.881492 10500 8151.6749 300.30948 -5505.1953 -233769.14 -214067.8 0 17253.66 1.5604657 25.840073 25.840073 25.840073 10600 8247.2346 294.39614 -2883.0591 -233787.25 -214016.28 0 17175.615 1.5675562 25.801053 25.801053 25.801053 10700 8343.3841 303.35025 -1369.8182 -233809.21 -214068.68 0 17101.014 1.5743945 25.763644 25.763644 25.763644 10800 8439.9882 307.10663 -5002.432 -233833.68 -214136.7 0 17028.959 1.5810563 25.727408 25.727408 25.727408 10900 8536.5187 297.83165 -3289.2906 -233863.43 -214056.09 0 16959.189 1.5875608 25.692224 25.692224 25.692224 11000 8633.9625 310.57477 -4193.6394 -233895.12 -214217.12 0 16893.96 1.5936905 25.659242 25.659242 25.659242 11100 8731.5825 300.59417 -793.01547 -233919.54 -214122.51 0 16833.661 1.5993992 25.628677 25.628677 25.628677 11200 8830.1445 302.55838 -5064.9798 -233960.33 -214164.06 0 16776.56 1.6048429 25.599666 25.599666 25.599666 11300 8928.9359 299.11103 -1776.4825 -233989.02 -214138.79 0 16722.277 1.6100524 25.572026 25.572026 25.572026 11400 9028.1615 301.6659 -4304.8423 -234019.42 -214233.36 0 16674.452 1.6146703 25.547625 25.547625 25.547625 11500 9127.7271 300.00828 -2070.374 -234043.71 -214219.09 0 16629.607 1.6190246 25.524701 25.524701 25.524701 11600 9227.8579 304.73652 -3239.7624 -234080.05 -214265.71 0 16584.65 1.6234135 25.501679 25.501679 25.501679 11700 9327.6201 304.68745 1767.8856 -234114.09 -214246.17 0 16537.179 1.6280735 25.477324 25.477324 25.477324 11800 9427.8779 298.77701 -5598.7285 -234152.25 -214314.08 0 16493.366 1.6323983 25.454805 25.454805 25.454805 11900 9528.406 300.67158 -967.57896 -234186.29 -214290.93 0 16446.965 1.6370037 25.430911 25.430911 25.430911 12000 9629.5854 294.46552 -4020.9474 -234222.54 -214314.07 0 16400.717 1.6416199 25.407052 25.407052 25.407052 12100 9730.5068 301.40293 -1400.7655 -234258.25 -214370.66 0 16351.878 1.6465231 25.381807 25.381807 25.381807 12200 9831.7353 301.49848 -1130.9609 -234276.69 -214420.49 0 16300.04 1.6517593 25.354958 25.354958 25.354958 12300 9933.0048 298.47268 -3681.1919 -234300.64 -214417.53 0 16245.715 1.6572828 25.326758 25.326758 25.326758 12400 10034.95 296.91203 -3288.0454 -234330.62 -214386.71 0 16192.815 1.6626969 25.299239 25.299239 25.299239 12500 10137.125 298.64824 -2991.558 -234360.58 -214430.53 0 16144.009 1.6677235 25.273795 25.273795 25.273795 12600 10239.594 295.70922 -4511.7812 -234380.2 -214466.51 0 16094.274 1.6728772 25.247815 25.247815 25.247815 12700 10342.879 297.19164 -3283.2078 -234398.44 -214421.5 0 16043.545 1.6781667 25.22126 25.22126 25.22126 12800 10446.201 301.85582 -1597.235 -234419.62 -214480.37 0 15995.083 1.6832512 25.19584 25.19584 25.19584 12900 10549.94 296.38351 -1024.9694 -234437.48 -214447.15 0 15946.973 1.6883294 25.170553 25.170553 25.170553 13000 10654.413 303.18094 -608.45596 -234449.13 -214490.83 0 15901.378 1.6931705 25.146541 25.146541 25.146541 13100 10758.631 310.69567 -3735.0179 -234466.56 -214599.86 0 15858.164 1.6977844 25.123741 25.123741 25.123741 13200 10863.096 303.86631 2644.9139 -234471.93 -214472.57 0 15816.929 1.7022106 25.101946 25.101946 25.101946 13300 10968.236 297.60237 296.01667 -234499.53 -214476.04 0 15778.745 1.7063298 25.08173 25.08173 25.08173 13400 11073.642 309.45903 -1306.4882 -234522.89 -214617.73 0 15742.622 1.7102452 25.062575 25.062575 25.062575 13500 11179.463 301.54988 -1178.7492 -234547.53 -214566.18 0 15708.974 1.7139084 25.044706 25.044706 25.044706 13600 11285.484 297.96803 -1553.8418 -234573.28 -214518.89 0 15675.287 1.7175918 25.026791 25.026791 25.026791 13700 11391.865 306.03748 -2494.9444 -234593.32 -214649.36 0 15644.694 1.7209505 25.010499 25.010499 25.010499 13800 11498.381 299.39454 158.92206 -234617 -214566.31 0 15615.083 1.7242139 24.99471 24.99471 24.99471 13900 11605.094 290.80902 -2051.4736 -234638.64 -214595.28 0 15586.4 1.7273869 24.979397 24.979397 24.979397 14000 11712.401 299.50291 771.47377 -234656.99 -214639.43 0 15561.497 1.7301512 24.966086 24.966086 24.966086 14100 11819.807 297.81415 -2381.602 -234660.85 -214674.93 0 15543.583 1.7321453 24.956502 24.956502 24.956502 14200 11927.06 296.68667 -5219.2054 -234664.24 -214641.68 0 15528.323 1.7338475 24.948332 24.948332 24.948332 14300 12034.331 298.30192 -1336.6323 -234679.89 -214665.85 0 15510.183 1.7358753 24.938614 24.938614 24.938614 14400 12142.301 292.8429 -759.18301 -234684.28 -214605.52 0 15491.616 1.7379557 24.928659 24.928659 24.928659 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