LAMMPS (30 Jun 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:95) using 1 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines using multi-threaded neighbor list subroutines Reading data file ... orthogonal box = (-5 -5 -5) to (5 5 5) 2 by 2 by 4 MPI processor grid reading atoms ... 10 atoms read_data CPU = 0.006 seconds Replicating atoms ... orthogonal box = (-5 -5 -5) to (15 15 15) 2 by 2 by 4 MPI processor grid 80 atoms replicate CPU = 0.001 seconds WARNING: VdWaals-parameters for element O indicate inner wall+shielding, but earlier atoms indicate different vdWaals-method. This may cause division-by-zero errors. Keeping vdWaals-setting for earlier atoms. (src/USER-REAXC/reaxc_ffield.cpp:259) System init for write_data ... Last active /omp style is pair_style reax/c/omp 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 = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c/omp, perpetual attributes: half, newton off, ghost, omp pair build: half/bin/newtoff/ghost/omp stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax/omp, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Last active /omp style is pair_style reax/c/omp Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.01 Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -414.7515 0 -414.7515 10664.021 100 698.38513 -579.61327 0 -415.15475 8720.9523 200 3596.3197 -1269.0999 0 -422.22414 4384.8227 300 7297.821 -2168.7309 0 -450.21082 3062.7209 400 6633.209 -2043.4245 0 -481.40995 4977.3905 500 6671.1199 -2078.5254 0 -507.5834 19045.683 600 7166.3905 -2227.8929 0 -540.32261 13356.081 700 7670.1862 -2382.6277 0 -576.42164 8447.4653 800 9144.1499 -2768.046 0 -614.74504 6572.7887 900 12192.256 -3534.6061 0 -663.52499 4286.7734 1000 14054.53 -4035.3854 0 -725.76846 -487.13789 1100 14795.337 -4277.0818 0 -793.01671 -1295.3515 1200 16142.459 -4666.498 0 -865.20726 5722.8927 1300 17924.926 -5165.8745 0 -944.84126 6135.4318 1400 22051.861 -6230.4411 0 -1037.5808 -4460.87 1500 19511.265 -5736.0025 0 -1141.4118 161881.61 1600 15801.728 -4938.0077 0 -1216.9538 218168.77 1700 25820.347 -7395.4466 0 -1315.1683 82788.467 1800 24174.806 -7129.4088 0 -1436.629 -21101.72 1900 20840.118 -6448.3909 0 -1540.8767 2227.6121 2000 19017.356 -6112.3405 0 -1634.0576 5538.3243 2100 17244.414 -5779.3804 0 -1718.597 -2384.4938 2200 15431.487 -5428.8791 0 -1795.011 -11321.361 2300 13764.574 -5104.555 0 -1863.2181 -18492.717 2400 12453.385 -4856.8502 0 -1924.2774 -23292.668 2500 11677.818 -4730.151 0 -1980.2118 -25296.973 2600 11441.54 -4728.3391 0 -2034.0395 -24178.698 2700 11472.817 -4789.2352 0 -2087.5703 -20667.948 2800 11460.76 -4840.0597 0 -2141.2342 -16480.551 2900 11344.98 -4866.0658 0 -2194.5046 -13319.192 3000 11253.389 -4897.1888 0 -2247.1959 -12228.563 3100 11238.692 -4946.2365 0 -2299.7045 -13218.767 3200 11264.424 -5004.8004 0 -2352.2088 -15080.749 3300 11321.348 -5070.9508 0 -2404.9546 -16216.296 3400 11423.011 -5148.0013 0 -2458.0651 -15744.168 3500 11607.948 -5245.3156 0 -2511.8297 -13823.621 3600 11921.607 -5374.1057 0 -2566.7581 -10987.611 3700 12341.814 -5529.741 0 -2623.4413 -7686.4078 3800 12760.118 -5686.9479 0 -2682.1443 -4632.1967 3900 13096.593 -5826.6577 0 -2742.6198 -2231.3247 4000 13425.234 -5966.03 0 -2804.6024 74.005857 4100 13812.142 -6120.8144 0 -2868.2761 2545.4692 4200 14079.577 -6249.1366 0 -2933.6215 4762.0191 4300 14025.848 -6302.4225 0 -2999.5599 5413.0569 4400 13851.999 -6326.6318 0 -3064.7078 3480.831 4500 13882.218 -6398.5175 0 -3129.4773 -1192.1174 4600 14041.011 -6501.2279 0 -3194.7946 -8950.0516 4700 14224.669 -6610.5496 0 -3260.8677 -17908.78 4800 14506.793 -6744.2196 0 -3328.1021 -15635.736 4900 14157.225 -6729.5174 0 -3395.7176 4851.2605 5000 12728.889 -6456.1591 0 -3458.7094 26138.946 5100 12608.628 -6486.4476 0 -3517.3174 34643.029 5200 12530.081 -6527.4947 0 -3576.8612 43577.937 5300 10421.043 -6084.8163 0 -3630.8274 35460.432 5400 8988.9551 -5791.8777 0 -3675.1226 33870.069 5500 8997.105 -5835.3336 0 -3716.6593 24710.778 5600 9068.8187 -5894.3383 0 -3758.7766 4128.4457 5700 8776.8166 -5867.0914 0 -3800.2916 -7521.3412 5800 8397.569 -5817.7348 0 -3840.2417 -10499.446 5900 7893.5492 -5737.0434 0 -3878.2389 -1605.1772 6000 7256.796 -5622.2437 0 -3913.3844 5522.8311 6100 6719.4837 -5528.1562 0 -3945.8254 10261.579 6200 5994.3051 -5386.976 0 -3975.413 14261.142 6300 5131.3612 -5209.4687 0 -4001.1153 16257.256 6400 4583.0866 -5102.5409 0 -4023.2974 15822.733 6500 4533.5178 -5111.6531 0 -4044.0823 13373.597 6600 4684.3319 -5168.3783 0 -4065.2931 9341.6507 6700 4749.2003 -5205.4634 0 -4087.1027 5357.9548 6800 4771.9635 -5232.781 0 -4109.06 2474.5899 6900 4975.6596 -5303.2225 0 -4131.5343 -2154.9094 7000 5178.2449 -5374.4048 0 -4155.011 -7273.1619 7100 5180.3559 -5399.037 0 -4179.1461 -10394.293 7200 4855.2976 -5345.8999 0 -4202.555 -10098.245 7300 4406.6202 -5261.5516 0 -4223.863 -7714.3723 7400 4154.222 -5221.6435 0 -4243.3907 -5972.8979 7500 4266.0483 -5267.2116 0 -4262.6255 -6039.6068 7600 4563.6024 -5357.5974 0 -4282.9421 -9046.0387 7700 4811.2545 -5437.3829 0 -4304.4095 -10132.384 7800 4391.1355 -5360.1371 0 -4326.0949 9020.5955 7900 3461.8602 -5159.1173 0 -4343.9046 15917.19 8000 3299.0849 -5135.8863 0 -4359.0046 21515.212 8100 3772.6008 -5263.6749 0 -4375.2878 28639.817 8200 3824.7385 -5293.6206 0 -4392.9559 16889.117 8300 3157.1401 -5152.1323 0 -4408.6763 12695.593 8400 2932.6081 -5112.8456 0 -4422.2633 10594.298 8500 3055.3394 -5155.3486 0 -4435.8651 1250.0023 8600 3047.0576 -5167.4048 0 -4449.8715 -9185.779 8700 2793.8636 -5121.151 0 -4463.2408 -16835.844 8800 2554.6603 -5076.8787 0 -4475.2971 -21887.066 8900 2673.6187 -5116.5528 0 -4486.9584 -21638.11 9000 3027.6913 -5213.0012 0 -4500.0284 -4988.1125 9100 2964.8736 -5211.9687 0 -4513.7884 11675.526 9200 2845.4772 -5197.0788 0 -4527.0144 16907.033 9300 2685.208 -5171.866 0 -4539.5425 19360.937 9400 2736.2571 -5196.0577 0 -4551.7129 11239.599 9500 2960.1568 -5261.7092 0 -4564.6397 -4773.0048 9600 3177.0562 -5326.7888 0 -4578.6429 -15741.111 9700 3024.5167 -5305.249 0 -4593.0237 -13925.785 9800 3391.7495 -5405.8492 0 -4607.1465 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9273.9866 11900 3507.9967 -5753.2289 0 -4927.1518 6367.608 12000 3871.7946 -5855.9722 0 -4944.2265 1183.639 12100 3769.6917 -5849.6299 0 -4961.9278 -2208.4851 12200 3453.3662 -5791.6989 0 -4978.4864 -3375.6538 12300 3513.5825 -5821.6021 0 -4994.2097 -1857.136 12400 3788.8608 -5903.331 0 -5011.1149 13997.216 12500 3661.7221 -5890.5807 0 -5028.3037 24872.468 12600 3695.5563 -5915.2336 0 -5044.9893 27943.74 12700 4294.3827 -6074.4714 0 -5063.213 19692.908 12800 4771.2412 -6207.8512 0 -5084.3003 2197.1518 12900 5056.4363 -6297.636 0 -5106.9261 -8850.9489 13000 5538.3681 -6435.5224 0 -5131.3253 -16696.787 13100 6228.538 -6625.2095 0 -5158.4885 -18835.13 13200 6761.6291 -6781.267 0 -5189.0115 2696.2178 13300 6275.3456 -6697.3813 0 -5219.6379 38709.83 13400 6349.2495 -6743.5189 0 -5248.3723 46235.865 13500 6964.7213 -6919.5424 0 -5279.462 23147.503 13600 6474.4796 -6835.5785 0 -5310.9422 -3128.3335 13700 5568.5352 -6649.9522 0 -5338.6513 -11289.125 13800 5222.1092 -6593.019 0 -5363.2958 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1970.533 -6825.7 0 -6361.671 -8426.8592 21900 1901.9765 -6818.2477 0 -6370.3627 -9438.1059 22000 1611.4138 -6757.6598 0 -6378.1976 -10183.123 22100 1533.5498 -6741.1478 0 -6380.0214 -4893.7326 22200 1645.7089 -6764.4277 0 -6376.8896 10873.818 22300 1738.7319 -6793.96 0 -6384.5165 25941.074 22400 1669.525 -6782.7333 0 -6389.5869 24014.06 22500 1690.933 -6795.1767 0 -6396.989 5971.0236 22600 1695.3692 -6801.2378 0 -6402.0055 -11989.107 22700 1637.6194 -6794.9642 0 -6409.331 -18522.524 22800 1710.2753 -6819.4997 0 -6416.7572 -14115.078 22900 1731.9783 -6832.3825 0 -6424.5293 -43.066181 23000 1475.7934 -6779.2439 0 -6431.7182 16144.732 23100 1313.6215 -6746.9735 0 -6437.6367 22490.188 23200 1594.3713 -6819.3308 0 -6443.8819 16599.154 23300 1889.4366 -6896.6289 0 -6451.6969 1738.5176 23400 1818.6869 -6888.3256 0 -6460.0539 -11405.696 23500 1615.2061 -6847.9731 0 -6467.618 -16530.266 23600 1575.2549 -6845.4958 0 -6474.5485 -14581.334 23700 1827.6678 -6912.4093 0 -6482.0228 -7992.594 23800 2113.5747 -6988.7079 0 -6490.9948 11.744446 23900 1933.6307 -6955.6236 0 -6500.2845 11507.788 24000 1561.3442 -6875.6819 0 -6508.0103 17746.939 24100 1481.1917 -6863.3758 0 -6514.5789 16922.142 24200 1677.8001 -6916.5479 0 -6521.4528 11818.676 24300 1800.6553 -6953.2821 0 -6529.2566 1704.8206 24400 1696.9169 -6936.5985 0 -6537.0017 -8452.9386 24500 1469.044 -6889.9121 0 -6543.9758 -16069.821 24600 1344.2174 -6866.5868 0 -6550.0451 -17485.191 24700 1532.4582 -6917.0931 0 -6556.2238 -10898.712 24800 1746.1474 -6974.793 0 -6563.6032 557.31053 24900 1571.2554 -6941.1256 0 -6571.1201 11709.374 25000 1347.4706 -6894.705 0 -6577.3972 13663.336 25100 1412.9802 -6916.0661 0 -6583.3319 9132.1538 25200 1516.7634 -6946.9571 0 -6589.7836 3729.7912 25300 1427.2292 -6932.4788 0 -6596.3892 -2567.2369 25400 1213.0334 -6887.7713 0 -6602.1214 -7790.4728 25500 1188.5932 -6887.0361 0 -6607.1415 -9407.619 25600 1355.3839 -6931.8542 0 -6612.683 -5311.1724 25700 1404.8985 -6949.678 0 -6618.8469 1674.7667 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