LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (120.57975 180.30525 38.247682) with tilt (0 -0.25321806 0) 1 by 2 by 1 MPI processor grid reading atoms ... 51360 atoms reading velocities ... 51360 velocities read_data CPU = 0.150 seconds Changing box ... triclinic box = (0 0 0) to (120.57975 180.30525 38.247682) with tilt (0 -0.25321806 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_706622909913_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 33 49 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 23.77 | 24.16 | 24.54 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 51360 0 7674.9845 -456691.49 0 -456691.49 831549.06 11341.501 5079.4159 6604.0366 -12.97651 -10.371144 4734.757 1 51360 0 7384.9434 -456703.41 0 -456703.41 831549.06 11123.357 4533.6266 6497.8462 -24.479285 -10.099786 4874.0309 2 51360 0 7071.258 -456714.31 0 -456714.31 831549.06 10600.755 4349.08 6263.9392 -21.021094 -8.7488067 4653.3374 3 51360 0 6657.8974 -456723.86 0 -456723.86 831549.06 9791.9155 4243.0258 5938.7509 -26.268526 -7.2626705 4190.7828 4 51360 0 6429.8345 -456728.25 0 -456728.25 831549.06 9283.2367 4279.8589 5726.4078 -26.587541 -10.23322 3872.8332 5 51360 0 6123.5376 -456735 0 -456735 831549.06 8779.564 4072.5324 5518.5163 -26.85007 -12.518006 3606.6109 6 51360 0 5975.1483 -456739.77 0 -456739.77 831549.06 8586.7978 3938.6603 5399.987 -23.687746 -10.947478 3529.2834 7 51360 0 5864.2215 -456742.8 0 -456742.8 831549.06 8423.0388 3849.4581 5320.1676 -21.062383 -17.700195 3448.1149 8 51360 0 5910.8487 -456745.54 0 -456745.54 831549.06 8527.0383 3827.7053 5377.8025 -21.59955 -14.698062 3533.7607 9 51360 0 5990.7879 -456748.02 0 -456748.02 831549.06 8667.5228 3846.7465 5458.0944 -24.19083 -11.834762 3633.1963 10 51360 0 5958.2619 -456749.85 0 -456749.85 831549.06 8618.1315 3826.1282 5430.5259 -22.128266 -12.993687 3606.5862 11 51360 0 5887.8286 -456751.34 0 -456751.34 831549.06 8493.2485 3808.1274 5362.1099 -19.533404 -15.535856 3527.9154 12 51360 0 5816.4063 -456752.85 0 -456752.85 831549.06 8351.0576 3809.446 5288.7153 -19.381957 -17.048124 3433.1125 13 51360 0 5745.0778 -456754.32 0 -456754.32 831549.06 8205.1838 3809.8412 5220.2082 -19.506327 -17.106151 3338.0002 14 51360 0 5691.6931 -456756.47 0 -456756.47 831549.06 8078.5188 3831.1553 5165.4052 -21.530139 -13.450368 3251.0135 15 51360 0 5607.9512 -456759.18 0 -456759.18 831549.06 7871.6551 3877.4389 5074.7597 -21.169215 -1.5772339 3105.3781 16 51360 0 5443.7538 -456762.25 0 -456762.25 831549.06 7581.1189 3832.3244 4917.8179 -20.816219 -6.9709101 2915.1581 17 51360 0 5345.6946 -456764.41 0 -456764.41 831549.06 7407.7516 3797.5536 4831.7786 -18.774661 -12.426843 2804.328 18 51360 0 5283.7734 -456765.83 0 -456765.83 831549.06 7302.9491 3768.2742 4780.0969 -18.435323 -11.835642 2746.0573 19 51360 0 5258.0602 -456766.64 0 -456766.64 831549.06 7262.3536 3753.2036 4758.6234 -19.13193 -11.462794 2727.0514 20 51360 0 5233.8967 -456767.45 0 -456767.45 831549.06 7222.4785 3746.133 4733.0785 -19.606381 -12.999438 2706.153 21 51360 0 5222.0271 -456768.29 0 -456768.29 831549.06 7201.6002 3744.0031 4720.478 -18.737786 -14.212792 2695.4787 22 51360 0 5188.8249 -456768.7 0 -456768.7 831549.06 7156.1087 3720.7505 4689.6156 -18.365145 -12.862686 2670.7429 23 51360 0 5174.2408 -456769.25 0 -456769.25 831549.06 7132.9757 3712.7341 4677.0126 -17.433246 -12.0539 2660.0589 24 51360 0 5163.3747 -456769.64 0 -456769.64 831549.06 7107.7698 3713.0667 4669.2877 -18.466477 -11.229602 2646.9415 25 51360 0 5166.1553 -456770 0 -456770 831549.06 7091.7268 3739.0877 4667.6514 -16.376892 -12.162687 2634.0114 26 51360 0 5134.0968 -456770.67 0 -456770.67 831549.06 7051.0554 3711.9116 4639.3233 -16.486435 -11.880109 2611.7169 27 51360 0 5109.8283 -456771.39 0 -456771.39 831549.06 7017.9386 3692.0073 4619.539 -16.158292 -14.343322 2594.0115 28 51360 0 5083.7513 -456771.98 0 -456771.98 831549.06 6975.9726 3682.0784 4593.203 -14.663793 -11.704044 2570.3001 29 51360 0 5085.1248 -456772.68 0 -456772.68 831549.06 6971.3046 3685.8035 4598.2663 -17.103356 -8.4076089 2572.4443 30 51360 0 5060.1762 -456773.66 0 -456773.66 831549.06 6932.3369 3665.4201 4582.7717 -15.995929 -9.2214488 2557.6294 31 51360 0 5039.9487 -456774.19 0 -456774.19 831549.06 6906.4584 3645.2803 4568.1074 -14.22138 -8.8980255 2546.0827 32 51360 0 5030.5611 -456774.72 0 -456774.72 831549.06 6882.3164 3657.743 4551.6238 -11.94064 -14.205756 2521.7984 33 51360 0 5040.7475 -456775.16 0 -456775.16 831549.06 6887.5405 3680.3939 4554.308 -11.755962 -17.089176 2518.7402 34 51360 0 5004.8816 -456775.79 0 -456775.79 831549.06 6845.1568 3632.2683 4537.2196 -13.542271 -8.3154444 2511.4591 35 51360 0 5023.0039 -456776.44 0 -456776.44 831549.06 6869.6434 3637.413 4561.9552 -13.130496 -3.9952526 2536.8277 36 51360 0 4990.8299 -456777.14 0 -456777.14 831549.06 6831.7076 3604.0368 4536.7453 -16.632632 -3.4205768 2516.3843 37 51360 0 4987.5884 -456777.43 0 -456777.43 831549.06 6833.1392 3593.7143 4535.9117 -15.423106 -5.178229 2518.957 38 51360 0 4995.0159 -456777.61 0 -456777.61 831549.06 6839.0401 3602.5229 4543.4846 -14.781493 -7.0137632 2521.826 39 51360 0 5039.3252 -456777.95 0 -456777.95 831549.06 6896.0213 3639.6176 4582.3367 -12.418629 -11.83879 2552.2587 40 51360 0 5082.246 -456778.45 0 -456778.45 831549.06 6971.1112 3653.2419 4622.3848 -13.28683 -14.139342 2594.8226 41 51360 0 5091.4515 -456778.78 0 -456778.78 831549.06 7001.39 3637.9189 4635.0458 -14.726879 -12.691513 2613.4738 42 51360 0 5077.6598 -456779.36 0 -456779.36 831549.06 6992.8717 3610.3417 4629.7659 -13.229517 -11.655422 2617.6559 43 51360 0 5073.5064 -456779.77 0 -456779.77 831549.06 6989.7616 3603.9607 4626.7968 -12.850092 -11.616844 2620.6151 44 51360 0 5070.3485 -456780.11 0 -456780.11 831549.06 6978.4173 3610.8753 4621.753 -15.565725 -8.094436 2612.0687 45 51360 0 5061.6754 -456780.46 0 -456780.46 831549.06 6970.151 3600.6371 4614.238 -16.485119 -6.3375434 2609.7727 46 51360 0 5048.9687 -456780.77 0 -456780.77 831549.06 6959.3457 3581.3856 4606.1748 -15.336415 -7.996556 2607.156 47 51360 0 5052.6761 -456781.05 0 -456781.05 831549.06 6965.487 3581.227 4611.3143 -13.26793 -9.9536886 2612.7801 48 51360 0 5082.7347 -456781.36 0 -456781.36 831549.06 7003.7073 3604.9126 4639.584 -11.969593 -11.870912 2636.9833 49 51360 0 5128.2433 -456781.72 0 -456781.72 831549.06 7061.0707 3644.8804 4678.7787 -13.245044 -12.491667 2665.5754 50 51360 0 5139.3166 -456782.12 0 -456782.12 831549.06 7083.0075 3642.4183 4692.5242 -15.374705 -12.244414 2674.1043 51 51360 0 5082.8466 -456782.89 0 -456782.89 831549.06 7014.1929 3585.64 4648.7069 -13.706702 -10.798735 2632.5018 52 51360 0 5052.9918 -456783.58 0 -456783.58 831549.06 6981.5423 3559.4078 4618.0253 -13.214622 -6.2926688 2625.358 53 51360 0 5042.4173 -456783.91 0 -456783.91 831549.06 6947.6393 3573.137 4606.4757 -13.462994 -7.2965567 2604.5408 54 51360 0 5036.4482 -456784.12 0 -456784.12 831549.06 6926.2458 3582.3407 4600.7582 -13.314001 -8.1187186 2589.5774 55 51360 0 5027.6948 -456784.23 0 -456784.23 831549.06 6922.4481 3567.3595 4593.277 -13.512664 -7.7415903 2588.6796 56 51360 0 5015.7892 -456784.35 0 -456784.35 831549.06 6915.6366 3549.1795 4582.5516 -14.013539 -8.6593661 2584.6977 57 51360 0 5010.0732 -456784.49 0 -456784.49 831549.06 6907.6286 3546.713 4575.878 -13.942263 -9.0811626 2578.1455 58 51360 0 5003.9601 -456784.94 0 -456784.94 831549.06 6855.2483 3591.3926 4565.2393 -13.076564 -11.527123 2542.2943 59 51360 0 4979.7643 -456785.38 0 -456785.38 831549.06 6802.9526 3592.7874 4543.5528 -12.829615 -13.092696 2508.4703 60 51360 0 4914.7096 -456786.05 0 -456786.05 831549.06 6748.3993 3502.9485 4492.7809 -13.546695 -7.7736509 2481.2034 61 51360 0 4893.1818 -456786.5 0 -456786.5 831549.06 6716.4744 3491.0537 4472.0174 -13.152396 -7.3998848 2459.5237 62 51360 0 4890.5156 -456786.94 0 -456786.94 831549.06 6684.73 3520.8333 4465.9836 -11.873787 -8.3884058 2436.9089 63 51360 0 4886.6136 -456787.26 0 -456787.26 831549.06 6664.7087 3533.8241 4461.308 -11.469486 -10.478179 2424.7398 64 51360 0 4858.7061 -456787.76 0 -456787.76 831549.06 6643.5976 3491.806 4440.7147 -11.771941 -10.884262 2418.5091 65 51360 0 4850.1015 -456788.12 0 -456788.12 831549.06 6649.3544 3463.1032 4437.8469 -12.845754 -8.7903748 2427.0408 66 51360 0 4847.848 -456788.41 0 -456788.41 831549.06 6637.5771 3470.234 4435.7329 -12.997992 -6.3517799 2420.0683 67 51360 0 4846.4947 -456788.7 0 -456788.7 831549.06 6615.0704 3493.2322 4431.1814 -11.798856 -5.6088804 2403.7269 68 51360 0 4846.7167 -456789.03 0 -456789.03 831549.06 6601.937 3508.7727 4429.4402 -9.5025934 -8.9162933 2395.132 69 51360 0 4837.6705 -456789.27 0 -456789.27 831549.06 6609.3372 3479.3445 4424.3298 -9.3044973 -10.403626 2404.9351 70 51360 0 4814.1986 -456789.47 0 -456789.47 831549.06 6589.8662 3445.5309 4407.1988 -12.146351 -7.2060536 2396.9048 71 51360 0 4807.6929 -456789.65 0 -456789.65 831549.06 6584.4661 3435.686 4402.9266 -14.565421 -5.8723753 2395.3887 72 51360 0 4813.1371 -456789.81 0 -456789.81 831549.06 6573.5042 3462.0746 4403.8325 -12.952594 -7.9047346 2384.0779 73 51360 0 4821.8216 -456789.97 0 -456789.97 831549.06 6574.588 3483.2043 4407.6723 -9.7596229 -10.537982 2380.6452 74 51360 0 4808.1828 -456790.12 0 -456790.12 831549.06 6569.8299 3456.4825 4398.2358 -10.012461 -9.7029369 2381.1639 75 51360 0 4802.1347 -456790.2 0 -456790.2 831549.06 6566.4729 3445.0617 4394.8694 -10.965943 -8.1689324 2381.1934 76 51360 0 4801.5498 -456790.34 0 -456790.34 831549.06 6565.3837 3442.6763 4396.5895 -13.291113 -5.6379175 2383.6979 77 51360 0 4808.731 -456790.5 0 -456790.5 831549.06 6576.057 3447.03 4403.106 -14.778577 -3.5506509 2391.5719 78 51360 0 4791.286 -456790.76 0 -456790.76 831549.06 6562.3454 3422.8907 4388.6219 -13.26422 -5.8363124 2385.1144 79 51360 0 4787.1022 -456791.03 0 -456791.03 831549.06 6557.6937 3419.3178 4384.2953 -10.730284 -8.9800428 2382.0276 80 51360 0 4788.0542 -456791.3 0 -456791.3 831549.06 6552.7443 3426.8233 4384.5948 -9.7741665 -9.0558081 2378.4089 81 51360 0 4788.7963 -456791.51 0 -456791.51 831549.06 6547.835 3433.1802 4385.3738 -11.834291 -9.1242617 2374.9616 82 51360 0 4792.8611 -456791.68 0 -456791.68 831549.06 6553.7607 3436.0044 4388.8184 -13.361987 -9.4170727 2378.2517 83 51360 0 4778.6856 -456791.94 0 -456791.94 831549.06 6546.9342 3411.5484 4377.5742 -13.689919 -7.6535123 2378.2371 84 51360 0 4766.5637 -456792.15 0 -456792.15 831549.06 6534.8439 3397.2858 4367.5615 -11.938269 -8.1455364 2372.3062 85 51360 0 4768.4189 -456792.24 0 -456792.24 831549.06 6531.671 3404.5037 4369.0821 -11.602191 -7.8989173 2369.5844 86 51360 0 4771.866 -456792.35 0 -456792.35 831549.06 6531.196 3411.6444 4372.7576 -12.105612 -6.9801289 2369.8908 87 51360 0 4760.1593 -456792.48 0 -456792.48 831549.06 6530.6766 3384.7988 4365.0026 -11.980332 -7.2886926 2374.2342 88 51360 0 4756.3768 -456792.71 0 -456792.71 831549.06 6547.4446 3358.1294 4363.5565 -11.798123 -8.9820815 2389.1088 89 51360 0 4746.5912 -456793.58 0 -456793.58 831549.06 6522.3623 3366.9348 4350.4765 -9.9890976 -15.023919 2369.158 90 51360 0 4749.4149 -456794.54 0 -456794.54 831549.06 6505.7698 3391.7807 4350.6943 -9.5417353 -15.260075 2356.2287 91 51360 0 4717.1444 -456795.58 0 -456795.58 831549.06 6464.5761 3362.75 4324.107 -9.5736214 -9.8277751 2334.9576 92 51360 0 4670.2023 -456796.72 0 -456796.72 831549.06 6433.1825 3286.3561 4291.0682 -10.497963 -4.0828881 2327.2399 93 51360 0 4648.7956 -456797.53 0 -456797.53 831549.06 6416.7177 3251.1536 4278.5156 -11.706531 -1.9920436 2324.8549 94 51360 0 4654.6469 -456798.16 0 -456798.16 831549.06 6410.5544 3274.5447 4278.8416 -11.646359 -2.2320168 2318.4221 95 51360 0 4658.5707 -456798.88 0 -456798.88 831549.06 6408.8059 3291.5858 4275.3204 -10.146124 -4.9312602 2312.4978 96 51360 0 4617.4742 -456799.58 0 -456799.58 831549.06 6375.9525 3232.7988 4243.6712 -11.698874 -4.3962416 2298.1697 97 51360 0 4608.5691 -456799.89 0 -456799.89 831549.06 6370.1503 3216.1655 4239.3914 -11.77915 -4.9419201 2298.3868 98 51360 0 4604.3141 -456800.17 0 -456800.17 831549.06 6357.2653 3218.0757 4237.6012 -10.377672 -7.0759107 2292.5339 99 51360 0 4604.716 -456800.26 0 -456800.26 831549.06 6356.4643 3219.4329 4238.2508 -9.7027934 -8.030695 2293.4673 100 51360 0 4600.4586 -456800.32 0 -456800.32 831549.06 6353.9606 3212.3853 4235.0298 -10.108975 -7.9278287 2292.8704 101 51360 0 4595.4149 -456800.4 0 -456800.4 831549.06 6351.1507 3205.3889 4229.7051 -11.1125 -6.2720947 2290.8538 102 51360 0 4595.81 -456800.45 0 -456800.45 831549.06 6347.7266 3211.5831 4228.1201 -13.055239 -5.1331109 2285.9162 103 51360 0 4597.5235 -456800.5 0 -456800.5 831549.06 6345.5829 3217.765 4229.2225 -12.690195 -5.2128672 2283.5427 104 51360 0 4602.3937 -456800.69 0 -456800.69 831549.06 6344.593 3229.6262 4232.9618 -9.1959096 -7.2718014 2280.7879 105 51360 0 4600.6096 -456800.92 0 -456800.92 831549.06 6345.9924 3224.5503 4231.2862 -6.3100633 -9.0735321 2280.8858 106 51360 0 4586.3692 -456801.04 0 -456801.04 831549.06 6338.2743 3199.4025 4221.4308 -7.5190804 -8.9453999 2280.345 107 51360 0 4583.5141 -456801.11 0 -456801.11 831549.06 6335.9208 3194.6192 4220.0024 -9.554751 -8.2248844 2280.2348 108 51360 0 4587.3914 -456801.16 0 -456801.16 831549.06 6341.0414 3198.9194 4222.2135 -11.667252 -6.6200979 2283.2623 109 51360 0 4586.0452 -456801.21 0 -456801.21 831549.06 6342.0902 3194.5077 4221.5378 -12.529766 -5.3520021 2285.4109 110 51360 0 4590.4507 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2229.1292 723 51360 0 4337.8418 -456814.05 0 -456814.05 831549.06 6226.8856 2776.8038 4009.8359 -6.7216168 -4.4650243 2229.1186 724 51360 0 4337.8378 -456814.05 0 -456814.05 831549.06 6226.8782 2776.8095 4009.8256 -6.7120756 -4.4638082 2229.1036 725 51360 0 4337.8488 -456814.05 0 -456814.05 831549.06 6226.879 2776.8333 4009.8339 -6.7069535 -4.4649553 2229.1029 726 51360 0 4337.8532 -456814.05 0 -456814.05 831549.06 6226.8804 2776.8402 4009.8391 -6.7053608 -4.4626271 2229.104 727 51360 0 4337.8407 -456814.05 0 -456814.05 831549.06 6226.8843 2776.8037 4009.834 -6.7089654 -4.4545118 2229.1122 728 51360 0 4337.8312 -456814.05 0 -456814.05 831549.06 6226.8885 2776.7755 4009.8297 -6.7101343 -4.4443903 2229.1194 729 51360 0 4337.8442 -456814.05 0 -456814.05 831549.06 6226.8907 2776.8056 4009.8364 -6.7055998 -4.4483455 2229.1155 730 51360 0 4337.8487 -456814.05 0 -456814.05 831549.06 6226.8914 2776.8167 4009.8381 -6.7037234 -4.4521295 2229.113 731 51360 0 4337.85 -456814.05 0 -456814.05 831549.06 6226.8871 2776.8268 4009.836 -6.6999722 -4.4564021 2229.1068 732 51360 0 4337.8487 -456814.05 0 -456814.05 831549.06 6226.8826 2776.8309 4009.8327 -6.6965427 -4.4614123 2229.1013 733 51360 0 4337.8459 -456814.05 0 -456814.05 831549.06 6226.8865 2776.8174 4009.8338 -6.697279 -4.4588075 2229.1067 734 51360 0 4337.8412 -456814.05 0 -456814.05 831549.06 6226.8924 2776.7953 4009.8359 -6.6980922 -4.4503262 2229.1162 735 51360 0 4337.842 -456814.05 0 -456814.05 831549.06 6226.8912 2776.7992 4009.8356 -6.6976802 -4.4486603 2229.1148 736 51360 0 4337.8473 -456814.05 0 -456814.05 831549.06 6226.8891 2776.8186 4009.8343 -6.6975472 -4.450832 2229.1076 737 51360 0 4337.8498 -456814.05 0 -456814.05 831549.06 6226.8879 2776.828 4009.8334 -6.6972774 -4.4516329 2229.1037 738 51360 0 4337.8454 -456814.05 0 -456814.05 831549.06 6226.8884 2776.8146 4009.8333 -6.6970602 -4.4522917 2229.1074 739 51360 0 4337.838 -456814.05 0 -456814.05 831549.06 6226.8902 2776.7911 4009.8328 -6.6941694 -4.4518879 2229.1139 740 51360 0 4337.8348 -456814.05 0 -456814.05 831549.06 6226.8847 2776.7894 4009.8303 -6.6880036 -4.4517635 2229.1096 741 51360 0 4337.8446 -456814.05 0 -456814.05 831549.06 6226.8817 2776.823 4009.8289 -6.6842864 -4.4480418 2229.0969 742 51360 0 4337.8638 -456814.05 0 -456814.05 831549.06 6226.8891 2776.8713 4009.831 -6.6870103 -4.4411152 2229.085 743 51360 0 4337.861 -456814.05 0 -456814.05 831549.06 6226.9013 2776.8517 4009.83 -6.6936243 -4.4266315 2229.0915 744 51360 0 4337.7758 -456814.05 0 -456814.05 831549.06 6226.8813 2776.6532 4009.7931 -6.6861965 -4.3922626 2229.1073 745 51360 0 4337.6728 -456814.05 0 -456814.05 831549.06 6226.8064 2776.4836 4009.7284 -6.6122611 -4.369785 2229.0668 746 51360 0 4337.7463 -456814.05 0 -456814.05 831549.06 6226.7892 2776.7318 4009.7179 -6.4646866 -4.3780206 2228.9458 747 51360 0 4337.7965 -456814.05 0 -456814.05 831549.06 6226.8164 2776.852 4009.7212 -6.4414726 -4.3546414 2228.9053 748 51360 0 4337.7927 -456814.05 0 -456814.05 831549.06 6226.8303 2776.8373 4009.7104 -6.4594487 -4.3141263 2228.9018 749 51360 0 4337.7727 -456814.05 0 -456814.05 831549.06 6226.828 2776.7905 4009.6996 -6.4770848 -4.2934003 2228.9062 750 51360 0 4337.7539 -456814.05 0 -456814.05 831549.06 6226.8152 2776.7508 4009.6957 -6.4808253 -4.2855745 2228.9111 751 51360 0 4337.7503 -456814.05 0 -456814.05 831549.06 6226.8078 2776.7447 4009.6985 -6.4690876 -4.2806368 2228.9106 752 51360 0 4337.761 -456814.05 0 -456814.05 831549.06 6226.8117 2776.7715 4009.6998 -6.44482 -4.282526 2228.8992 753 51360 0 4337.7685 -456814.05 0 -456814.05 831549.06 6226.8191 2776.7935 4009.6929 -6.4271326 -4.2848547 2228.8851 754 51360 0 4337.76 -456814.05 0 -456814.05 831549.06 6226.8133 2776.7807 4009.6861 -6.4363645 -4.2829676 2228.8826 755 51360 0 4337.7586 -456814.05 0 -456814.05 831549.06 6226.8108 2776.7805 4009.6845 -6.4428663 -4.2799897 2228.8801 756 51360 0 4337.7603 -456814.05 0 -456814.05 831549.06 6226.8118 2776.7837 4009.6854 -6.4440202 -4.2787015 2228.8796 757 51360 0 4337.7603 -456814.05 0 -456814.05 831549.06 6226.8118 2776.7837 4009.6854 -6.4440202 -4.2787015 2228.8796 Loop time of 304.421 on 2 procs for 757 steps with 51360 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -456691.48553675 -456814.052527258 -456814.052527258 Force two-norm initial, final = 54.784416 0.0036488773 Force max component initial, final = 4.2534408 0.00033723464 Final line search alpha, max atom move = 0.00048828125 1.6466535e-07 Iterations, force evaluations = 757 5047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.41 | 292.63 | 299.85 | 42.2 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.727 | 9.9296 | 17.132 | 228.6 | 3.26 Output | 0.19161 | 0.19877 | 0.20593 | 1.6 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.665 | | | 0.55 Nlocal: 25680 ave 26316 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 21680 ave 22324 max 21036 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.87586e+06 ave 2.94658e+06 max 2.80514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5751720 Ave neighs/atom = 111.98832 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 33 49 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 757 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 24.03 | 24.22 | 24.41 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 757 51360 0 4337.7603 -456814.05 0 -456814.05 831549.06 6226.8118 2776.7837 4009.6854 -6.4440202 -4.2787015 2228.8796 758 51360 0 3805.0196 -456814.81 0 -456814.81 831703.07 5583.428 2339.5401 3492.0907 -6.4426064 -2.4484969 1747.2305 759 51360 0 3221.2185 -456815.48 0 -456815.48 831873.11 4877.2334 1860.7897 2925.6325 -6.4070944 -1.1332847 1273.176 760 51360 0 2659.3841 -456815.97 0 -456815.97 832037.93 4194.0907 1402.5502 2381.5115 -6.3407959 -0.43730892 877.8819 761 51360 0 2123.211 -456816.34 0 -456816.34 832196.18 3535.6593 970.32822 1863.6454 -6.2496917 -0.1246639 560.11783 762 51360 0 1617.9822 -456816.6 0 -456816.6 832346.08 2904.7538 571.52798 1377.6647 -6.1365348 -0.018514251 317.76417 763 51360 0 1151.3142 -456816.78 0 -456816.78 832485.13 2305.7965 216.42286 931.72316 -5.9999392 0.00052806832 147.29667 764 51360 0 734.38852 -456816.9 0 -456816.9 832609.79 1745.607 -80.266267 537.82479 -5.8331482 -0.0020887105 42.917207 765 51360 0 383.96053 -456816.98 0 -456816.98 832714.81 1234.6859 -296.81489 214.0106 -5.6214853 -0.0036061291 -4.9494736 766 51360 0 125.18099 -456817.04 0 -456817.04 832792.43 788.88772 -400.84312 -12.50163 -5.3355236 -0.0046187906 -12.256296 767 51360 0 -7.3692506 -456817.08 0 -456817.08 832831.97 429.90054 -348.15492 -103.85337 -4.9127966 -0.0043469509 -4.0201613 768 51360 0 5.4443251 -456817.11 0 -456817.11 832827.55 168.8726 -115.5096 -37.030021 -4.1985476 -0.004165193 -5.8665036 769 51360 0 -8.1101933 -456817.11 0 -456817.11 832831.5 26.094125 -30.726711 -19.697994 -3.4182214 0.0048524896 11.694439 770 51360 0 -2.6694223 -456817.11 0 -456817.11 832829.77 22.875306 -19.357209 -11.526363 -3.2355456 -0.013193653 -2.8659963 771 51360 0 3.5562244 -456817.11 0 -456817.11 832827.91 10.90079 -1.0276596 0.7955427 -2.6826966 0.074185577 6.9388476 772 51360 0 2.126874 -456817.11 0 -456817.11 832828.31 5.3371592 0.29869119 0.74477142 -2.4876587 -0.074521305 0.99681833 773 51360 0 -0.48826698 -456817.11 0 -456817.11 832829.09 1.3210165 -1.4763874 -1.30943 -2.2687899 0.24037588 -1.1824006 774 51360 0 -1.5530683 -456817.11 0 -456817.11 832829.41 -1.4073923 -1.6131015 -1.638711 -1.8201612 -0.80998709 0.27019011 775 51360 0 -0.77731059 -456817.11 0 -456817.11 832829.18 -1.667857 -0.26308052 -0.40099425 -1.5181824 1.1826199 0.70698395 776 51360 0 1.207646 -456817.11 0 -456817.11 832828.58 -1.2984496 2.6203986 2.3009889 -0.78117053 1.1000058 0.45720918 777 51360 0 0.98979469 -456817.11 0 -456817.11 832828.64 -1.4090095 2.3421397 2.036254 -0.66350001 -0.12435405 0.20149396 778 51360 0 -1.7603291 -456817.11 0 -456817.11 832829.47 -2.0794384 -1.5857485 -1.6158004 -0.52829029 0.67136703 -0.73530608 779 51360 0 -1.8020775 -456817.11 0 -456817.11 832829.49 -1.0259993 -2.2597436 -2.1204896 -0.38327659 -0.6205111 -0.27303436 780 51360 0 -0.29645117 -456817.11 0 -456817.11 832829.04 1.0939741 -1.1109925 -0.87233519 -0.31398906 0.31282168 0.46830251 781 51360 0 2.0301264 -456817.11 0 -456817.11 832828.33 2.8999066 1.5552869 1.6351857 -0.09398147 -1.3244255 -0.7006229 782 51360 0 3.859363 -456817.11 0 -456817.11 832827.77 3.9488642 3.8755913 3.7536335 0.1030075 -0.77215984 -1.5261311 783 51360 0 1.9119393 -456817.11 0 -456817.11 832828.37 1.6804738 2.100254 1.9550903 0.13240098 1.6187694 0.024501682 784 51360 0 -0.57708066 -456817.11 0 -456817.11 832829.12 -0.98869804 -0.30330751 -0.43923643 0.26000758 -0.20561841 1.0577854 785 51360 0 -1.6439179 -456817.11 0 -456817.11 832829.44 -2.1525817 -1.3205153 -1.4586566 0.29292792 -0.5249676 -0.72320286 786 51360 0 -0.47261085 -456817.11 0 -456817.11 832829.08 -0.73015027 -0.34680997 -0.3408723 0.207819 1.9190478 -1.0592077 787 51360 0 7.2655245 -456817.11 0 -456817.11 832826.76 8.8494231 5.9976543 6.9494962 0.15048759 1.7676885 0.82305979 788 51360 0 6.9771319 -456817.11 0 -456817.11 832826.85 9.3361233 5.1568323 6.4384403 0.25939168 -3.1185788 0.94757103 789 51360 0 -4.2734314 -456817.11 0 -456817.11 832830.24 -1.13626 -6.5325907 -5.1514435 -0.017346357 0.21568041 -1.3190721 790 51360 0 0.54894296 -456817.11 0 -456817.11 832828.84 -1.9771179 2.820244 0.80370278 -0.63509518 3.4869837 12.594614 791 51360 0 12.626437 -456817.11 0 -456817.11 832825.24 -5.8632304 27.485704 16.256837 -1.7822058 -2.1487315 24.994128 792 51360 0 19.958594 -456817.11 0 -456817.11 832822.96 -18.030468 49.991334 27.914915 -3.4317627 -4.5568979 12.158398 793 51360 0 -2.0579253 -456817.11 0 -456817.11 832829.52 -29.23893 19.072777 3.9923764 -3.8648804 13.38537 -11.77841 794 51360 0 -17.594132 -456817.11 0 -456817.11 832834.2 -30.204349 -8.2897388 -14.288309 -3.0589639 -2.109655 -17.432034 795 51360 0 -12.497097 -456817.11 0 -456817.11 832832.74 -17.688394 -9.0598146 -10.743081 -2.8316724 -2.6195101 -2.8346702 796 51360 0 -3.2934586 -456817.11 0 -456817.11 832829.99 -7.0036602 -0.8929498 -1.9837659 -2.8975017 4.2052398 0.90026171 797 51360 0 0.76918908 -456817.11 0 -456817.11 832828.77 -2.0983328 2.5945759 1.8113242 -2.6946269 1.7116949 1.6666126 798 51360 0 0.44468555 -456817.11 0 -456817.11 832828.86 -2.1190525 2.0804745 1.3726347 -2.5325901 -0.73475208 0.52905126 799 51360 0 -0.25885631 -456817.11 0 -456817.11 832829.06 -1.7999493 0.72259207 0.30078835 -2.3058248 0.20769162 -1.1899656 800 51360 0 -0.5571193 -456817.11 0 -456817.11 832829.17 0.21491658 -1.0939618 -0.7923127 -1.6848956 -0.024790763 0.53360252 801 51360 0 1.839967 -456817.11 0 -456817.11 832828.43 4.0921543 0.4304148 0.99733192 -0.22044115 0.10266662 -1.9861408 802 51360 0 3.6158535 -456817.11 0 -456817.11 832827.9 7.917166 1.0054737 1.9249209 2.7284339 -0.25333182 -1.364017 803 51360 0 0.088351535 -456817.11 0 -456817.11 832828.98 3.608084 -2.0311913 -1.3118381 3.4267967 0.67237861 1.4250266 804 51360 0 -1.6148169 -456817.11 0 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-0.64319157 -3.4935117 -3.3289992 0.63583265 1.2346036 -1.4814684 1644 51360 0 -3.887987 -456817.2 0 -456817.2 832842.78 0.44657318 -6.2627863 -5.8477478 2.1161712 0.87387161 -0.61747736 1645 51360 0 -1.4656658 -456817.2 0 -456817.2 832842.05 2.4514125 -3.6194559 -3.2289538 2.3771065 -1.3573733 0.27510562 1646 51360 0 2.0939472 -456817.2 0 -456817.2 832840.98 4.3265723 0.87441079 1.0808584 2.25582 1.6681042 0.50005033 1647 51360 0 3.3529369 -456817.2 0 -456817.2 832840.6 4.4188384 2.7856846 2.8542875 2.1969484 1.4143465 0.32699179 1648 51360 0 1.7752923 -456817.2 0 -456817.2 832841.07 2.6073204 1.3425699 1.3759865 2.1932737 -1.0264644 0.022926856 1649 51360 0 -0.47642676 -456817.2 0 -456817.2 832841.75 0.011969786 -0.7170117 -0.72423836 2.0117011 -0.4969771 -0.2407577 1650 51360 0 -0.14328683 -456817.2 0 -456817.2 832841.65 0.25415266 -0.34400475 -0.34000841 1.8663577 0.72793853 0.044405136 1651 51360 0 -0.14328683 -456817.2 0 -456817.2 832841.65 0.25415266 -0.34400475 -0.34000841 1.8663577 0.72793853 0.044405136 Loop time of 397.847 on 2 procs for 894 steps with 51360 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -456814.052527263 -456817.200635194 -456817.200635194 Force two-norm initial, final = 5491.1692 1.9963144 Force max component initial, final = 3646.9801 1.7831222 Final line search alpha, max atom move = 6.0492359e-09 1.0786527e-08 Iterations, force evaluations = 894 6559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.18 | 380.93 | 387.68 | 34.6 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5496 | 10.267 | 16.985 | 209.6 | 2.58 Output | 0.20809 | 0.21564 | 0.2232 | 1.6 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.438 | | | 1.62 Nlocal: 25680 ave 26072 max 25288 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 21732 ave 22142 max 21322 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.87548e+06 ave 2.91938e+06 max 2.83158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5750968 Ave neighs/atom = 111.97368 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:11:43