LAMMPS (2 Aug 2023 - Update 1) 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 (48.031066 74.687578 16.624546) with tilt (0 -0.48077313 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms reading velocities ... 3960 velocities read_data CPU = 1.003 seconds Changing box ... triclinic box = (0 0 0) to (48.031066 74.687578 16.624546) with tilt (0 -0.48077313 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_601539325066_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 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 12 19 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.387 | 5.387 | 5.388 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3960 0 5702.7951 -22824.759 0 -22824.759 59637.631 7196.4246 4470.4055 5441.5551 1331.3925 52.389609 146.47602 1 3960 0 5687.9481 -22825.199 0 -22825.199 59637.631 7201.5889 4459.2156 5403.0398 1352.4348 54.234848 148.22731 2 3960 0 5897.0112 -22825.801 0 -22825.801 59637.631 7407.4088 4623.6965 5659.9284 1372.5325 64.409929 140.61485 3 3960 0 5963.5551 -22826.092 0 -22826.092 59637.631 7494.8688 4685.9057 5709.8907 1389.4201 73.710074 137.45693 4 3960 0 5877.2659 -22826.277 0 -22826.277 59637.631 7416.691 4587.9053 5627.2013 1404.8111 86.365294 134.80337 5 3960 0 5835.8578 -22826.42 0 -22826.42 59637.631 7385.2176 4525.7289 5596.6269 1418.3928 99.306952 130.4839 6 3960 0 5832.3397 -22826.628 0 -22826.628 59637.631 7433.0532 4498.4859 5565.48 1458.611 119.09936 119.88668 7 3960 0 5884.2477 -22826.789 0 -22826.789 59637.631 7506.2686 4530.4068 5616.0678 1470.7696 127.64791 110.16296 8 3960 0 5905.4984 -22826.866 0 -22826.866 59637.631 7536.1376 4538.5204 5641.8371 1471.1144 128.46085 106.04208 9 3960 0 5894.4868 -22826.925 0 -22826.925 59637.631 7547.2678 4518.0878 5618.1048 1475.6223 125.09864 103.91436 10 3960 0 5896.2449 -22827.061 0 -22827.061 59637.631 7601.4868 4467.7335 5619.5145 1485.7853 117.70638 91.991519 11 3960 0 5875.2247 -22827.195 0 -22827.195 59637.631 7636.4925 4404.6493 5584.5323 1512.6241 114.43092 85.236347 12 3960 0 5774.711 -22827.423 0 -22827.423 59637.631 7595.4605 4266.3699 5462.3028 1561.0044 112.82053 88.709068 13 3960 0 5705.297 -22827.57 0 -22827.57 59637.631 7563.3474 4169.9336 5382.61 1606.8821 117.5052 98.243186 14 3960 0 5683.5126 -22827.616 0 -22827.616 59637.631 7563.2444 4140.405 5346.8884 1638.259 122.32386 105.82805 15 3960 0 5682.6726 -22827.677 0 -22827.677 59637.631 7566.8741 4139.8134 5341.3304 1643.9383 122.57134 107.16933 16 3960 0 5709.6224 -22827.755 0 -22827.755 59637.631 7593.5222 4167.8434 5367.5016 1645.2002 123.28267 111.60475 17 3960 0 5714.8497 -22827.777 0 -22827.777 59637.631 7601.7851 4171.7801 5370.9837 1650.0151 123.17765 114.79661 18 3960 0 5737.7064 -22827.843 0 -22827.843 59637.631 7648.0079 4190.4142 5374.6971 1679.6012 125.04416 135.60827 19 3960 0 5762.157 -22827.895 0 -22827.895 59637.631 7695.8564 4208.847 5381.7677 1715.0474 129.05524 155.57829 20 3960 0 5750.0374 -22827.938 0 -22827.938 59637.631 7685.4753 4192.9908 5371.6462 1719.6761 128.09374 155.98721 21 3960 0 5719.0318 -22827.981 0 -22827.981 59637.631 7663.1095 4155.7332 5338.2528 1732.303 125.88039 158.05385 22 3960 0 5698.037 -22828.011 0 -22828.011 59637.631 7650.8774 4128.3283 5314.9053 1745.9172 124.03518 160.43302 23 3960 0 5683.0714 -22828.04 0 -22828.04 59637.631 7653.036 4107.1923 5288.9859 1768.4063 122.05731 165.67468 24 3960 0 5677.9339 -22828.085 0 -22828.085 59637.631 7679.6277 4086.6748 5267.4993 1817.6632 120.17628 177.09678 25 3960 0 5684.4672 -22828.149 0 -22828.149 59637.631 7712.4861 4076.5123 5264.4032 1856.7913 117.64407 184.93226 26 3960 0 5695.496 -22828.213 0 -22828.213 59637.631 7763.2111 4067.0514 5256.2254 1904.9457 114.13367 194.07873 27 3960 0 5693.6241 -22828.289 0 -22828.289 59637.631 7782.4143 4054.2674 5244.1907 1927.1153 113.42851 198.19604 28 3960 0 5698.4023 -22828.315 0 -22828.315 59637.631 7800.256 4052.4514 5242.4994 1941.8991 113.79014 200.05695 29 3960 0 5707.1028 -22828.34 0 -22828.34 59637.631 7822.5471 4052.4861 5246.2753 1962.2373 114.59491 201.85454 30 3960 0 5704.2505 -22828.363 0 -22828.363 59637.631 7825.0695 4046.8146 5240.8676 1970.175 114.41986 201.8811 31 3960 0 5703.6443 -22828.372 0 -22828.372 59637.631 7828.496 4045.9351 5236.502 1973.4683 114.44855 202.09088 32 3960 0 5710.2433 -22828.387 0 -22828.387 59637.631 7845.4786 4048.6715 5236.5797 1985.4127 114.47481 202.69459 33 3960 0 5718.6376 -22828.41 0 -22828.41 59637.631 7865.0793 4049.2921 5241.5414 2001.9878 114.76145 203.76231 34 3960 0 5717.7301 -22828.428 0 -22828.428 59637.631 7876.505 4042.3003 5234.3851 2015.1584 115.22384 204.80413 35 3960 0 5707.4958 -22828.474 0 -22828.474 59637.631 7923.1432 3998.8223 5200.522 2076.7434 115.86624 208.82845 36 3960 0 5728.4605 -22828.541 0 -22828.541 59637.631 8047.7684 3954.8749 5182.7381 2215.9634 116.65994 216.50542 37 3960 0 5773.5159 -22828.598 0 -22828.598 59637.631 8193.7346 3939.1942 5187.6189 2366.4525 118.17742 224.47047 38 3960 0 5821.7021 -22828.665 0 -22828.665 59637.631 8339.394 3922.7225 5202.9898 2519.0247 119.10895 231.17052 39 3960 0 5822.7117 -22828.706 0 -22828.706 59637.631 8364.4547 3905.8836 5197.7967 2545.3496 118.30803 231.49367 40 3960 0 5816.5931 -22828.727 0 -22828.727 59637.631 8367.1696 3891.7586 5190.8512 2536.0734 117.07003 229.67384 41 3960 0 5816.2801 -22828.737 0 -22828.737 59637.631 8372.4882 3887.2097 5189.1423 2532.8341 116.3351 229.00687 42 3960 0 5819.3606 -22828.743 0 -22828.743 59637.631 8378.8772 3887.3522 5191.8526 2532.9169 115.90304 229.06643 43 3960 0 5822.0037 -22828.747 0 -22828.747 59637.631 8386.9677 3884.8695 5194.1739 2530.8835 115.24848 228.71917 44 3960 0 5819.0879 -22828.751 0 -22828.751 59637.631 8388.4964 3878.4333 5190.3339 2529.0088 114.6524 228.15941 45 3960 0 5817.3179 -22828.755 0 -22828.755 59637.631 8392.8426 3871.7471 5187.3642 2527.6297 113.86226 227.75151 46 3960 0 5820.1211 -22828.758 0 -22828.758 59637.631 8403.2466 3867.2566 5189.8601 2525.4873 113.25525 227.55629 47 3960 0 5826.3844 -22828.762 0 -22828.762 59637.631 8435.7486 3851.3126 5192.0921 2519.4945 110.78777 226.51359 48 3960 0 5826.2885 -22828.77 0 -22828.77 59637.631 8456.4939 3834.1489 5188.2226 2515.595 108.52378 225.25929 49 3960 0 5824.4692 -22828.772 0 -22828.772 59637.631 8460.6019 3826.6115 5186.1943 2514.7566 108.2484 225.04133 50 3960 0 5823.028 -22828.773 0 -22828.773 59637.631 8465.3525 3820.3077 5183.4238 2515.1441 108.22995 224.98975 51 3960 0 5823.9361 -22828.775 0 -22828.775 59637.631 8469.9815 3818.1888 5183.638 2515.8924 108.31292 224.98601 52 3960 0 5826.3542 -22828.776 0 -22828.776 59637.631 8476.3043 3816.0315 5186.7269 2516.8464 108.71454 225.06261 53 3960 0 5828.9293 -22828.778 0 -22828.778 59637.631 8493.8668 3805.1764 5187.7446 2521.3441 109.84796 225.37048 54 3960 0 5826.5249 -22828.782 0 -22828.782 59637.631 8503.9954 3792.8423 5182.7369 2524.7569 110.54528 225.56066 55 3960 0 5825.5766 -22828.783 0 -22828.783 59637.631 8507.5347 3787.3531 5181.8419 2525.33 110.72351 225.55093 56 3960 0 5825.8049 -22828.785 0 -22828.785 59637.631 8514.8942 3781.4688 5181.0517 2526.9315 110.74471 225.37731 57 3960 0 5828.6679 -22828.788 0 -22828.788 59637.631 8533.3843 3770.4688 5182.1507 2530.1593 110.79345 225.24758 58 3960 0 5834.0166 -22828.791 0 -22828.791 59637.631 8563.4599 3753.78 5184.8098 2536.3135 110.87219 225.3898 59 3960 0 5838.9549 -22828.794 0 -22828.794 59637.631 8597.9035 3732.6924 5186.2687 2543.9332 110.83033 225.31007 60 3960 0 5838.0663 -22828.796 0 -22828.796 59637.631 8607.9297 3722.7659 5183.5031 2546.5092 110.79046 224.99894 61 3960 0 5837.8488 -22828.799 0 -22828.799 59637.631 8618.13 3713.7941 5181.6223 2549.3523 110.77744 224.92861 62 3960 0 5839.563 -22828.8 0 -22828.8 59637.631 8623.1789 3712.0319 5183.4783 2550.5874 110.92754 225.10706 63 3960 0 5840.5249 -22828.802 0 -22828.802 59637.631 8629.5555 3708.7339 5183.2852 2552.4042 111.15348 225.15233 64 3960 0 5841.4961 -22828.803 0 -22828.803 59637.631 8637.3719 3704.1154 5183.0008 2554.9878 111.29851 225.23223 65 3960 0 5841.3947 -22828.804 0 -22828.804 59637.631 8639.5824 3701.5656 5183.0362 2555.5913 111.30805 225.19913 66 3960 0 5841.0709 -22828.805 0 -22828.805 59637.631 8642.171 3698.9796 5182.0619 2556.3578 111.33762 225.12613 67 3960 0 5842.4091 -22828.805 0 -22828.805 59637.631 8647.5374 3697.1742 5182.5158 2558.0785 111.39919 225.15471 68 3960 0 5846.6062 -22828.806 0 -22828.806 59637.631 8661.535 3692.3285 5185.9552 2562.2905 111.5507 225.34306 69 3960 0 5854.9621 -22828.81 0 -22828.81 59637.631 8710.2793 3665.7497 5188.8573 2578.6917 111.9333 225.61821 70 3960 0 5858.6968 -22828.813 0 -22828.813 59637.631 8738.2006 3649.4854 5188.4045 2588.8401 112.01258 225.79474 71 3960 0 5871.8306 -22828.818 0 -22828.818 59637.631 8805.2433 3615.1102 5195.1383 2612.6701 112.55078 226.9771 72 3960 0 5891.9386 -22828.827 0 -22828.827 59637.631 8912.0085 3560.1233 5203.6839 2655.0872 113.22383 229.00088 73 3960 0 5894.8758 -22828.833 0 -22828.833 59637.631 8948.2084 3536.5192 5199.8998 2672.9052 113.42098 229.73673 74 3960 0 5895.11 -22828.835 0 -22828.835 59637.631 8954.2086 3531.1774 5199.9439 2675.9811 113.52419 229.89102 75 3960 0 5895.7085 -22828.836 0 -22828.836 59637.631 8960.593 3527.0991 5199.4335 2679.1644 113.53803 229.90516 76 3960 0 5897.7717 -22828.837 0 -22828.837 59637.631 8972.7674 3520.995 5199.5528 2684.6111 113.62262 230.03693 77 3960 0 5898.9831 -22828.838 0 -22828.838 59637.631 8980.1532 3517.1176 5199.6784 2688.2159 113.59884 230.15218 78 3960 0 5899.4283 -22828.839 0 -22828.839 59637.631 8985.9524 3513.1132 5199.2193 2691.0156 113.66219 230.30425 79 3960 0 5901.926 -22828.84 0 -22828.84 59637.631 8999.8928 3506.1567 5199.7284 2697.5202 113.73918 230.71416 80 3960 0 5903.7847 -22828.84 0 -22828.84 59637.631 9007.6496 3503.2338 5200.4707 2701.068 113.78193 230.8213 81 3960 0 5904.3261 -22828.841 0 -22828.841 59637.631 9010.619 3501.6372 5200.7221 2702.6787 113.80185 230.58356 82 3960 0 5904.9916 -22828.841 0 -22828.841 59637.631 9014.4284 3499.5294 5201.0169 2704.7145 113.81527 230.41331 83 3960 0 5904.9824 -22828.842 0 -22828.842 59637.631 9016.2539 3498.2292 5200.4641 2705.7135 113.83251 230.46975 84 3960 0 5905.4375 -22828.842 0 -22828.842 59637.631 9018.933 3496.9651 5200.4142 2706.8691 113.82606 230.38681 85 3960 0 5905.7801 -22828.842 0 -22828.842 59637.631 9020.2041 3496.5312 5200.6051 2707.4117 113.82244 230.36609 86 3960 0 5906.1288 -22828.842 0 -22828.842 59637.631 9020.9763 3496.4288 5200.9813 2707.7735 113.81427 230.38015 87 3960 0 5906.4337 -22828.842 0 -22828.842 59637.631 9022.4231 3495.7583 5201.1198 2708.6126 113.80271 230.31108 88 3960 0 5907.1293 -22828.843 0 -22828.843 59637.631 9027.3599 3492.8773 5201.1506 2711.5686 113.74529 230.13038 89 3960 0 5909.1913 -22828.843 0 -22828.843 59637.631 9040.4808 3485.6956 5201.3977 2718.9091 113.6503 229.78815 90 3960 0 5912.8525 -22828.845 0 -22828.845 59637.631 9059.7639 3476.3853 5202.4085 2728.6508 113.68232 229.47157 91 3960 0 5922.6545 -22828.847 0 -22828.847 59637.631 9100.3067 3460.8412 5206.8157 2747.7261 113.60267 229.02389 92 3960 0 5931.1788 -22828.849 0 -22828.849 59637.631 9136.7349 3445.8507 5210.9508 2766.3163 113.39567 228.40294 93 3960 0 5932.5643 -22828.851 0 -22828.851 59637.631 9149.4671 3437.3204 5210.9053 2774.4014 113.4411 228.15808 94 3960 0 5933.5254 -22828.851 0 -22828.851 59637.631 9162.7867 3427.9698 5209.8196 2783.1862 113.50112 228.07718 95 3960 0 5934.3992 -22828.852 0 -22828.852 59637.631 9167.0573 3426.2523 5209.888 2785.4522 113.45333 228.14247 96 3960 0 5935.428 -22828.853 0 -22828.853 59637.631 9168.9087 3426.5771 5210.7983 2785.7083 113.45839 228.21446 97 3960 0 5936.3662 -22828.853 0 -22828.853 59637.631 9171.5575 3425.7524 5211.7887 2786.3801 113.52564 228.42935 98 3960 0 5937.6961 -22828.853 0 -22828.853 59637.631 9178.4007 3422.024 5212.6636 2789.0419 113.65155 229.17979 99 3960 0 5937.4362 -22828.854 0 -22828.854 59637.631 9181.0907 3419.5178 5211.7003 2790.6802 113.72879 229.5514 100 3960 0 5937.3416 -22828.854 0 -22828.854 59637.631 9181.6517 3418.8064 5211.5668 2791.1578 113.77838 229.58468 101 3960 0 5937.3964 -22828.854 0 -22828.854 59637.631 9183.3894 3417.4315 5211.3683 2792.3208 113.84414 229.59527 102 3960 0 5937.8778 -22828.854 0 -22828.854 59637.631 9186.6703 3415.4301 5211.5329 2793.9513 113.92058 229.63611 103 3960 0 5938.4852 -22828.854 0 -22828.854 59637.631 9188.7506 3414.6494 5212.0556 2794.4593 113.92333 229.66838 104 3960 0 5939.0654 -22828.854 0 -22828.854 59637.631 9190.8661 3413.8726 5212.4576 2795.0137 113.92146 229.659 105 3960 0 5939.5021 -22828.854 0 -22828.854 59637.631 9193.1028 3412.6904 5212.7132 2795.8759 113.95002 229.64937 106 3960 0 5941.593 -22828.855 0 -22828.855 59637.631 9204.4119 3406.5875 5213.7795 2800.6065 114.07026 229.71692 107 3960 0 5947.7543 -22828.856 0 -22828.856 59637.631 9238.2881 3388.3492 5216.6254 2814.5728 114.43345 229.84498 108 3960 0 5955.5115 -22828.858 0 -22828.858 59637.631 9281.0466 3365.4983 5219.9897 2832.2058 114.71292 229.79888 109 3960 0 5970.3587 -22828.861 0 -22828.861 59637.631 9355.7489 3326.9139 5228.4132 2863.1146 115.20854 229.91862 110 3960 0 5980.6958 -22828.862 0 -22828.862 59637.631 9407.2979 3300.5974 5234.1923 2885.2846 115.63104 230.02395 111 3960 0 5980.9 -22828.863 0 -22828.863 59637.631 9411.679 3297.5068 5233.5143 2887.7699 115.70791 230.00019 112 3960 0 5979.5851 -22828.864 0 -22828.864 59637.631 9410.5164 3296.4853 5231.7537 2888.4683 115.59624 229.99032 113 3960 0 5979.4054 -22828.864 0 -22828.864 59637.631 9410.8152 3295.902 5231.499 2888.5736 115.57322 229.97444 114 3960 0 5979.8442 -22828.865 0 -22828.865 59637.631 9412.1828 3295.4494 5231.9004 2888.4836 115.53408 229.94493 115 3960 0 5979.9987 -22828.865 0 -22828.865 59637.631 9413.1497 3295.0255 5231.8209 2888.6236 115.48103 229.90735 116 3960 0 5980.2631 -22828.865 0 -22828.865 59637.631 9415.4603 3293.6698 5231.6591 2888.9913 115.40431 229.83963 117 3960 0 5980.5541 -22828.866 0 -22828.866 59637.631 9419.1702 3291.3753 5231.1168 2890.0448 115.24172 229.721 118 3960 0 5980.9401 -22828.866 0 -22828.866 59637.631 9424.3038 3288.1299 5230.3867 2891.4912 115.02899 229.51341 119 3960 0 5980.9079 -22828.866 0 -22828.866 59637.631 9424.5128 3287.8995 5230.3114 2891.5572 115.03891 229.4858 120 3960 0 5981.0627 -22828.866 0 -22828.866 59637.631 9426.4457 3286.6301 5230.1123 2892.4887 114.97649 229.27988 121 3960 0 5981.4548 -22828.866 0 -22828.866 59637.631 9428.5608 3285.4653 5230.3383 2893.434 114.97708 229.08584 122 3960 0 5982.2005 -22828.867 0 -22828.867 59637.631 9431.5678 3284.2136 5230.8201 2895.0607 115.0344 228.85555 123 3960 0 5982.3555 -22828.867 0 -22828.867 59637.631 9433.7041 3282.9309 5230.4314 2896.2411 114.99556 228.65142 124 3960 0 5982.6896 -22828.867 0 -22828.867 59637.631 9436.0184 3281.6652 5230.3854 2897.3307 114.98985 228.48486 125 3960 0 5982.9529 -22828.867 0 -22828.867 59637.631 9436.9933 3281.2068 5230.6585 2897.6939 114.98754 228.4308 126 3960 0 5983.04 -22828.867 0 -22828.867 59637.631 9438.0811 3280.5877 5230.4513 2898.2798 114.97166 228.36102 127 3960 0 5983.1032 -22828.867 0 -22828.867 59637.631 9438.4522 3280.3949 5230.4624 2898.4486 114.97167 228.34379 128 3960 0 5983.1085 -22828.867 0 -22828.867 59637.631 9438.4707 3280.3865 5230.4683 2898.4551 114.97203 228.34333 129 3960 0 5983.1111 -22828.867 0 -22828.867 59637.631 9438.4799 3280.3822 5230.4711 2898.4583 114.97221 228.34309 130 3960 0 5983.1114 -22828.867 0 -22828.867 59637.631 9438.481 3280.3817 5230.4715 2898.4587 114.97223 228.34306 131 3960 0 5983.1116 -22828.867 0 -22828.867 59637.631 9438.4816 3280.3815 5230.4716 2898.4589 114.97224 228.34304 132 3960 0 5983.1116 -22828.867 0 -22828.867 59637.631 9438.4816 3280.3815 5230.4716 2898.4589 114.97224 228.34304 Loop time of 2.92629 on 2 procs for 132 steps with 3960 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22824.7593696294 -22828.8670125578 -22828.8670125578 Force two-norm initial, final = 3.1199659 0.023498975 Force max component initial, final = 0.34947405 0.0012010719 Final line search alpha, max atom move = 1.5258789e-05 1.8326903e-08 Iterations, force evaluations = 132 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6041 | 2.7252 | 2.8463 | 7.3 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052733 | 0.17332 | 0.29391 | 29.0 | 5.92 Output | 0.0068093 | 0.0076173 | 0.0084253 | 0.9 | 0.26 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02014 | | | 0.69 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 282402 ave 282462 max 282342 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 564804 Ave neighs/atom = 142.62727 Neighbor list builds = 0 Dangerous builds = 0 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 12 19 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 132 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.388 | 5.388 | 5.388 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 132 3960 0 5983.1116 -22828.867 0 -22828.867 59637.631 9438.4816 3280.3815 5230.4716 2898.4589 114.97224 228.34304 133 3960 0 5451.034 -22828.917 0 -22828.917 59648.973 8853.6515 2793.5792 4705.8713 2892.3499 98.377362 209.50048 134 3960 0 4934.7018 -22828.962 0 -22828.962 59659.99 8282.3608 2324.3514 4197.3931 2886.1999 83.120936 191.36342 135 3960 0 4435.4472 -22829.003 0 -22829.003 59670.653 7725.7885 1874.1804 3706.3728 2880.062 69.217357 173.9216 136 3960 0 3954.7533 -22829.04 0 -22829.04 59680.929 7185.1369 1444.7639 3234.3591 2873.895 56.666756 157.18252 137 3960 0 3494.2133 -22829.073 0 -22829.073 59690.782 6661.8046 1037.8795 2782.9559 2867.7072 45.441707 141.15017 138 3960 0 3055.675 -22829.103 0 -22829.103 59700.172 6157.3333 655.59576 2354.0958 2861.4531 35.542053 125.93539 139 3960 0 2640.9767 -22829.13 0 -22829.13 59709.057 5673.3051 299.97595 1949.649 2855.1013 26.979268 111.46229 140 3960 0 2252.1537 -22829.155 0 -22829.155 59717.392 5211.4624 -26.69905 1571.6977 2848.6519 19.69474 97.765376 141 3960 0 1891.3714 -22829.177 0 -22829.177 59725.13 4773.5866 -321.94655 1222.4741 2842.0457 13.670039 84.898886 142 3960 0 1560.6663 -22829.198 0 -22829.198 59732.224 4361.4594 -583.50713 904.04666 2835.2744 8.8041014 72.876267 143 3960 0 1262.0646 -22829.217 0 -22829.217 59738.63 3976.8237 -809.1625 618.53262 2828.2589 5.0984558 61.739373 144 3960 0 997.28488 -22829.235 0 -22829.235 59744.31 3621.1756 -996.97387 367.65287 2820.9146 2.4023344 51.502512 145 3960 0 767.46908 -22829.252 0 -22829.252 59749.237 3295.3981 -1145.6731 152.68222 2813.0861 0.59425807 42.213192 146 3960 0 573.02557 -22829.269 0 -22829.269 59753.402 2999.8642 -1254.8437 -25.943752 2804.6119 -0.44921483 33.841977 147 3960 0 413.45309 -22829.285 0 -22829.285 59756.814 2734.1844 -1325.1113 -168.7139 2795.3694 -0.86116679 26.400646 148 3960 0 287.00418 -22829.302 0 -22829.302 59759.511 2496.9459 -1358.546 -277.38735 2785.1568 -0.85280648 19.940607 149 3960 0 190.76564 -22829.318 0 -22829.318 59761.556 2285.7208 -1358.5362 -354.88776 2773.8001 -0.57132468 14.413283 150 3960 0 120.80166 -22829.335 0 -22829.335 59763.035 2097.2245 -1329.5923 -405.22723 2761.0352 -0.12794726 9.7886517 151 3960 0 72.442752 -22829.351 0 -22829.351 59764.047 1927.5728 -1277.1243 -433.12028 2746.6628 0.38639764 6.0573331 152 3960 0 40.815696 -22829.367 0 -22829.367 59764.699 1772.6407 -1206.7193 -443.47437 2730.3187 0.7880425 3.0851147 153 3960 0 21.387396 -22829.384 0 -22829.384 59765.087 1628.7732 -1123.6744 -440.93666 2711.7905 1.1151662 0.83908346 154 3960 0 11.084137 -22829.399 0 -22829.399 59765.282 1502.0648 -1038.6794 -430.13301 2692.1663 1.3241489 -0.66336595 155 3960 0 5.7285469 -22829.412 0 -22829.412 59765.372 1388.645 -956.10794 -415.35138 2671.5972 1.4605247 -1.6296738 156 3960 0 2.9893159 -22829.425 0 -22829.425 59765.407 1285.5847 -877.74442 -398.87234 2650.1677 1.5155535 -2.1924481 157 3960 0 1.6188084 -22829.437 0 -22829.437 59765.415 1191.1015 -804.34642 -381.89868 2627.8842 1.501411 -2.4863501 158 3960 0 0.96657605 -22829.448 0 -22829.448 59765.409 1104.0509 -736.06356 -365.08761 2604.8772 1.4549392 -2.599227 159 3960 0 0.56625637 -22829.458 0 -22829.458 59765.397 1023.4264 -672.94382 -348.78379 2581.0659 1.4033028 -2.5753289 160 3960 0 0.38199668 -22829.468 0 -22829.468 59765.381 948.83082 -614.64612 -333.03871 2556.6083 1.3369351 -2.4517643 161 3960 0 0.24214818 -22829.477 0 -22829.477 59765.364 879.637 -560.95478 -317.95577 2531.4867 1.3083998 -2.2966506 162 3960 0 0.18302475 -22829.485 0 -22829.485 59765.347 815.55662 -511.46049 -303.54706 2505.841 1.1919025 -2.1251935 163 3960 0 0.097489017 -22829.493 0 -22829.493 59765.33 756.11148 -465.98942 -289.82959 2479.6053 1.1243217 -1.8887398 164 3960 0 0.00059017269 -22829.501 0 -22829.501 59765.313 700.98419 -424.25078 -276.73164 2452.8266 1.032326 -1.6572217 165 3960 0 -0.093268536 -22829.509 0 -22829.509 59765.295 649.90302 -385.93011 -264.25272 2425.5619 0.95204716 -1.4243106 166 3960 0 -0.18630664 -22829.516 0 -22829.516 59765.277 602.56812 -350.75218 -252.37486 2397.832 0.87294271 -1.1978118 167 3960 0 -0.25169304 -22829.523 0 -22829.523 59765.259 558.79412 -318.49098 -241.05821 2369.7193 0.8253601 -0.97701186 168 3960 0 -0.34130892 -22829.529 0 -22829.529 59765.241 518.24525 -288.96546 -230.30371 2341.1774 0.76126328 -0.79023182 169 3960 0 -0.46274326 -22829.536 0 -22829.536 59765.223 480.70356 -261.96337 -220.12842 2312.2586 0.70173206 -0.6047049 170 3960 0 -0.54577436 -22829.542 0 -22829.542 59765.204 445.99364 -237.24434 -210.38663 2282.9799 0.64647167 -0.43386511 171 3960 0 -0.6312332 -22829.548 0 -22829.548 59765.184 413.91441 -214.67298 -201.13513 2253.4 0.60355265 -0.26675209 172 3960 0 -0.7195575 -22829.555 0 -22829.555 59765.164 384.30203 -194.08848 -192.37223 2223.5479 0.55701979 -0.13969033 173 3960 0 -0.77765451 -22829.56 0 -22829.56 59765.143 357.02645 -175.31497 -184.04445 2193.3955 0.50591881 0.0085251811 174 3960 0 -0.83020179 -22829.566 0 -22829.566 59765.122 331.82026 -158.19428 -176.11658 2162.978 0.45734349 0.10546371 175 3960 0 -0.88809241 -22829.572 0 -22829.572 59765.101 308.55111 -142.61422 -168.60117 2132.3047 0.40922553 0.23983775 176 3960 0 -0.93284056 -22829.577 0 -22829.577 59765.08 287.15155 -128.45744 -161.49264 2101.4117 0.35045002 0.35707258 177 3960 0 -0.99654874 -22829.582 0 -22829.582 59765.058 267.41335 -115.63019 -154.77281 2070.3261 0.35661391 0.45146824 178 3960 0 -1.035869 -22829.588 0 -22829.588 59765.036 249.2256 -103.98427 -148.34894 2038.9903 0.31789723 0.52911348 179 3960 0 -1.0564469 -22829.593 0 -22829.593 59765.013 232.48667 -93.415237 -142.24078 2007.4623 0.26419419 0.5967114 180 3960 0 -1.0665135 -22829.598 0 -22829.598 59764.99 217.13622 -83.856308 -136.47945 1975.7917 0.2533816 0.66882035 181 3960 0 -1.1135397 -22829.602 0 -22829.602 59764.968 202.93534 -75.252207 -131.02375 1943.9225 0.22989669 0.71939847 182 3960 0 -1.1202699 -22829.607 0 -22829.607 59764.944 189.92091 -67.452463 -125.82926 1911.9303 0.20627508 0.78840848 183 3960 0 -1.126379 -22829.612 0 -22829.612 59764.921 178.00933 -60.442602 -120.94586 1879.8052 0.17156731 0.8492623 184 3960 0 -1.1292484 -22829.617 0 -22829.617 59764.898 167.06218 -54.127848 -116.32208 1847.5347 0.16259004 0.87882129 185 3960 0 -1.1338054 -22829.621 0 -22829.621 59764.874 156.96292 -48.446671 -111.91767 1815.1358 0.16700296 0.88515544 186 3960 0 -1.1197591 -22829.626 0 -22829.626 59764.851 147.71187 -43.334397 -107.73675 1782.6413 0.13763331 0.92426223 187 3960 0 -1.1085038 -22829.63 0 -22829.63 59764.827 139.20463 -38.758306 -103.77183 1750.0506 0.090184684 0.94224422 188 3960 0 -1.0959506 -22829.634 0 -22829.634 59764.804 131.40407 -34.665194 -100.02672 1717.3891 0.10481404 0.97746396 189 3960 0 -1.0973227 -22829.638 0 -22829.638 59764.781 124.18108 -31.019654 -96.453397 1684.5936 0.10853232 0.98381252 190 3960 0 -1.0451103 -22829.642 0 -22829.642 59764.757 117.60056 -27.705272 -93.03062 1651.7521 0.072414177 0.97952112 191 3960 0 -1.0393987 -22829.646 0 -22829.646 59764.735 111.53659 -24.828533 -89.826252 1618.8317 0.077584539 0.98623439 192 3960 0 -1.0310346 -22829.65 0 -22829.65 59764.712 105.90295 -22.252063 -86.743989 1585.7926 0.058038377 0.9851659 193 3960 0 -1.0208535 -22829.654 0 -22829.654 59764.689 100.71836 -19.987485 -83.793431 1552.7247 0.044815732 0.98563833 194 3960 0 -0.96389664 -22829.658 0 -22829.658 59764.666 95.981596 -17.915261 -80.958025 1519.5843 0.062400384 0.98959204 195 3960 0 -0.94247382 -22829.661 0 -22829.661 59764.644 91.597481 -16.117631 -78.307271 1486.4204 0.013584809 0.97923041 196 3960 0 -0.89813478 -22829.665 0 -22829.665 59764.622 87.549296 -14.484021 -75.759679 1453.2214 0.057875571 0.9804112 197 3960 0 -0.88876338 -22829.668 0 -22829.668 59764.6 83.718761 -13.071412 -73.31364 1419.9257 0.045835051 0.95600075 198 3960 0 -0.86626058 -22829.672 0 -22829.672 59764.579 80.167859 -11.799799 -70.966842 1386.6248 0.026242072 0.93315531 199 3960 0 -0.79202141 -22829.675 0 -22829.675 59764.557 76.939223 -10.617106 -68.698182 1353.3354 0.049018106 0.93205357 200 3960 0 -0.80205683 -22829.678 0 -22829.678 59764.537 73.797571 -9.6824219 -66.52132 1319.9431 0.021071487 0.90633544 201 3960 0 -0.77762723 -22829.681 0 -22829.681 59764.516 70.883451 -8.8282833 -64.38805 1286.505 0.038648227 0.88488767 202 3960 0 -0.72341429 -22829.684 0 -22829.684 59764.495 68.175808 -8.025857 -62.320194 1253.0765 0.027926974 0.85217871 203 3960 0 -0.6862201 -22829.687 0 -22829.687 59764.475 65.604229 -7.3255996 -60.33729 1219.6131 0.012298876 0.84905736 204 3960 0 -0.64380542 -22829.69 0 -22829.69 59764.455 63.172698 -6.7059105 -58.398203 1186.1318 0.024258851 0.83635352 205 3960 0 -0.62975826 -22829.693 0 -22829.693 59764.436 60.835031 -6.1931586 -56.531147 1152.6474 0.0032626139 0.84790203 206 3960 0 -0.59690552 -22829.696 0 -22829.696 59764.417 58.605172 -5.7091017 -54.686787 1119.1322 -0.0056093032 0.81536628 207 3960 0 -0.53866465 -22829.698 0 -22829.698 59764.398 56.497814 -5.2378859 -52.875922 1085.6317 0.025373704 0.78405553 208 3960 0 -0.54078699 -22829.701 0 -22829.701 59764.381 54.382384 -4.8755588 -51.129186 1052.0764 0.015145916 0.75301196 209 3960 0 -0.51578867 -22829.703 0 -22829.703 59764.362 52.376052 -4.5404014 -49.383017 1018.4973 0.015238973 0.71528426 210 3960 0 -0.45752713 -22829.705 0 -22829.705 59764.344 50.476225 -4.1980279 -47.650779 984.93624 0.0072329088 0.69245611 211 3960 0 -0.47537576 -22829.708 0 -22829.708 59764.328 48.528629 -3.9684181 -45.986339 951.33399 -0.014794997 0.68885536 212 3960 0 -0.39347472 -22829.71 0 -22829.71 59764.31 46.727793 -3.6320076 -44.276209 917.75324 0.01467794 0.67324029 213 3960 0 -0.40841121 -22829.712 0 -22829.712 59764.294 44.876811 -3.4242685 -42.677776 884.15162 0.011027417 0.64634634 214 3960 0 -0.35844021 -22829.714 0 -22829.714 59764.277 43.097149 -3.1647961 -41.007674 850.54794 -0.011621885 0.62483552 215 3960 0 -0.31632867 -22829.716 0 -22829.716 59764.262 41.341677 -2.9180775 -39.372586 816.95221 0.021694719 0.60488862 216 3960 0 -0.32339857 -22829.718 0 -22829.718 59764.247 39.579722 -2.7695429 -37.780375 783.33571 -0.029438773 0.56718971 217 3960 0 -0.2746989 -22829.72 0 -22829.72 59764.232 37.864646 -2.5428661 -36.145877 749.71257 0.038752587 0.57009136 218 3960 0 -0.28502445 -22829.721 0 -22829.721 59764.218 36.119973 -2.4240965 -34.55095 716.0735 -0.05057823 0.49377281 219 3960 0 -0.23719421 -22829.723 0 -22829.723 59764.203 34.411979 -2.2225224 -32.90104 682.43756 0.09360056 0.53723587 220 3960 0 -0.24853999 -22829.725 0 -22829.725 59764.189 32.668771 -2.1052015 -31.309189 648.75991 -0.13659926 0.40839115 221 3960 0 -0.19107206 -22829.726 0 -22829.726 59764.175 31.006954 -1.9169522 -29.663219 615.10657 0.26702038 0.55503909 222 3960 0 -0.19297237 -22829.728 0 -22829.728 59764.162 29.31549 -1.7961372 -28.09827 581.43706 -0.50158839 0.20993122 223 3960 0 -0.1381609 -22829.729 0 -22829.729 59764.149 27.618288 -1.5977517 -26.435019 547.78266 1.0495228 0.84177561 224 3960 0 -0.16996138 -22829.73 0 -22829.73 59764.138 25.963754 -1.4996304 -24.974008 514.15989 -2.3700825 -0.61481888 225 3960 0 -0.10114911 -22829.731 0 -22829.731 59764.125 24.165215 -1.3384149 -23.130247 480.48105 5.9029911 2.8484127 226 3960 0 -0.16643482 -22829.732 0 -22829.732 59764.115 22.838711 -1.2703883 -22.067628 446.86883 -16.136405 -6.5152937 227 3960 0 0.033778095 -22829.733 0 -22829.733 59764.101 19.97075 -0.95055498 -18.91886 413.08048 47.324551 20.347541 228 3960 0 -0.12229034 -22829.734 0 -22829.734 59764.094 20.128755 -1.0188061 -19.47682 379.66975 -44.776475 -18.675595 229 3960 0 -0.16701954 -22829.735 0 -22829.735 59764.084 17.555263 -0.98160547 -17.074716 345.89454 -5.8301411 -2.1985935 230 3960 0 0.21531823 -22829.736 0 -22829.736 59764.067 15.53539 -0.48323461 -14.406201 312.14982 24.390277 10.51073 231 3960 0 -0.61953182 -22829.736 0 -22829.736 59764.075 15.28531 -1.2307889 -15.913117 278.78389 -81.427622 -34.221511 232 3960 0 -0.85666595 -22829.737 0 -22829.737 59764.071 13.267892 -1.387284 -14.450606 245.06678 -78.116816 -32.78425 233 3960 0 -0.41029685 -22829.737 0 -22829.737 59764.06 12.144615 -0.93953111 -12.435975 241.09354 -13.8925 -5.692695 234 3960 0 0.098358579 -22829.737 0 -22829.737 59764.047 11.643716 -0.39529389 -10.953346 232.59068 11.938629 5.211038 235 3960 0 -0.17615208 -22829.738 0 -22829.738 59764.044 10.942409 -0.61089065 -10.859975 199.08427 -45.825769 -19.189901 236 3960 0 -0.084489665 -22829.738 0 -22829.738 59764.035 8.0355733 -0.41251608 -7.8765262 165.27502 14.039128 6.0311963 237 3960 0 0.12186899 -22829.738 0 -22829.738 59764.022 7.2856064 -0.12185653 -6.7981429 131.66955 -21.149535 -8.8290185 238 3960 0 0.10193932 -22829.738 0 -22829.738 59764.021 6.9052756 -0.14474584 -6.4547118 127.44212 -14.150528 -5.8721087 239 3960 0 0.065389259 -22829.738 0 -22829.738 59764.022 6.6787258 -0.17935424 -6.3032038 126.37258 -7.9288877 -3.2534648 240 3960 0 0.06220885 -22829.738 0 -22829.738 59764.022 6.6591157 -0.18230338 -6.2901858 126.23975 -7.4894077 -3.0684654 241 3960 0 0.060679128 -22829.738 0 -22829.738 59764.022 6.6496304 -0.18371783 -6.2838752 126.17336 -7.2816276 -2.9809994 242 3960 0 0.060491532 -22829.738 0 -22829.738 59764.022 6.6484638 -0.18389105 -6.2830981 126.16507 -7.2563623 -2.9703638 243 3960 0 0.060491532 -22829.738 0 -22829.738 59764.022 6.6484638 -0.18389105 -6.2830981 126.16507 -7.2563623 -2.9703638 Loop time of 2.91702 on 2 procs for 111 steps with 3960 atoms 64.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22828.8670125585 -22829.7383876189 -22829.7383876189 Force two-norm initial, final = 426.65304 3.3034482 Force max component initial, final = 351.32751 3.0300291 Final line search alpha, max atom move = 1.0071711e-09 3.0517578e-09 Iterations, force evaluations = 111 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7943 | 0.79722 | 0.80014 | 0.3 | 27.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011824 | 0.014385 | 0.016946 | 2.1 | 0.49 Output | 0.0042344 | 0.0047782 | 0.005322 | 0.8 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.101 | | | 72.01 Nlocal: 1980 ave 1986 max 1974 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5660 ave 5664 max 5656 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: 281142 ave 281502 max 280782 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 562284 Ave neighs/atom = 141.99091 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14