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 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Reading data file ... triclinic box = (0 0 0) to (72.465259 111.90672 26.100816) with tilt (0 -0.069250592 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13350 atoms reading velocities ... 13350 velocities read_data CPU = 1.666 seconds Changing box ... triclinic box = (0 0 0) to (72.465259 111.90672 26.100816) with tilt (0 -0.069250592 0) Potential info: W potential Atomic number: 74 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) 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_195478838873_002#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 Potential info: W potential Atomic number: 74 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 24 36 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 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) = 5.9 | 6.091 | 6.282 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13350 0 -1456.3855 -118525.97 0 -118525.97 211660.63 -2600.8505 -2794.2409 1025.9349 0.4942882 0.71243416 528.79239 1 13350 0 -1381.5301 -118539.69 0 -118539.69 211660.63 -2315.8824 -2803.9383 975.23039 -0.16787765 0.50805626 334.1749 2 13350 0 -1333.448 -118549.37 0 -118549.37 211660.63 -2137.6381 -2904.3887 1041.6829 -0.30729791 1.3706133 126.37859 3 13350 0 -1402.4621 -118554.66 0 -118554.66 211660.63 -2131.1432 -3033.8758 957.63265 2.3999022 -0.083473836 85.061083 4 13350 0 -1430.9174 -118558.6 0 -118558.6 211660.63 -1957.8102 -3144.0582 809.11613 9.8350749 -5.6341474 90.529123 5 13350 0 -1474.3465 -118559.99 0 -118559.99 211660.63 -1900.3157 -3200.7608 678.03695 14.670692 -4.1001637 81.045268 6 13350 0 -1613.368 -118563.29 0 -118563.29 211660.63 -2079.1795 -3354.192 593.2676 15.706362 1.4766641 46.335286 7 13350 0 -1649.8999 -118565.06 0 -118565.06 211660.63 -2130.6636 -3395.9045 576.8685 16.410326 3.3126247 39.096908 8 13350 0 -1680.2332 -118566.43 0 -118566.43 211660.63 -2159.6469 -3423.4449 542.39229 15.19247 9.6200689 17.351027 9 13350 0 -1749.7147 -118568.34 0 -118568.34 211660.63 -2200.6821 -3505.657 457.19488 11.925659 11.038986 5.381425 10 13350 0 -1803.0264 -118570.37 0 -118570.37 211660.63 -2235.9679 -3562.7579 389.64657 13.528849 10.141568 -14.088786 11 13350 0 -1729.6076 -118573.92 0 -118573.92 211660.63 -2079.6458 -3439.8054 330.62836 8.5044501 8.0982783 -50.994528 12 13350 0 -1629.6702 -118577.64 0 -118577.64 211660.63 -1876.9482 -3293.427 281.36475 0.37001754 -0.68521946 -66.95236 13 13350 0 -1705.5964 -118580.76 0 -118580.76 211660.63 -1913.9843 -3374.2995 171.49452 7.2545132 -5.8395079 -97.601819 14 13350 0 -1702.2324 -118582.71 0 -118582.71 211660.63 -1930.8753 -3324.7892 148.96718 1.669773 -6.2468659 -113.49211 15 13350 0 -1706.9154 -118583.52 0 -118583.52 211660.63 -1965.0497 -3306.2496 150.55311 4.2566782 -0.56206649 -124.88356 16 13350 0 -1735.2453 -118584.24 0 -118584.24 211660.63 -2013.0789 -3309.2651 116.60799 2.4549971 0.91790281 -120.70261 17 13350 0 -1754.87 -118584.98 0 -118584.98 211660.63 -2087.6143 -3288.5188 111.52295 1.9074597 2.3465948 -133.47138 18 13350 0 -1756.418 -118585.87 0 -118585.87 211660.63 -2132.0152 -3235.8701 98.631454 8.0191331 6.9884354 -127.42465 19 13350 0 -1768.8923 -118586.65 0 -118586.65 211660.63 -2164.8169 -3202.8707 61.010757 7.4169281 8.717957 -93.937513 20 13350 0 -1775.1053 -118587.44 0 -118587.44 211660.63 -2242.6652 -3137.7972 55.146531 5.6423613 11.606309 -87.517488 21 13350 0 -1757.1776 -118588.13 0 -118588.13 211660.63 -2287.2857 -3040.1055 55.858459 -2.6711102 6.8041163 -76.312612 22 13350 0 -1751.9512 -118588.94 0 -118588.94 211660.63 -2276.1591 -3018.3932 38.698566 -3.4836246 -5.8169984 -78.25274 23 13350 0 -1753.9683 -118589.37 0 -118589.37 211660.63 -2296.2206 -3007.826 42.141647 -5.8173281 -9.778221 -90.213069 24 13350 0 -1758.0452 -118589.85 0 -118589.85 211660.63 -2318.6758 -3004.3977 48.93783 -4.9193573 -8.4205348 -99.720326 25 13350 0 -1753.3644 -118590 0 -118590 211660.63 -2312.9099 -2999.3495 52.166243 -3.0308915 -4.4800318 -100.92221 26 13350 0 -1750.8877 -118590.2 0 -118590.2 211660.63 -2322.2293 -2993.9795 63.545824 -0.30012661 1.5547455 -112.12747 27 13350 0 -1731.2667 -118590.64 0 -118590.64 211660.63 -2295.8575 -2966.3207 68.378117 3.6048032 1.9113559 -138.79356 28 13350 0 -1699.2734 -118591.18 0 -118591.18 211660.63 -2274.1076 -2918.4941 94.78161 -1.60296 0.56250206 -154.69837 29 13350 0 -1670.174 -118592.16 0 -118592.16 211660.63 -2275.0988 -2859.1184 123.69523 -1.779717 0.63172259 -171.56813 30 13350 0 -1645.572 -118592.59 0 -118592.59 211660.63 -2279.5017 -2794.3508 137.13658 -7.6777839 -6.7068411 -172.09802 31 13350 0 -1614.7885 -118592.95 0 -118592.95 211660.63 -2282.555 -2713.3655 151.55494 -11.951572 -12.99166 -153.45876 32 13350 0 -1600.5947 -118593.47 0 -118593.47 211660.63 -2278.3243 -2677.6921 154.23227 -11.222631 -17.331605 -141.72247 33 13350 0 -1588.5563 -118593.74 0 -118593.74 211660.63 -2283.2715 -2642.8079 160.41051 -11.798224 -12.666318 -147.09989 34 13350 0 -1587.0876 -118593.96 0 -118593.96 211660.63 -2296.4374 -2626.0188 161.19354 -6.4726228 -2.3608346 -144.25327 35 13350 0 -1592.7827 -118594.13 0 -118594.13 211660.63 -2308.1189 -2627.89 157.66097 -2.4471485 0.2557933 -143.17586 36 13350 0 -1588.091 -118594.23 0 -118594.23 211660.63 -2324.8108 -2599.5605 160.0984 -2.7417689 -0.34033235 -140.61085 37 13350 0 -1581.5394 -118594.36 0 -118594.36 211660.63 -2353.0995 -2543.8297 152.31122 -3.7631319 -4.070093 -116.22581 38 13350 0 -1587.8046 -118594.69 0 -118594.69 211660.63 -2387.1818 -2514.7761 138.54415 1.0319869 -1.6511276 -97.229031 39 13350 0 -1589.811 -118595 0 -118595 211660.63 -2417.563 -2481.4854 129.61533 4.199161 6.2969528 -93.350391 40 13350 0 -1598.2943 -118595.22 0 -118595.22 211660.63 -2441.46 -2469.4134 115.99041 4.2993571 7.2390073 -85.064245 41 13350 0 -1606.1311 -118595.34 0 -118595.34 211660.63 -2454.3769 -2471.3426 107.32617 2.7364635 4.7743698 -82.689316 42 13350 0 -1608.9824 -118595.4 0 -118595.4 211660.63 -2460.4896 -2468.019 101.56125 1.1187982 2.486548 -84.576202 43 13350 0 -1621.8765 -118595.46 0 -118595.46 211660.63 -2476.4477 -2474.3473 85.165457 -0.18060221 -0.97965123 -76.950778 44 13350 0 -1631.215 -118595.52 0 -118595.52 211660.63 -2491.2001 -2466.8689 64.423912 -0.38947785 -2.410208 -59.624704 45 13350 0 -1637.9116 -118595.6 0 -118595.6 211660.63 -2507.6391 -2450.0257 43.92997 -0.4056394 -0.33737924 -37.292824 46 13350 0 -1655.0699 -118595.7 0 -118595.7 211660.63 -2539.8642 -2430.0986 4.7530305 -0.060875526 1.1762642 17.24882 47 13350 0 -1673.0874 -118595.81 0 -118595.81 211660.63 -2583.5493 -2377.8725 -57.840504 0.53951315 1.8197094 105.73673 48 13350 0 -1673.0423 -118595.91 0 -118595.91 211660.63 -2614.0865 -2310.4329 -94.607541 2.4999387 1.9996001 165.79138 49 13350 0 -1676.0029 -118596.04 0 -118596.04 211660.63 -2633.655 -2286.0309 -108.32282 3.3170979 1.0025754 188.63306 50 13350 0 -1678.5645 -118596.14 0 -118596.14 211660.63 -2638.6565 -2282.7461 -114.29074 2.3288577 0.9240873 193.81086 51 13350 0 -1678.0123 -118596.2 0 -118596.2 211660.63 -2643.0596 -2278.0434 -112.93391 2.4987305 1.0464205 192.66266 52 13350 0 -1677.1559 -118596.21 0 -118596.21 211660.63 -2646.285 -2273.0921 -112.09043 3.4186983 1.4191751 192.8298 53 13350 0 -1676.3333 -118596.25 0 -118596.25 211660.63 -2650.3785 -2263.7644 -114.85703 3.9823991 2.7460632 199.57377 54 13350 0 -1678.4284 -118596.3 0 -118596.3 211660.63 -2667.8992 -2246.8517 -120.53424 5.0605256 5.1466438 212.00576 55 13350 0 -1688.6683 -118596.37 0 -118596.37 211660.63 -2693.947 -2235.0052 -137.05278 5.6591262 6.6209734 227.65656 56 13350 0 -1714.1435 -118596.45 0 -118596.45 211660.63 -2735.8797 -2231.7072 -174.84341 1.6859572 3.0683963 256.36594 57 13350 0 -1717.5605 -118596.46 0 -118596.46 211660.63 -2743.2366 -2228.5329 -180.91211 0.27792835 1.4629157 259.76026 58 13350 0 -1719.2603 -118596.51 0 -118596.51 211660.63 -2746.0037 -2229.6806 -182.09665 0.013307563 0.023923562 255.67723 59 13350 0 -1727.1274 -118596.54 0 -118596.54 211660.63 -2751.046 -2238.8439 -191.49248 -1.2085881 -1.8751314 257.65501 60 13350 0 -1732.5417 -118596.56 0 -118596.56 211660.63 -2753.8357 -2244.0001 -199.78909 -1.7480615 -2.9288946 257.69615 61 13350 0 -1744.8203 -118596.6 0 -118596.6 211660.63 -2767.303 -2252.786 -214.37201 -0.93511537 -3.0760442 260.32197 62 13350 0 -1754.4345 -118596.62 0 -118596.62 211660.63 -2776.9252 -2255.8425 -230.53596 -0.88982133 -3.2784347 269.78811 63 13350 0 -1760.1206 -118596.65 0 -118596.65 211660.63 -2785.4385 -2248.5943 -246.32893 -0.46223256 -2.690385 289.97985 64 13350 0 -1762.3127 -118596.68 0 -118596.68 211660.63 -2796.7655 -2238.5975 -251.57503 0.75832671 -1.3515539 303.51879 65 13350 0 -1756.5997 -118596.71 0 -118596.71 211660.63 -2796.1871 -2226.3446 -247.26729 1.3737115 -0.091697556 307.35576 66 13350 0 -1745.0358 -118596.74 0 -118596.74 211660.63 -2788.1147 -2208.137 -238.85565 1.2568317 0.20824048 314.61709 67 13350 0 -1733.4949 -118596.77 0 -118596.77 211660.63 -2783.0519 -2188.5962 -228.83671 0.52251571 -0.51625464 315.35532 68 13350 0 -1726.0001 -118596.79 0 -118596.79 211660.63 -2777.1622 -2178.0075 -222.83054 0.43155005 -0.80023718 314.19062 69 13350 0 -1724.976 -118596.8 0 -118596.8 211660.63 -2775.9238 -2176.6273 -222.37684 0.29628343 -0.48096457 314.30414 70 13350 0 -1720.9106 -118596.81 0 -118596.81 211660.63 -2771.78 -2170.9804 -219.9714 0.29103094 -0.16905506 312.71086 71 13350 0 -1716.0736 -118596.82 0 -118596.82 211660.63 -2770.3533 -2161.739 -216.12838 -0.19344497 0.17154708 311.97441 72 13350 0 -1707.7473 -118596.82 0 -118596.82 211660.63 -2764.7204 -2148.3808 -210.14078 -0.50215889 0.27758313 310.79274 73 13350 0 -1703.3888 -118596.83 0 -118596.83 211660.63 -2761.4249 -2142.0481 -206.69342 -0.17439351 0.10477675 310.43484 74 13350 0 -1699.4174 -118596.84 0 -118596.84 211660.63 -2764.1435 -2133.1758 -200.93273 0.026277225 -0.33797046 313.80804 75 13350 0 -1694.9059 -118596.85 0 -118596.85 211660.63 -2762.0025 -2126.0633 -196.65181 0.059954039 -0.63182753 316.86013 76 13350 0 -1691.7169 -118596.86 0 -118596.86 211660.63 -2759.7367 -2120.5859 -194.82806 0.17981632 -0.21930549 318.53727 77 13350 0 -1692.5246 -118596.87 0 -118596.87 211660.63 -2762.4318 -2119.3849 -195.75688 0.12066498 0.27569054 320.60278 78 13350 0 -1690.4454 -118596.87 0 -118596.87 211660.63 -2760.4706 -2114.9333 -195.93237 0.21077098 0.700113 321.47554 79 13350 0 -1686.7788 -118596.88 0 -118596.88 211660.63 -2760.527 -2106.7975 -193.01174 0.25990491 0.50560839 319.90456 80 13350 0 -1679.3739 -118596.9 0 -118596.9 211660.63 -2758.7342 -2091.9119 -187.47568 0.044504898 0.023997074 319.56653 81 13350 0 -1666.5391 -118596.92 0 -118596.92 211660.63 -2752.4262 -2069.8139 -177.37714 -0.08644049 -0.14946784 321.02439 82 13350 0 -1644.1121 -118596.94 0 -118596.94 211660.63 -2747.244 -2027.9183 -157.17408 -0.11205628 -0.74721438 322.6444 83 13350 0 -1618.9413 -118596.96 0 -118596.96 211660.63 -2737.637 -1982.3132 -136.87374 -0.67442297 -1.8218097 328.65852 84 13350 0 -1611.4853 -118596.97 0 -118596.97 211660.63 -2736.0831 -1967.483 -130.88993 -0.68907383 -1.6594527 331.7676 85 13350 0 -1608.4483 -118596.98 0 -118596.98 211660.63 -2735.7354 -1960.8294 -128.78019 -0.41950355 -1.1653136 333.06488 86 13350 0 -1608.5482 -118596.98 0 -118596.98 211660.63 -2736.1316 -1960.6305 -128.88245 -0.3182557 -0.97029493 333.27346 87 13350 0 -1608.8457 -118596.98 0 -118596.98 211660.63 -2736.4343 -1960.8496 -129.25331 -0.25688358 -0.74576358 333.52157 88 13350 0 -1609.0253 -118596.98 0 -118596.98 211660.63 -2737.0618 -1960.6697 -129.34452 -0.21631156 -0.47533241 334.2112 89 13350 0 -1609.0167 -118596.98 0 -118596.98 211660.63 -2737.5459 -1960.2213 -129.28299 -0.17113262 -0.17140402 334.89351 90 13350 0 -1608.6864 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-118596.98 211660.63 -2740.1189 -1950.3901 -124.638 0.127533 0.41431071 337.04725 99 13350 0 -1603.9268 -118596.98 0 -118596.98 211660.63 -2739.7674 -1948.3752 -123.63779 0.18722573 0.46165013 337.34409 100 13350 0 -1602.8576 -118596.98 0 -118596.98 211660.63 -2740.0161 -1946.351 -122.2059 0.14177513 0.29657224 337.50269 101 13350 0 -1602.0104 -118596.98 0 -118596.98 211660.63 -2739.7419 -1945.0133 -121.27613 0.11792212 0.179656 337.51821 102 13350 0 -1601.9146 -118596.98 0 -118596.98 211660.63 -2739.4744 -1944.9654 -121.30394 0.12903481 0.19172593 337.46041 103 13350 0 -1602.1172 -118596.98 0 -118596.98 211660.63 -2739.7414 -1945.0949 -121.51527 0.1197209 0.23277288 337.33912 104 13350 0 -1602.195 -118596.98 0 -118596.98 211660.63 -2739.8026 -1945.1518 -121.63072 0.1385091 0.24626058 337.19145 105 13350 0 -1602.1272 -118596.98 0 -118596.98 211660.63 -2739.718 -1945.0829 -121.58079 0.14040023 0.23001722 337.12005 106 13350 0 -1602.0088 -118596.98 0 -118596.98 211660.63 -2739.7097 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-1935.8129 -118.22769 0.0019331964 0.0033235424 338.73038 139 13350 0 -1598.2738 -118596.99 0 -118596.99 211660.63 -2740.8379 -1935.7842 -118.1993 0.0070736809 -0.0026608045 338.73334 140 13350 0 -1598.2405 -118596.99 0 -118596.99 211660.63 -2740.8386 -1935.7048 -118.17822 0.0205834 0.0013770987 338.78064 141 13350 0 -1598.2593 -118596.99 0 -118596.99 211660.63 -2740.8955 -1935.673 -118.20949 0.015505272 0.015210146 338.83036 142 13350 0 -1598.2814 -118596.99 0 -118596.99 211660.63 -2740.9328 -1935.6858 -118.22557 0.0075414248 0.015599929 338.83383 143 13350 0 -1598.2825 -118596.99 0 -118596.99 211660.63 -2740.9382 -1935.676 -118.23316 0.0048947638 0.013355038 338.84313 144 13350 0 -1598.2787 -118596.99 0 -118596.99 211660.63 -2740.9391 -1935.6659 -118.23117 0.0091046382 0.011445678 338.85087 145 13350 0 -1598.2881 -118596.99 0 -118596.99 211660.63 -2740.9592 -1935.6718 -118.2332 0.0090119268 0.010277437 338.85389 146 13350 0 -1598.3019 -118596.99 0 -118596.99 211660.63 -2740.986 -1935.6659 -118.25387 0.0038425155 0.0064886699 338.87424 147 13350 0 -1598.4198 -118596.99 0 -118596.99 211660.63 -2741.2063 -1935.6885 -118.36471 0.0043319855 -0.0013097755 338.94237 148 13350 0 -1598.5955 -118596.99 0 -118596.99 211660.63 -2741.5628 -1935.6612 -118.56244 0.0052148345 -0.014276328 339.10053 149 13350 0 -1598.668 -118596.99 0 -118596.99 211660.63 -2741.7253 -1935.6211 -118.65742 -0.0036563557 -0.014762735 339.17645 150 13350 0 -1598.6701 -118596.99 0 -118596.99 211660.63 -2741.7605 -1935.5962 -118.6535 -0.0047291243 -0.014605356 339.18319 151 13350 0 -1598.5943 -118596.99 0 -118596.99 211660.63 -2741.6762 -1935.5081 -118.59849 0.0023908734 -0.015974016 339.18684 152 13350 0 -1598.566 -118596.99 0 -118596.99 211660.63 -2741.6718 -1935.4588 -118.56757 0.0014369549 -0.011369254 339.19648 153 13350 0 -1598.5187 -118596.99 0 -118596.99 211660.63 -2741.6306 -1935.3929 -118.53279 0.0013472759 -0.011300675 339.22155 154 13350 0 -1598.4494 -118596.99 0 -118596.99 211660.63 -2741.5927 -1935.2923 -118.46336 0.0024326094 -0.010679156 339.27383 155 13350 0 -1598.3839 -118596.99 0 -118596.99 211660.63 -2741.5385 -1935.2083 -118.40477 0.00517454 -0.0060218375 339.32348 156 13350 0 -1598.3872 -118596.99 0 -118596.99 211660.63 -2741.543 -1935.2073 -118.41144 0.005141419 -0.0018292458 339.33395 157 13350 0 -1598.3927 -118596.99 0 -118596.99 211660.63 -2741.5514 -1935.2102 -118.41639 0.0060953972 0.00035753305 339.34377 158 13350 0 -1598.3948 -118596.99 0 -118596.99 211660.63 -2741.5554 -1935.2053 -118.42367 0.0076104102 0.0029308862 339.36289 159 13350 0 -1598.4043 -118596.99 0 -118596.99 211660.63 -2741.5708 -1935.2074 -118.43463 0.0083986599 0.0061453998 339.38335 160 13350 0 -1598.4065 -118596.99 0 -118596.99 211660.63 -2741.5734 -1935.2106 -118.43548 0.0074736077 0.0058715571 339.38376 161 13350 0 -1598.4056 -118596.99 0 -118596.99 211660.63 -2741.57 -1935.2106 -118.43627 0.0069553886 0.0048391613 339.38598 162 13350 0 -1598.4128 -118596.99 0 -118596.99 211660.63 -2741.579 -1935.2179 -118.44166 0.005341455 0.0032866227 339.39137 163 13350 0 -1598.4255 -118596.99 0 -118596.99 211660.63 -2741.5885 -1935.2235 -118.4646 0.0019958692 0.0015141453 339.41978 164 13350 0 -1598.4728 -118596.99 0 -118596.99 211660.63 -2741.6444 -1935.2521 -118.52186 -0.0022222924 0.0011845108 339.48029 165 13350 0 -1598.5016 -118596.99 0 -118596.99 211660.63 -2741.6719 -1935.2739 -118.55895 -0.00014131171 0.0033712029 339.52535 166 13350 0 -1598.5388 -118596.99 0 -118596.99 211660.63 -2741.719 -1935.2947 -118.60254 -0.0011555065 0.010465372 339.56032 167 13350 0 -1598.5597 -118596.99 0 -118596.99 211660.63 -2741.7434 -1935.3095 -118.62627 -0.00056168584 0.013318513 339.58122 168 13350 0 -1598.5594 -118596.99 0 -118596.99 211660.63 -2741.74 -1935.3136 -118.62464 0.00094280532 0.011324465 339.58143 169 13350 0 -1598.5605 -118596.99 0 -118596.99 211660.63 -2741.7393 -1935.3207 -118.62133 0.001114031 0.0076641294 339.5696 170 13350 0 -1598.5617 -118596.99 0 -118596.99 211660.63 -2741.7391 -1935.3255 -118.62064 -0.00029541791 0.0074902928 339.56412 171 13350 0 -1598.5678 -118596.99 0 -118596.99 211660.63 -2741.7463 -1935.3334 -118.62381 -0.00063592681 0.0066378298 339.5541 172 13350 0 -1598.5706 -118596.99 0 -118596.99 211660.63 -2741.7429 -1935.349 -118.62006 0.00099727951 0.0045141582 339.53049 173 13350 0 -1598.5806 -118596.99 0 -118596.99 211660.63 -2741.7532 -1935.3647 -118.62391 0.0017087885 0.0046185461 339.50903 174 13350 0 -1598.5856 -118596.99 0 -118596.99 211660.63 -2741.757 -1935.3741 -118.62567 0.0025082966 0.0044577336 339.49401 175 13350 0 -1598.5831 -118596.99 0 -118596.99 211660.63 -2741.7529 -1935.3724 -118.62385 0.0028716593 0.0039858769 339.49376 176 13350 0 -1598.5809 -118596.99 0 -118596.99 211660.63 -2741.7518 -1935.3684 -118.62235 0.0029376857 0.0035908565 339.49585 177 13350 0 -1598.5769 -118596.99 0 -118596.99 211660.63 -2741.7489 -1935.3608 -118.62114 0.0030272354 0.0041964595 339.50166 178 13350 0 -1598.5696 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-118596.99 0 -118596.99 211660.63 -2741.744 -1935.2708 -118.60637 0.0036544915 0.0040404148 339.63667 187 13350 0 -1598.5498 -118596.99 0 -118596.99 211660.63 -2741.7478 -1935.2897 -118.61183 0.003622815 0.0036385619 339.62046 188 13350 0 -1598.5576 -118596.99 0 -118596.99 211660.63 -2741.7556 -1935.299 -118.6182 0.0025916848 0.0033403357 339.61258 189 13350 0 -1598.5623 -118596.99 0 -118596.99 211660.63 -2741.7589 -1935.3059 -118.62216 0.0037579401 0.0034259678 339.6062 190 13350 0 -1598.5803 -118596.99 0 -118596.99 211660.63 -2741.7738 -1935.33 -118.63717 0.0039309847 0.0036604294 339.59135 191 13350 0 -1598.588 -118596.99 0 -118596.99 211660.63 -2741.7798 -1935.3418 -118.6425 0.0033364059 0.0036422213 339.58452 192 13350 0 -1598.5906 -118596.99 0 -118596.99 211660.63 -2741.7807 -1935.3463 -118.64476 0.0037063687 0.0035040749 339.58179 193 13350 0 -1598.593 -118596.99 0 -118596.99 211660.63 -2741.7828 -1935.3496 -118.64664 0.0036583022 0.0034460356 339.58033 194 13350 0 -1598.6012 -118596.99 0 -118596.99 211660.63 -2741.7898 -1935.3597 -118.65427 0.0029923061 0.0031723055 339.57539 195 13350 0 -1598.6151 -118596.99 0 -118596.99 211660.63 -2741.8022 -1935.3767 -118.66653 0.00245668 0.0026032694 339.56744 196 13350 0 -1598.6196 -118596.99 0 -118596.99 211660.63 -2741.8056 -1935.3831 -118.6702 0.0031565071 0.0023808107 339.56466 197 13350 0 -1598.6224 -118596.99 0 -118596.99 211660.63 -2741.8067 -1935.3874 -118.67303 0.0033964543 0.0024762373 339.56291 198 13350 0 -1598.6245 -118596.99 0 -118596.99 211660.63 -2741.809 -1935.3894 -118.67508 0.0028167408 0.0026541098 339.56288 199 13350 0 -1598.6245 -118596.99 0 -118596.99 211660.63 -2741.809 -1935.3894 -118.67508 0.0028167408 0.0026541098 339.56288 Loop time of 363.975 on 2 procs for 199 steps with 13350 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118525.973879059 -118596.985433275 -118596.985433275 Force two-norm initial, final = 26.995444 0.00043187355 Force max component initial, final = 1.5147184 3.4623524e-05 Final line search alpha, max atom move = 0.03125 1.0819851e-06 Iterations, force evaluations = 199 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2691 | 9.5358 | 9.8026 | 8.6 | 2.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 269.97 | 276.96 | 283.95 | 42.0 | 76.09 Output | 18.517 | 21.512 | 24.507 | 64.6 | 5.91 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 55.97 | | | 15.38 Nlocal: 6675 ave 6942 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7257.5 ave 7524 max 6991 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: 389376 ave 404872 max 373880 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 778752 Ave neighs/atom = 58.333483 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 24 36 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.9 | 5.9 | 5.9 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 199 13350 0 -1598.6245 -118596.99 0 -118596.99 211660.63 -2741.809 -1935.3894 -118.67508 0.0028167408 0.0026541098 339.56288 200 13350 0 -880.50213 -118597.03 0 -118597.03 211623.61 -1725.2781 -1254.1704 337.94208 0.0028476566 -0.00065957218 166.22838 201 13350 0 -239.82443 -118597.06 0 -118597.06 211591.21 -758.08213 -616.28374 654.89258 0.002702925 0.00068175757 39.740386 202 13350 0 192.95385 -118597.08 0 -118597.08 211571.12 70.389615 -82.286359 590.75829 0.002521229 -0.0024001624 -5.8861707 203 13350 0 -168.20158 -118597.08 0 -118597.08 211591.84 -247.4652 -257.65733 0.51778359 0.0018207032 0.011632357 25.892105 204 13350 0 -57.731263 -118597.08 0 -118597.08 211586.39 -72.047041 -101.46348 0.31673167 0.0024694427 -0.020713099 0.65311129 205 13350 0 26.960798 -118597.08 0 -118597.08 211581.87 33.535582 -4.0872986 51.434112 -5.7665149e-06 0.067418519 0.83492763 206 13350 0 19.255791 -118597.08 0 -118597.08 211582.29 22.630772 10.67279 24.463812 0.0062616597 -0.1826669 -0.39522412 207 13350 0 4.7197381 -118597.08 0 -118597.08 211583.07 4.7108726 -0.54145081 9.9897923 -0.0042959467 0.22045327 0.0056525366 208 13350 0 0.42320209 -118597.08 0 -118597.08 211583.3 -0.31691851 -2.9624691 4.5489939 0.011113876 -0.37523865 0.065879725 209 13350 0 -0.29453089 -118597.08 0 -118597.08 211583.35 -0.62252829 -1.5269345 1.2658702 -0.047000632 1.8514364 0.031574071 210 13350 0 -0.47496768 -118597.08 0 -118597.08 211583.36 -0.54972297 -0.60768145 -0.26749863 -0.012429149 0.51836649 0.010180748 211 13350 0 -0.3516544 -118597.08 0 -118597.08 211583.36 -0.40001142 -0.48375796 -0.17119381 -0.0022093321 0.1248689 0.007681878 212 13350 0 0.026810399 -118597.08 0 -118597.08 211583.34 0.055692203 -0.091173149 0.11591214 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0.84134989 -0.43196959 453 13350 0 -0.35398902 -118597.08 0 -118597.08 211583.3 2.0058571 -1.3685611 -1.699263 -0.22550322 -0.05608813 -1.0599656 454 13350 0 -0.22046685 -118597.08 0 -118597.08 211583.28 1.750936 -0.82534066 -1.5869959 -0.44250548 -1.01998 1.0836547 455 13350 0 0.040643617 -118597.08 0 -118597.08 211583.25 0.10050436 0.43125973 -0.40983324 -0.76610507 2.1342298 1.4771765 456 13350 0 0.32287944 -118597.08 0 -118597.08 211583.21 -1.9258064 1.8214848 1.0729599 -1.0428563 2.9237184 1.0457148 457 13350 0 0.38121074 -118597.08 0 -118597.08 211583.2 -2.4940176 2.0954278 1.542222 -1.0411921 -0.22220694 0.33499629 458 13350 0 0.08604734 -118597.08 0 -118597.08 211583.24 -0.6284252 0.40705459 0.47951263 -0.93487083 -0.14168395 -0.66822299 459 13350 0 0.046489933 -118597.08 0 -118597.08 211583.25 -0.26671032 0.17433743 0.23184269 -0.89356847 0.14918913 -0.099271028 460 13350 0 0.02415619 -118597.08 0 -118597.08 211583.25 -0.13748242 0.085919474 0.12403152 -0.82724136 -0.24575268 0.050922188 461 13350 0 -0.12223204 -118597.08 0 -118597.08 211583.27 0.64590146 -0.47477171 -0.53782588 -0.38299915 0.74533309 0.49610983 462 13350 0 -0.23299332 -118597.08 0 -118597.08 211583.28 1.2427757 -0.90248035 -1.0392753 0.089252004 0.63480386 0.59676945 463 13350 0 -0.18810667 -118597.08 0 -118597.08 211583.28 1.0230296 -0.73741788 -0.84993171 0.13128457 -0.15274639 0.25315715 464 13350 0 -0.080908282 -118597.08 0 -118597.08 211583.26 0.50342376 -0.3358025 -0.41034611 0.11790348 0.17330486 -0.19571398 465 13350 0 -0.035993417 -118597.08 0 -118597.08 211583.26 0.27225851 -0.15345308 -0.22678568 0.11887952 -0.11789549 -0.11564186 466 13350 0 -0.035993417 -118597.08 0 -118597.08 211583.26 0.27225851 -0.15345308 -0.22678568 0.11887952 -0.11789549 -0.11564186 Loop time of 815.787 on 2 procs for 267 steps with 13350 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118596.985433273 -118597.081464663 -118597.081464663 Force two-norm initial, final = 460.79267 0.14335444 Force max component initial, final = 362.21542 0.066737554 Final line search alpha, max atom move = 4.1662205e-07 2.7804337e-08 Iterations, force evaluations = 267 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.084 | 28.367 | 28.649 | 5.3 | 3.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 529.01 | 530.64 | 532.27 | 7.1 | 65.05 Output | 21.563 | 21.619 | 21.675 | 1.2 | 2.65 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 235.2 | | | 28.83 Nlocal: 6675 ave 6680 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7260 ave 7265 max 7255 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: 389130 ave 389420 max 388840 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 778260 Ave neighs/atom = 58.296629 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:19:43