LAMMPS (10 Jan 2012) Processor partition = 2 # temperature accelerated dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site # run this on multiple partitions as # mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad units metal atom_style atomic atom_modify map array boundary p p p atom_modify sort 0 0.0 # temperatures variable tlo equal 1800.0 variable thi equal 2400.0 # coordination number cutoff variable r equal 2.835 # minimization parameters variable etol equal 1.0e-5 variable ftol equal 1.0e-5 variable maxiter equal 100 variable maxeval equal 100 variable dmax equal 1.0e-1 # diamond unit cell variable a equal 5.431 lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 Lattice spacing in x,y,z = 5.431 5.431 5.431 region myreg block 0 4 0 4 0 4 create_box 1 myreg Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 1 MPI processor grid create_atoms 1 region myreg Created 512 atoms mass 1 28.06 group Si type 1 512 atoms in group Si velocity all create ${thi} 5287286 mom yes rot yes dist gaussian velocity all create 2400 5287286 mom yes rot yes dist gaussian # make a vacancy group del id 300 1 atoms in group del delete_atoms group del Deleted 1 atoms, new total = 511 pair_style sw pair_coeff * * Si.sw Si thermo 10 fix 1 all nve fix 2 all langevin ${thi} ${thi} 0.1 48278 fix 2 all langevin 2400 ${thi} 0.1 48278 fix 2 all langevin 2400 2400 0.1 48278 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes # equilibrate run 1000 Memory usage per processor = 2.02216 Mbytes Step Temp E_pair E_mol TotEng Press 0 2397.3877 -2211.666 0 -2053.6238 16437.395 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 50 1355.5121 -2075.899 0 -1986.54 15232.765 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 90 1856.846 -2074.3867 0 -1951.9784 14679.213 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 160 2250.38 -2061.9776 0 -1913.6265 14775.208 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 180 2133.2342 -2054.0585 0 -1913.43 14703.698 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 230 2236.7528 -2050.463 0 -1903.0103 15555.164 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 260 2315.568 -2051.1362 0 -1898.4877 16359.564 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 280 2309.251 -2049.7917 0 -1897.5597 14754.994 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 340 2310.4682 -2042.508 0 -1890.1957 16597.877 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 390 2241.238 -2035.6191 0 -1887.8707 16413.388 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 430 2419.621 -2039.4524 0 -1879.9446 17277.841 440 2400.3962 -2036.392 0 -1878.1515 17353.749 450 2400.084 -2034.8541 0 -1876.6341 17301.395 460 2443.232 -2038.2591 0 -1877.1947 15880.125 470 2399.563 -2032.3026 0 -1874.117 14524.504 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 490 2257.134 -2030.7105 0 -1881.9142 13267.538 500 2303.4365 -2033.254 0 -1881.4053 13303.626 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 530 2244.3528 -2036.563 0 -1888.6093 13611.835 540 2289.2186 -2033.577 0 -1882.6656 14593.524 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 590 2483.692 -2034.8435 0 -1871.1118 16533.816 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 610 2369.1226 -2030.2599 0 -1874.081 15171.807 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 670 2379.955 -2030.0505 0 -1873.1575 15633.06 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 700 2475.846 -2034.693 0 -1871.4786 18851.309 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 730 2435.1585 -2037.6942 0 -1877.162 16882.364 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 750 2326.452 -2029.9922 0 -1876.6263 16117.229 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 830 2323.0047 -2033.1056 0 -1879.967 17703.971 840 2498.7372 -2040.984 0 -1876.2606 17876.907 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 980 2477.0203 -2028.29 0 -1864.9982 14789.439 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 Loop time of 2.37548 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 2.28772 (96.3056) Neigh time (%) = 0.0396614 (1.66962) Comm time (%) = 0.00934577 (0.393427) Outpt time (%) = 0.000915289 (0.0385307) Other time (%) = 0.0378373 (1.59283) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13046 Ave neighs/atom = 25.5303 Neighbor list builds = 56 Dangerous builds = 0 # Eliminate COM motion velocity all zero linear # only output atoms near vacancy compute coord all coord/atom $r compute coord all coord/atom 2.835 dump events all custom 1 dump.prd id type x y z dump_modify events thresh c_coord != 4 compute patom all pe/atom compute pe all reduce sum c_patom compute satom all stress/atom compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) thermo_style custom step temp pe c_pe press v_press compute event all event/displace 1.0 unfix 1 unfix 2 fix 1 all nvt temp ${thi} ${thi} 0.1 fix 1 all nvt temp 2400 ${thi} 0.1 fix 1 all nvt temp 2400 2400 0.1 # tad nsteps nevent tlo thi delta_conf tmax compute # [min etol ftol niter neval] # [neb etol_neb ftol_neb n1steps n2steps nevery] # [min_style min_style] # [neb_style min_style] # [neb_log logfile] tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb Memory usage per processor = 4.42542 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 Loop time of 0.0580611 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.94753371 -2213.26863148 -2213.28029768 Force two-norm initial, final = 70.3784 0.377272 Force max component initial, final = 5.75308 0.037084 Final line search alpha, max atom move = 0.0625 0.00231775 Iterations, force evaluations = 22 50 Pair time (%) = 2.343 (4035.41) Neigh time (%) = 0.0410743 (70.7432) Comm time (%) = 0.0098331 (16.9358) Outpt time (%) = 0.00104833 (1.80556) Other time (%) = -2.3369 (-4024.9) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654 1170 5.492482e-09 -2210.3277 -2210.3277 -2894.16 2894.16 1180 2.6823132e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364 1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072 1200 5.6941397e-07 -2210.3281 -2210.3281 -2893.536 2893.536 1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444 1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466 1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405 1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077 1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238 1260 7.8610014e-06 -2210.3556 -2210.3556 -2950.2634 2950.2634 1270 3.1033339e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128 1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994 1290 3.2733191e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865 1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904 1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686 1320 1.2250413e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221 1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733 1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275 1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624 Loop time of 0.206951 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.32771293 -2210.37997743 -2210.37935652 Force two-norm initial, final = 0.761559 0.223978 Force max component initial, final = 0.141109 0.115869 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.187691 (90.6933) Neigh time (%) = 0 (0) Comm time (%) = 0.00159717 (0.77176) Outpt time (%) = 0.00139236 (0.672799) Other time (%) = 0.0162709 (7.86218) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 27.8513 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624 1360 4.3328896e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621 1370 4.7501887e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594 1380 2.3179452e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476 1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827 1400 4.8191864e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472 1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734 1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038 1430 3.5192587e-07 -2210.38 -2210.38 -2884.9637 2884.9637 1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413 1450 3.4131704e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337 1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776 1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585 1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841 1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409 1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758 1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871 Loop time of 0.164211 on 1 procs for 160 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.37935652 -2210.37998812 -2210.37999469 Force two-norm initial, final = 0.223978 0.00662292 Force max component initial, final = 0.115869 0.00339832 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 160 160 Pair time (%) = 0.151628 (92.3373) Neigh time (%) = 0 (0) Comm time (%) = 0.00127554 (0.77677) Outpt time (%) = 0.000993013 (0.604719) Other time (%) = 0.0103145 (6.28123) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 27.8513 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254 1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251 1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687 1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209 1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889 1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784 1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143 1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397 1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793 1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535 1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317 1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522 1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.23675492 -2213.3373777 -2213.33737924 Force two-norm initial, final = 0.469509 0.00806101 Force max component initial, final = 0.0569166 0.00101257 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.150595 (90.1024) Neigh time (%) = 0 (0) Comm time (%) = 0.00132489 (0.792693) Outpt time (%) = 0.00106812 (0.639061) Other time (%) = 0.0141497 (8.46585) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875 Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737924 -2213.33737924 -2213.33737924 Force two-norm initial, final = 0.00806101 0.00806101 Force max component initial, final = 0.00101257 0.00101257 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191021 (88.4717) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.684629) Outpt time (%) = 0 (0) Other time (%) = 0.000234127 (10.8436) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 1960 1.5298925e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341 1970 1.6774483e-09 -2210.3201 -2210.3201 -2984.637 2984.637 1980 8.1915809e-09 -2210.3201 -2210.3201 -2984.6498 2984.6498 1990 4.4043183e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196 2000 1.736695e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736 2010 8.2973006e-07 -2210.3206 -2210.3206 -2986.245 2986.245 2020 3.1280897e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143 2030 1.0321813e-05 -2210.3256 -2210.3256 -3001.3547 3001.3547 2040 2.3571966e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566 2050 6.5744893e-08 -2210.352 -2210.352 -2977.6133 2977.6133 2060 5.6793351e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595 2070 1.7533506e-06 -2210.3578 -2210.3578 -2960.0547 2960.0547 2080 6.3990654e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118 2090 1.2071723e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833 2100 5.3510687e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078 2110 3.1027508e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323 2120 3.8245439e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031 2130 1.6048232e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563 2140 8.3390819e-08 -2210.3662 -2210.3662 -2927.144 2927.144 2150 1.1404807e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368 Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.32008705 -2210.36646754 -2210.36646754 Force two-norm initial, final = 0.420868 0.0176185 Force max component initial, final = 0.164469 0.00364235 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.190293 (91.7434) Neigh time (%) = 0 (0) Comm time (%) = 0.0016048 (0.773697) Outpt time (%) = 0.00134134 (0.646682) Other time (%) = 0.0141797 (6.83626) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 27.8317 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368 2160 2.6810817e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368 2170 2.9399037e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367 2180 1.4362192e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367 2190 7.7377007e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363 2200 3.0758214e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347 2210 1.5285846e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267 2220 6.9065397e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925 2230 5.2984347e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599 2240 9.1976987e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703 2250 1.8852598e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062 2260 8.4849705e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636 2263 2.8403331e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108 Loop time of 0.115771 on 1 procs for 113 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.36646754 -2210.36667402 -2210.36667448 Force two-norm initial, final = 0.0176185 0.00939525 Force max component initial, final = 0.00364235 0.00201016 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 113 113 Pair time (%) = 0.106894 (92.3322) Neigh time (%) = 0 (0) Comm time (%) = 0.000916481 (0.791634) Outpt time (%) = 0.000726938 (0.627911) Other time (%) = 0.00723362 (6.24822) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623 2360 2.4136758e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623 2370 2.6463553e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624 2380 1.291923e-08 -2213.3235 -2213.3235 -3384.2626 3384.2626 2390 6.9375585e-08 -2213.3235 -2213.3235 -3384.2642 3384.2642 2400 2.7177557e-07 -2213.3236 -2213.3236 -3384.2697 3384.2697 2410 1.2674913e-06 -2213.3242 -2213.3242 -3384.2942 3384.2942 2420 4.2353281e-06 -2213.326 -2213.326 -3384.3357 3384.3357 2430 1.0918189e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338 2440 1.1142917e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492 2450 5.3493734e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646 2460 3.8701125e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529 2470 6.3677933e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689 2480 5.6946852e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752 2490 1.358502e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484 2500 1.4404824e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376 2510 5.0415063e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787 2520 8.3323473e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002 2527 1.1571795e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143 Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.32344573 -2213.33738416 -2213.33738484 Force two-norm initial, final = 0.528634 0.00481446 Force max component initial, final = 0.0645651 0.000839477 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.160748 (89.8867) Neigh time (%) = 0 (0) Comm time (%) = 0.00143218 (0.800844) Outpt time (%) = 0.00114822 (0.642061) Other time (%) = 0.0155056 (8.67036) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143 2530 1.4610464e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143 2540 4.3853458e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143 2550 3.7656975e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143 2560 1.7392829e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 2570 9.0265613e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 2580 3.5138681e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142 2584 6.558358e-11 -2213.3374 -2213.3374 -3383.414 3383.414 Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738484 -2213.33738487 -2213.33738488 Force two-norm initial, final = 0.00481446 0.00469678 Force max component initial, final = 0.000839477 0.000834097 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 57 Pair time (%) = 0.0525458 (89.2344) Neigh time (%) = 0 (0) Comm time (%) = 0.000470877 (0.799653) Outpt time (%) = 0.000401974 (0.682641) Other time (%) = 0.00546646 (9.28327) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 2810 5.8798622e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684 2820 6.4472498e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673 2830 3.1492002e-08 -2210.2792 -2210.2792 -2897.8627 2897.8627 2840 1.6951856e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377 2850 6.7193648e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461 2860 3.2821348e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741 2870 1.358526e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205 2880 4.5479353e-05 -2210.3028 -2210.3028 -2886.963 2886.963 2890 4.8228066e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603 2900 4.8688082e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748 2910 2.1476452e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476 2920 3.3235413e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434 2930 8.7216506e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658 2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084 2950 5.423776e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897 2960 1.1053915e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001 2970 4.2797497e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886 2980 4.9523656e-07 -2210.3652 -2210.3652 -2896.735 2896.735 2990 1.4667391e-06 -2210.366 -2210.366 -2898.7478 2898.7478 3000 2.0477083e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784 Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.27913224 -2210.36659674 -2210.36659674 Force two-norm initial, final = 0.825083 0.0135736 Force max component initial, final = 0.110945 0.00166236 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.190922 (91.7199) Neigh time (%) = 0 (0) Comm time (%) = 0.00161767 (0.777136) Outpt time (%) = 0.00141168 (0.678176) Other time (%) = 0.0142064 (6.82483) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784 3010 1.5913468e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784 3020 1.7449696e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 3030 8.5246056e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 3040 4.5926453e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787 3050 1.8254822e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795 3060 9.0686196e-10 -2210.3666 -2210.3666 -2901.584 2901.584 3070 4.0615755e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008 3080 2.621072e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047 3090 5.7025655e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006 3100 1.3012627e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849 3105 4.2214234e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252 Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.36659674 -2210.3667094 -2210.36671018 Force two-norm initial, final = 0.0135736 0.00748907 Force max component initial, final = 0.00166236 0.000944124 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.10107 (92.1517) Neigh time (%) = 0 (0) Comm time (%) = 0.000841379 (0.767136) Outpt time (%) = 0.000691414 (0.630403) Other time (%) = 0.00707507 (6.45076) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1650 0 -2213.2899 -2213.2899 -3385.937 3385.937 1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937 1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933 1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211 1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613 1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513 1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967 1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635 1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067 1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245 1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602 1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519 1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519 1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368 1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809 1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061 Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2898737 -2213.33737885 -2213.33737963 Force two-norm initial, final = 0.437271 0.00494911 Force max component initial, final = 0.0416374 0.000430705 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.155299 (88.8895) Neigh time (%) = 0 (0) Comm time (%) = 0.0015595 (0.89262) Outpt time (%) = 0.00114512 (0.655443) Other time (%) = 0.0167065 (9.5624) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061 Loop time of 0.00213814 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737963 -2213.33737963 -2213.33737963 Force two-norm initial, final = 0.00494911 0.00494911 Force max component initial, final = 0.000430705 0.000430705 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190687 (89.1838) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.691347) Outpt time (%) = 0 (0) Other time (%) = 0.000216484 (10.1249) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693 1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693 1770 2.235899e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691 1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687 1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659 1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559 1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034 1820 3.6877897e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993 1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665 1840 1.9177705e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524 1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624 1860 3.3368731e-06 -2213.336 -2213.336 -3382.669 3382.669 1870 6.3720492e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616 1880 9.91994e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426 1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428 1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428 1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712 1920 8.1989129e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646 1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028 Loop time of 0.181162 on 1 procs for 179 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30360857 -2213.33736719 -2213.33737 Force two-norm initial, final = 0.485909 0.00530168 Force max component initial, final = 0.043725 0.000398973 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 179 179 Pair time (%) = 0.163223 (90.0976) Neigh time (%) = 0 (0) Comm time (%) = 0.00149083 (0.822927) Outpt time (%) = 0.00124192 (0.685531) Other time (%) = 0.0152066 (8.3939) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028 1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028 Loop time of 0.00228691 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737 -2213.33737 -2213.33737 Force two-norm initial, final = 0.00530168 0.00530168 Force max component initial, final = 0.000398973 0.000398973 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00198984 (87.01) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.750626) Outpt time (%) = 0 (0) Other time (%) = 0.000279903 (12.2394) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739 1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739 1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738 1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735 1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715 1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641 1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266 1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927 1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845 1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502 1950 4.8227526e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954 1960 6.6942334e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845 1970 1.4009562e-07 -2213.337 -2213.337 -3383.4408 3383.4408 1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566 1990 4.6576331e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451 2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344 2010 6.953589e-08 -2213.3373 -2213.3373 -3383.424 3383.424 2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766 2024 1.2268313e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058 Loop time of 0.173934 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.29255922 -2213.33737059 -2213.33737216 Force two-norm initial, final = 0.34231 0.00537878 Force max component initial, final = 0.0293883 0.000432119 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.155098 (89.1709) Neigh time (%) = 0 (0) Comm time (%) = 0.00142884 (0.821486) Outpt time (%) = 0.00114083 (0.6559) Other time (%) = 0.0162659 (9.35175) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058 2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058 Loop time of 0.00217104 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737216 -2213.33737216 -2213.33737216 Force two-norm initial, final = 0.00537878 0.00537878 Force max component initial, final = 0.000432119 0.000432119 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185013 (85.2185) Neigh time (%) = 0 (0) Comm time (%) = 1.43051e-05 (0.658906) Outpt time (%) = 0 (0) Other time (%) = 0.000306606 (14.1226) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414 1960 2.1724453e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414 1970 2.3819893e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413 1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541 1990 6.2540702e-08 -2213.2225 -2213.2225 -3395.539 3395.539 2000 2.4628317e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319 2010 1.1770354e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944 2020 4.3529822e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518 2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564 2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851 2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055 2060 3.5868299e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877 2070 1.2007655e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978 2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502 2090 2.3427817e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558 2100 1.0574464e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832 2110 9.0522995e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891 2120 1.445845e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316 2124 1.4141238e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866 Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2224704 -2213.33736964 -2213.33737137 Force two-norm initial, final = 0.501521 0.00561915 Force max component initial, final = 0.0467143 0.000483905 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.155947 (89.4822) Neigh time (%) = 0 (0) Comm time (%) = 0.00139213 (0.798802) Outpt time (%) = 0.00113678 (0.652284) Other time (%) = 0.0158012 (9.06672) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866 2125 2.2114021e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866 Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737137 -2213.33737137 -2213.33737137 Force two-norm initial, final = 0.00561915 0.00561915 Force max component initial, final = 0.000483905 0.000483905 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190496 (88.0732) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.738536) Outpt time (%) = 0 (0) Other time (%) = 0.000241995 (11.1883) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464 2060 1.703581e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463 2070 1.8678068e-09 -2213.3054 -2213.3054 -3389.0459 3389.0459 2080 9.1183946e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443 2090 4.8964815e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353 2100 1.9179555e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025 2110 8.9432746e-07 -2213.306 -2213.306 -3388.8361 3388.8361 2120 2.9832683e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645 2130 7.9101757e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113 2140 1.4059728e-05 -2213.316 -2213.316 -3385.9997 3385.9997 2150 3.1447562e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969 2160 9.262711e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752 2170 7.901468e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377 2180 1.0390018e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703 2190 1.8468906e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298 2200 6.6229556e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845 2210 1.5304315e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909 2216 4.2859923e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991 Loop time of 0.166266 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30543095 -2213.3373842 -2213.33738492 Force two-norm initial, final = 0.444117 0.00596569 Force max component initial, final = 0.041327 0.000511123 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.148009 (89.0195) Neigh time (%) = 0 (0) Comm time (%) = 0.0013299 (0.799862) Outpt time (%) = 0.00106478 (0.640406) Other time (%) = 0.0158622 (9.54027) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 2217 2.4925714e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991 Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738492 -2213.33738492 -2213.33738492 Force two-norm initial, final = 0.00596569 0.00596569 Force max component initial, final = 0.000511123 0.000511123 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185013 (86.5009) Neigh time (%) = 0 (0) Comm time (%) = 1.40667e-05 (0.657675) Outpt time (%) = 0 (0) Other time (%) = 0.000274658 (12.8414) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 1860 9.759105e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 1870 1.0700433e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 1880 5.2252041e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 1890 2.809586e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 1900 1.1066537e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 1910 5.2926047e-07 -2213.286 -2213.286 -3388.6225 3388.6225 1920 1.9688236e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 1930 8.9708794e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321 1940 2.5679605e-05 -2213.3006 -2213.3006 -3387.164 3387.164 1950 5.3989135e-05 -2213.3268 -2213.3268 -3384.478 3384.478 1960 9.3338371e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052 1970 1.9692682e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047 1980 4.6996226e-07 -2213.337 -2213.337 -3383.446 3383.446 1990 1.709731e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242 2000 1.1357802e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483 2010 2.8598064e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935 2020 8.6657811e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997 Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33732567 -2213.33733387 Force two-norm initial, final = 0.33614 0.00828103 Force max component initial, final = 0.0352185 0.000575638 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.154961 (89.6854) Neigh time (%) = 0 (0) Comm time (%) = 0.00137949 (0.798395) Outpt time (%) = 0.00106215 (0.614734) Other time (%) = 0.0153801 (8.90143) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997 2021 4.8028103e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997 Loop time of 0.00216889 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33733387 -2213.33733387 -2213.33733387 Force two-norm initial, final = 0.00828103 0.00828103 Force max component initial, final = 0.000575638 0.000575638 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191808 (88.4357) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.703529) Outpt time (%) = 0 (0) Other time (%) = 0.000235558 (10.8607) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.2819 -2213.2819 -3379.494 3379.494 2060 4.1041292e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942 2070 4.4998677e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953 2080 2.1970279e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002 2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272 2100 4.6347769e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254 2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168 2120 7.5990356e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368 2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723 2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212 2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284 2160 1.7480413e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907 2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583 2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411 2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497 2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039 2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466 2220 6.8343453e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999 2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964 Loop time of 0.177605 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28193621 -2213.33734644 -2213.3373494 Force two-norm initial, final = 0.689328 0.00700012 Force max component initial, final = 0.0833432 0.000442433 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.158837 (89.4327) Neigh time (%) = 0 (0) Comm time (%) = 0.00146246 (0.823433) Outpt time (%) = 0.00118589 (0.667714) Other time (%) = 0.0161197 (9.07615) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964 2228 3.431916e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964 Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3373494 -2213.3373494 -2213.3373494 Force two-norm initial, final = 0.00700012 0.00700012 Force max component initial, final = 0.000442433 0.000442433 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190616 (88.284) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.795053) Outpt time (%) = 0 (0) Other time (%) = 0.000235796 (10.9209) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826 2260 4.8449233e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828 2270 5.3122703e-09 -2213.2572 -2213.2572 -3375.5845 3375.5845 2280 2.5941141e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916 2290 1.3949922e-07 -2213.2572 -2213.2572 -3375.631 3375.631 2300 5.4962428e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742 2310 2.6322916e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904 2320 9.7636218e-06 -2213.263 -2213.263 -3378.843 3378.843 2330 3.9612448e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494 2340 4.8440939e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143 2350 6.344483e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591 2360 1.4017164e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554 2370 3.7843559e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013 2380 5.7258242e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216 2390 5.277182e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511 2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743 2410 4.1351677e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717 2420 8.5422684e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531 Loop time of 0.170927 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.25716335 -2213.33732655 -2213.33733571 Force two-norm initial, final = 0.748959 0.00987455 Force max component initial, final = 0.0606848 0.00111504 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.153118 (89.5807) Neigh time (%) = 0 (0) Comm time (%) = 0.00143552 (0.839843) Outpt time (%) = 0.00106287 (0.621827) Other time (%) = 0.015311 (8.95762) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531 2421 6.8290527e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531 Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33733571 -2213.33733571 -2213.33733571 Force two-norm initial, final = 0.00987455 0.00987455 Force max component initial, final = 0.00111504 0.00111504 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190997 (88.3047) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.705467) Outpt time (%) = 0 (0) Other time (%) = 0.000237703 (10.9899) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225 2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225 2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224 2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224 2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224 2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221 2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204 2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132 2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595 2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982 2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036 2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564 2570 7.7478715e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603 2580 6.7369486e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773 2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081 2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498 2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844 2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776 2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 Loop time of 0.177713 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.327815 -2213.33738222 -2213.33738274 Force two-norm initial, final = 0.222772 0.00285014 Force max component initial, final = 0.0222752 0.000188521 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.159945 (90.0016) Neigh time (%) = 0 (0) Comm time (%) = 0.00140929 (0.793016) Outpt time (%) = 0.00112271 (0.631757) Other time (%) = 0.0152364 (8.57359) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863 Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738274 -2213.33738274 -2213.33738274 Force two-norm initial, final = 0.00285014 0.00285014 Force max component initial, final = 0.000188521 0.000188521 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191212 (88.4819) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.794351) Outpt time (%) = 0 (0) Other time (%) = 0.000231743 (10.7237) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 1960 9.6005278e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 1970 1.0526577e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 1980 5.1403581e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 1990 2.7640841e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2000 1.0889613e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2010 5.2120037e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 2020 1.9445434e-06 -2213.3089 -2213.3089 -3386.112 3386.112 2030 8.7364936e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994 2040 1.8850127e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573 2050 2.3891927e-05 -2213.3315 -2213.3315 -3383.613 3383.613 2060 7.8691973e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122 2070 1.3735612e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316 2080 4.4003067e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249 2090 1.606976e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855 2100 2.8631351e-08 -2213.3374 -2213.3374 -3383.375 3383.375 2110 4.9455598e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204 2120 1.8255471e-08 -2213.3374 -2213.3374 -3383.378 3383.378 2125 4.0832807e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 Loop time of 0.175845 on 1 procs for 175 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30773729 -2213.33738167 -2213.33738232 Force two-norm initial, final = 0.333398 0.00513243 Force max component initial, final = 0.0311417 0.000345599 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 175 175 Pair time (%) = 0.156633 (89.0742) Neigh time (%) = 0 (0) Comm time (%) = 0.00162125 (0.921974) Outpt time (%) = 0.00114179 (0.649314) Other time (%) = 0.0164495 (9.35451) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 2126 1.8449003e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967 Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738232 -2213.33738232 -2213.33738232 Force two-norm initial, final = 0.00513243 0.00513243 Force max component initial, final = 0.000345599 0.000345599 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00188804 (86.8026) Neigh time (%) = 0 (0) Comm time (%) = 1.54972e-05 (0.712485) Outpt time (%) = 0 (0) Other time (%) = 0.000271559 (12.4849) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.279 -2213.279 -3383.9095 3383.9095 2060 2.7846745e-10 -2213.279 -2213.279 -3383.9096 3383.9096 2070 3.0531216e-09 -2213.279 -2213.279 -3383.9106 3383.9106 2080 1.4905089e-08 -2213.279 -2213.279 -3383.9151 3383.9151 2090 8.0041626e-08 -2213.279 -2213.279 -3383.9397 3383.9397 2100 3.1359058e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291 2110 1.4634588e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729 2120 4.9142289e-06 -2213.282 -2213.282 -3385.8876 3385.8876 2130 1.4128599e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451 2140 2.9224409e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629 2150 5.6498385e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584 2160 4.0749685e-06 -2213.336 -2213.336 -3385.0199 3385.0199 2170 8.2333881e-07 -2213.3364 -2213.3364 -3382.892 3382.892 2180 1.0497419e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746 2190 2.76085e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949 2200 6.106254e-08 -2213.3372 -2213.3372 -3383.104 3383.104 2210 1.5256666e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975 2220 2.6704862e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073 2230 6.8526677e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852 2236 2.1545678e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888 Loop time of 0.190585 on 1 procs for 186 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2789707 -2213.33734712 -2213.33734808 Force two-norm initial, final = 0.56781 0.00735174 Force max component initial, final = 0.0625 0.000470746 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 186 186 Pair time (%) = 0.171801 (90.144) Neigh time (%) = 0 (0) Comm time (%) = 0.0016675 (0.874938) Outpt time (%) = 0.00120163 (0.630496) Other time (%) = 0.0159149 (8.35057) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888 2237 3.7853564e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888 Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33734808 -2213.33734808 -2213.33734808 Force two-norm initial, final = 0.00735174 0.00735174 Force max component initial, final = 0.000470746 0.000470746 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0019989 (90.0731) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.719811) Outpt time (%) = 0 (0) Other time (%) = 0.000204325 (9.20713) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674 2160 4.7985913e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673 2170 5.261146e-09 -2213.2611 -2213.2611 -3398.266 3398.266 2180 2.5683615e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604 2190 1.3789868e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297 2200 5.398879e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179 2210 2.5107264e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511 2220 8.2992308e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017 2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163 2240 3.3601887e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631 2250 7.0060093e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395 2260 7.9442438e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414 2270 7.2349333e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294 2280 1.1398035e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951 2290 3.2511029e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635 2300 4.6408892e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608 2310 1.4104966e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878 2320 2.4891615e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277 2330 6.260943e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759 2333 9.4099887e-09 -2213.3373 -2213.3373 -3383.403 3383.403 Loop time of 0.185613 on 1 procs for 183 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.26108707 -2213.33733837 -2213.33733897 Force two-norm initial, final = 0.745371 0.00781094 Force max component initial, final = 0.0730043 0.000540572 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 183 183 Pair time (%) = 0.1679 (90.4567) Neigh time (%) = 0 (0) Comm time (%) = 0.00154209 (0.830809) Outpt time (%) = 0.00126696 (0.682579) Other time (%) = 0.0149045 (8.02987) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2333 0 -2213.3373 -2213.3373 -3383.403 3383.403 2334 4.2729997e-16 -2213.3373 -2213.3373 -3383.403 3383.403 Loop time of 0.00216818 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33733897 -2213.33733897 -2213.33733897 Force two-norm initial, final = 0.00781094 0.00781094 Force max component initial, final = 0.000540572 0.000540572 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190496 (87.8601) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.73675) Outpt time (%) = 0 (0) Other time (%) = 0.00024724 (11.4031) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.3202 -2213.3202 -3392.9843 3392.9843 2260 7.5019294e-11 -2213.3202 -2213.3202 -3392.9842 3392.9842 2270 8.2254855e-10 -2213.3202 -2213.3202 -3392.9829 3392.9829 2280 4.0165229e-09 -2213.3202 -2213.3202 -3392.9771 3392.9771 2290 2.1593311e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454 2300 8.4999882e-08 -2213.3202 -2213.3202 -3392.8299 3392.8299 2310 4.0526557e-07 -2213.3204 -2213.3204 -3392.2509 3392.2509 2320 1.4896325e-06 -2213.321 -2213.321 -3390.3311 3390.3311 2330 6.3507607e-06 -2213.3235 -2213.3235 -3383.617 3383.617 2340 1.1918931e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363 2350 1.4402295e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328 2360 6.6854132e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113 2370 2.2765377e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181 2380 8.759794e-07 -2213.337 -2213.337 -3384.07 3384.07 2390 3.9799916e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384 2400 9.5798875e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819 2410 4.1403497e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938 2420 3.5463257e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829 2421 4.3850101e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282 Loop time of 0.170143 on 1 procs for 171 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.32015715 -2213.33738337 -2213.33738379 Force two-norm initial, final = 0.294714 0.00452903 Force max component initial, final = 0.0683941 0.00121877 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 171 171 Pair time (%) = 0.150608 (88.5186) Neigh time (%) = 0 (0) Comm time (%) = 0.00136685 (0.803355) Outpt time (%) = 0.00113153 (0.665049) Other time (%) = 0.0170364 (10.013) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282 2422 1.436605e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282 Loop time of 0.00213218 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738379 -2213.33738379 -2213.33738379 Force two-norm initial, final = 0.00452903 0.00452903 Force max component initial, final = 0.00121877 0.00121877 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00184989 (86.7606) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.749189) Outpt time (%) = 0 (0) Other time (%) = 0.000266314 (12.4902) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2350 0 -2213.2843 -2213.2843 -3394.0284 3394.0284 2360 2.2311245e-10 -2213.2843 -2213.2843 -3394.0283 3394.0283 2370 2.4462886e-09 -2213.2843 -2213.2843 -3394.0273 3394.0273 2380 1.194458e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231 2390 6.4197323e-08 -2213.2844 -2213.2844 -3393.9995 3393.9995 2400 2.523926e-07 -2213.2845 -2213.2845 -3393.914 3393.914 2410 1.196772e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824 2420 4.2889245e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216 2430 1.5964059e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863 2440 2.8858869e-05 -2213.305 -2213.305 -3386.1329 3386.1329 2450 4.7229145e-05 -2213.327 -2213.327 -3382.3121 3382.3121 2460 1.2378775e-06 -2213.336 -2213.336 -3379.1759 3379.1759 2470 2.9889387e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725 2480 8.5955445e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767 2490 4.7569238e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802 2500 1.2051995e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438 2510 3.1320506e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235 2520 3.101594e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805 2526 2.1687063e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174 Loop time of 0.177149 on 1 procs for 176 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28432503 -2213.33737947 -2213.33737967 Force two-norm initial, final = 0.50825 0.00407659 Force max component initial, final = 0.0632063 0.000344708 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 176 176 Pair time (%) = 0.158315 (89.3682) Neigh time (%) = 0 (0) Comm time (%) = 0.00141191 (0.797021) Outpt time (%) = 0.00115061 (0.649514) Other time (%) = 0.0162716 (9.18525) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174 2530 1.8622614e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174 2540 4.0177888e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174 2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173 2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173 2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172 2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167 2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146 Loop time of 0.064496 on 1 procs for 64 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737967 -2213.33737974 -2213.33737975 Force two-norm initial, final = 0.00407659 0.00403716 Force max component initial, final = 0.000344708 0.000336869 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 64 Pair time (%) = 0.0568862 (88.2011) Neigh time (%) = 0 (0) Comm time (%) = 0.000531912 (0.82472) Outpt time (%) = 0.000393867 (0.610685) Other time (%) = 0.00668406 (10.3635) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793 2110 4.1246415e-10 -2210.7729 -2210.7729 -2967.879 2967.879 2120 4.5225607e-09 -2210.7729 -2210.7729 -2967.8763 2967.8763 2130 2.2088106e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643 2140 1.1883177e-07 -2210.773 -2210.773 -2967.7987 2967.7987 2150 4.698326e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592 2160 2.2700454e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447 2170 8.9300962e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294 2180 2.4920096e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925 2190 1.262883e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718 2200 3.6077565e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637 2210 1.239225e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107 2220 6.0604768e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749 2230 6.4295145e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174 2240 7.4418738e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213 2250 1.9477739e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382 2260 1.2755962e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328 2270 5.4045486e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356 2280 2.9465389e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239 2290 7.1059813e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802 2300 3.6569336e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212 Loop time of 0.202761 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.7729333 -2210.81885658 -2210.81885774 Force two-norm initial, final = 0.691047 0.0260478 Force max component initial, final = 0.105579 0.00180945 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.186224 (91.8442) Neigh time (%) = 0 (0) Comm time (%) = 0.00163412 (0.805934) Outpt time (%) = 0.00133944 (0.660598) Other time (%) = 0.0135632 (6.68923) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212 2310 5.8602133e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212 2320 6.4258883e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212 2330 3.1390421e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211 2340 1.6907981e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209 2350 6.7127571e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202 2360 3.3186455e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163 2370 1.4301135e-08 -2210.8189 -2210.8189 -2923.802 2923.802 2380 8.1184054e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212 2390 2.0875285e-07 -2210.819 -2210.819 -2923.4777 2923.4777 2400 5.8802415e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958 2410 1.8769502e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696 2415 2.4146446e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615 Loop time of 0.117565 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.81885774 -2210.81938017 -2210.81938057 Force two-norm initial, final = 0.0260478 0.00887173 Force max component initial, final = 0.00180945 0.000613346 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.108153 (91.994) Neigh time (%) = 0 (0) Comm time (%) = 0.000929832 (0.79091) Outpt time (%) = 0.000740051 (0.629483) Other time (%) = 0.0077424 (6.58564) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 27.8434 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 2260 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 2270 1.5334501e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 2280 7.4876536e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 2290 4.02489e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 2300 1.5833913e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 2310 7.5293729e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 2320 2.7365972e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952 2330 1.1244909e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244 2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289 2350 4.1152973e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168 2360 1.4553291e-06 -2213.3351 -2213.3351 -3384.719 3384.719 2370 5.4767725e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382 2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122 2390 1.5598347e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317 2400 4.0305476e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469 2410 3.4028301e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493 2420 4.4445479e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509 2430 3.9187387e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685 2431 4.8187594e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184 Loop time of 0.182766 on 1 procs for 181 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2957145 -2213.3373868 -2213.3373872 Force two-norm initial, final = 0.402399 0.00318128 Force max component initial, final = 0.0392624 0.000297337 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 181 181 Pair time (%) = 0.162217 (88.7569) Neigh time (%) = 0 (0) Comm time (%) = 0.00162959 (0.891627) Outpt time (%) = 0.00125885 (0.688777) Other time (%) = 0.0176601 (9.66271) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184 2432 7.0880876e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184 Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3373872 -2213.3373872 -2213.3373872 Force two-norm initial, final = 0.00318128 0.00318128 Force max component initial, final = 0.000297337 0.000297337 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193501 (88.8062) Neigh time (%) = 0 (0) Comm time (%) = 1.81198e-05 (0.831601) Outpt time (%) = 0 (0) Other time (%) = 0.000225782 (10.3622) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2400 0 -2210.788 -2210.788 -2941.47 2941.47 2410 2.717718e-10 -2210.788 -2210.788 -2941.47 2941.47 2420 2.9799393e-09 -2210.788 -2210.788 -2941.4692 2941.4692 2430 1.455482e-08 -2210.788 -2210.788 -2941.4659 2941.4659 2440 7.8326e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479 2450 3.100633e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819 2460 1.5065646e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444 2470 6.0840077e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331 2480 2.0190612e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229 2490 8.4271542e-08 -2210.8052 -2210.8052 -2934.681 2934.681 2500 2.4753356e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736 2510 8.9188865e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988 2520 3.2188083e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796 2530 2.865221e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088 2540 6.5344003e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236 2550 8.6690346e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698 2560 6.9449439e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086 2570 2.8724959e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471 2580 5.5647633e-08 -2210.819 -2210.819 -2923.8536 2923.8536 2590 2.3757789e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132 2600 4.6174826e-09 -2210.8193 -2210.8193 -2922.481 2922.481 Loop time of 0.19888 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.78801151 -2210.81930562 -2210.81930692 Force two-norm initial, final = 0.56094 0.0127789 Force max component initial, final = 0.150366 0.000849706 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.182968 (91.9993) Neigh time (%) = 0 (0) Comm time (%) = 0.00159454 (0.801761) Outpt time (%) = 0.00133061 (0.669053) Other time (%) = 0.0129867 (6.52989) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2600 0 -2210.8193 -2210.8193 -2922.481 2922.481 2610 1.4104605e-13 -2210.8193 -2210.8193 -2922.481 2922.481 2620 1.5465914e-12 -2210.8193 -2210.8193 -2922.481 2922.481 2630 7.5544895e-12 -2210.8193 -2210.8193 -2922.481 2922.481 2640 4.0677571e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809 2650 1.6121201e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805 2660 7.913495e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788 2670 3.2526764e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725 2680 1.6588649e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389 2690 5.0737643e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285 2700 1.5431378e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145 2705 1.3283532e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323 Loop time of 0.10693 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.81930692 -2210.8194398 -2210.81944388 Force two-norm initial, final = 0.0127789 0.00258959 Force max component initial, final = 0.000849706 0.000179098 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.0983393 (91.9661) Neigh time (%) = 0 (0) Comm time (%) = 0.000846148 (0.79131) Outpt time (%) = 0.000670195 (0.62676) Other time (%) = 0.00707436 (6.61587) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 27.8434 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644 2560 4.7353658e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646 2570 5.1918294e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671 2580 2.5345296e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777 2590 1.3608437e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356 2600 5.3281307e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462 2610 2.4786184e-06 -2213.258 -2213.258 -3377.3963 3377.3963 2620 8.205089e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079 2630 2.0903361e-05 -2213.27 -2213.27 -3391.8895 3391.8895 2640 3.5733333e-05 -2213.284 -2213.284 -3388.8351 3388.8351 2650 7.3789858e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434 2660 5.9960772e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043 2670 2.6098042e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314 2680 2.0817625e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442 2690 4.5811276e-07 -2213.337 -2213.337 -3382.7857 3382.7857 2700 9.3155363e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373 2710 6.4521508e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922 2720 2.0009404e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668 2730 8.5425347e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398 Loop time of 0.180418 on 1 procs for 180 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.25650649 -2213.3373643 -2213.33737054 Force two-norm initial, final = 0.740445 0.00745891 Force max component initial, final = 0.0685478 0.000883885 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 180 180 Pair time (%) = 0.161377 (89.4464) Neigh time (%) = 0 (0) Comm time (%) = 0.0014379 (0.796984) Outpt time (%) = 0.00112987 (0.626249) Other time (%) = 0.0164728 (9.13036) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398 2731 3.8965179e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398 Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737054 -2213.33737054 -2213.33737054 Force two-norm initial, final = 0.00745891 0.00745891 Force max component initial, final = 0.000883885 0.000883885 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0018487 (86.6272) Neigh time (%) = 0 (0) Comm time (%) = 1.69277e-05 (0.793207) Outpt time (%) = 0 (0) Other time (%) = 0.000268459 (12.5796) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253 2710 4.3849904e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254 2720 4.8080804e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261 2730 2.3484002e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291 2740 1.2637858e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454 2750 5.0030956e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051 2760 2.4309811e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058 2770 9.8029412e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363 2780 2.9727756e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268 2790 7.7909667e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729 2800 2.2359717e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122 2810 6.1963956e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828 2820 2.4428475e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446 2830 2.5773621e-06 -2210.8159 -2210.8159 -2925.837 2925.837 2840 3.3120249e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207 2850 6.6456992e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978 2860 4.3130811e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292 2870 1.8148807e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346 2880 9.8118539e-09 -2210.8192 -2210.8192 -2922.422 2922.422 2890 2.3962018e-08 -2210.8192 -2210.8192 -2922.368 2922.368 2900 1.0538236e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417 Loop time of 0.198874 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.78746295 -2210.81919575 -2210.81919728 Force two-norm initial, final = 0.712523 0.0170138 Force max component initial, final = 0.0715418 0.00121796 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.182559 (91.7961) Neigh time (%) = 0 (0) Comm time (%) = 0.00161266 (0.810897) Outpt time (%) = 0.00132155 (0.664518) Other time (%) = 0.0133812 (6.7285) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 27.8434 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417 2910 2.5001933e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417 2920 2.7414228e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417 2930 1.3388206e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417 2940 7.2031936e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416 2950 2.8428363e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413 2960 1.3740555e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395 2970 5.2326376e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332 2980 2.4461595e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017 2990 8.6005219e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935 3000 3.0664643e-07 -2210.8194 -2210.8194 -2921.698 2921.698 3003 3.7174658e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041 Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.81919728 -2210.81941514 -2210.81942806 Force two-norm initial, final = 0.0170138 0.00497533 Force max component initial, final = 0.00121796 0.000351084 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 103 103 Pair time (%) = 0.0950263 (92.0351) Neigh time (%) = 0 (0) Comm time (%) = 0.000826597 (0.800578) Outpt time (%) = 0.000650883 (0.630395) Other time (%) = 0.00674629 (6.53394) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 27.8434 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783 2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783 2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783 2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781 2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773 2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744 2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583 2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875 2930 1.9552723e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209 2940 3.6464704e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863 2950 7.3647367e-05 -2213.323 -2213.323 -3384.6976 3384.6976 2960 7.900643e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939 2970 2.8206522e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591 2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259 2990 4.8234216e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264 3000 2.4854974e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588 3010 3.5744823e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867 3018 1.182628e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 Loop time of 0.167153 on 1 procs for 168 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.26262303 -2213.33737828 -2213.33737942 Force two-norm initial, final = 0.520132 0.00492247 Force max component initial, final = 0.0761579 0.0003736 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 168 168 Pair time (%) = 0.149857 (89.6524) Neigh time (%) = 0 (0) Comm time (%) = 0.00137448 (0.822291) Outpt time (%) = 0.00106096 (0.634726) Other time (%) = 0.0148609 (8.89058) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 3019 1.6970389e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948 Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737942 -2213.33737942 -2213.33737942 Force two-norm initial, final = 0.00492247 0.00492247 Force max component initial, final = 0.0003736 0.0003736 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00190592 (88.7335) Neigh time (%) = 0 (0) Comm time (%) = 1.50204e-05 (0.699301) Outpt time (%) = 0 (0) Other time (%) = 0.000226974 (10.5672) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416 3010 9.2425308e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416 3020 1.013388e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414 3030 4.9485413e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405 3040 2.6601212e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357 3050 1.0480283e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175 3060 4.9843445e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086 3070 1.8196433e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083 3080 3.4803095e-05 -2210.787 -2210.787 -2983.8059 2983.8059 3090 1.3412422e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237 3100 3.4970641e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013 3110 1.2101084e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601 3120 7.5960261e-07 -2210.805 -2210.805 -2956.7557 2956.7557 3130 6.9281411e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744 3140 2.1488689e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356 3150 2.2681179e-07 -2210.8165 -2210.8165 -2931.1534 2931.1534 3160 1.3924044e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223 3170 5.7727535e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451 3180 3.1480161e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092 3190 7.5484366e-08 -2210.8186 -2210.8186 -2925.88 2925.88 3200 3.8950711e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602 Loop time of 0.204669 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2210.76347178 -2210.81881501 -2210.81881625 Force two-norm initial, final = 1.03445 0.0268825 Force max component initial, final = 0.102997 0.00189104 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.18813 (91.919) Neigh time (%) = 0 (0) Comm time (%) = 0.00166202 (0.812051) Outpt time (%) = 0.00139952 (0.683795) Other time (%) = 0.0134778 (6.58517) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 27.8474 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602 3210 6.2418299e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602 3220 6.8443407e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602 3230 3.3434531e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601 3240 1.8008948e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598 3250 7.149727e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586 3260 3.5344124e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525 3270 1.5223557e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301 3280 8.6448584e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031 3290 2.2273374e-07 -2210.819 -2210.819 -2924.6231 2924.6231 3300 6.281021e-07 -2210.8193 -2210.8193 -2923.116 2923.116 3310 2.0249275e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256 3315 2.6067974e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149 Loop time of 0.117971 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2210.81881625 -2210.81937404 -2210.81937447 Force two-norm initial, final = 0.0268825 0.00921546 Force max component initial, final = 0.00189104 0.000621013 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.108736 (92.1717) Neigh time (%) = 0 (0) Comm time (%) = 0.00102711 (0.870644) Outpt time (%) = 0.000731945 (0.620445) Other time (%) = 0.00747609 (6.33723) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 27.8434 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226 2460 7.7585564e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226 2470 8.506936e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223 2480 4.1541375e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212 2490 2.2338011e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152 2500 8.8011716e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933 2510 4.213848e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832 2520 1.5768872e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123 2530 7.3455894e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075 2540 1.6663334e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638 2550 3.0708075e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457 2560 2.3946628e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852 2570 5.7379092e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046 2580 1.7649567e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059 2590 4.2238132e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793 2600 4.5272412e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548 2610 2.3127141e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329 2620 1.9691208e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164 Loop time of 0.17055 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3046868 -2213.33738096 -2213.33738123 Force two-norm initial, final = 0.299713 0.0041602 Force max component initial, final = 0.0331465 0.0003742 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.151762 (88.9837) Neigh time (%) = 0 (0) Comm time (%) = 0.00138164 (0.810105) Outpt time (%) = 0.00105715 (0.619846) Other time (%) = 0.0163496 (9.58636) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164 2621 1.2121467e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164 Loop time of 0.00216484 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738123 -2213.33738123 -2213.33738123 Force two-norm initial, final = 0.0041602 0.0041602 Force max component initial, final = 0.0003742 0.0003742 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191522 (88.4692) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.748899) Outpt time (%) = 0 (0) Other time (%) = 0.000233412 (10.7819) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916 2710 2.4265039e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915 2720 2.6605696e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902 2730 1.2992362e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844 2740 6.9869065e-08 -2213.2289 -2213.2289 -3402.4528 3402.4528 2750 2.7535536e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376 2760 1.3200975e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582 2770 4.9527016e-06 -2213.2318 -2213.2318 -3399.8182 3399.8182 2780 2.2613276e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408 2790 5.6803742e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055 2800 0.00011279578 -2213.3168 -2213.3168 -3385.0447 3385.0447 2810 1.848032e-06 -2213.3351 -2213.3351 -3381.3633 3381.3633 2820 4.9280673e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767 2830 1.5104501e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308 2840 1.038024e-07 -2213.3371 -2213.3371 -3382.141 3382.141 2850 2.5554762e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295 2860 1.6313319e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007 2870 2.5474388e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541 2874 1.3718448e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084 Loop time of 0.172698 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.22889348 -2213.33735543 -2213.3373574 Force two-norm initial, final = 0.530036 0.0076394 Force max component initial, final = 0.0541313 0.000707933 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.154123 (89.2444) Neigh time (%) = 0 (0) Comm time (%) = 0.00135875 (0.786777) Outpt time (%) = 0.00113487 (0.657143) Other time (%) = 0.0160811 (9.31168) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084 2875 4.0873793e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084 Loop time of 0.0021348 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3373574 -2213.3373574 -2213.3373574 Force two-norm initial, final = 0.0076394 0.0076394 Force max component initial, final = 0.000707933 0.000707933 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00184584 (86.4642) Neigh time (%) = 0 (0) Comm time (%) = 1.97887e-05 (0.92696) Outpt time (%) = 0 (0) Other time (%) = 0.000269175 (12.6089) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2950 0 -2213.267 -2213.267 -3390.271 3390.271 2960 1.4574484e-10 -2213.267 -2213.267 -3390.271 3390.271 2970 1.5980015e-09 -2213.267 -2213.267 -3390.2709 3390.2709 2980 7.8026446e-09 -2213.267 -2213.267 -3390.2708 3390.2708 2990 4.1936535e-08 -2213.267 -2213.267 -3390.2699 3390.2699 3000 1.6488985e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668 3010 7.8231987e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497 3020 2.8276862e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775 3030 1.2077664e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067 3040 3.2131282e-05 -2213.2867 -2213.2867 -3388.647 3388.647 3050 7.2886875e-05 -2213.3219 -2213.3219 -3385.42 3385.42 3060 3.936633e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665 3070 1.051171e-07 -2213.337 -2213.337 -3383.4665 3383.4665 3080 3.0631308e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085 3090 3.6618175e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692 3100 2.053406e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501 3110 4.4711177e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 3117 6.584192e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018 Loop time of 0.167823 on 1 procs for 167 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.26696081 -2213.33737238 -2213.33737354 Force two-norm initial, final = 0.410782 0.00864358 Force max component initial, final = 0.0411416 0.000542984 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 167 167 Pair time (%) = 0.148379 (88.4143) Neigh time (%) = 0 (0) Comm time (%) = 0.00142622 (0.849837) Outpt time (%) = 0.00110912 (0.660889) Other time (%) = 0.0169082 (10.075) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018 3118 5.2325575e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018 Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737354 -2213.33737354 -2213.33737354 Force two-norm initial, final = 0.00864358 0.00864358 Force max component initial, final = 0.000542984 0.000542984 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185585 (84.1604) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.735215) Outpt time (%) = 0 (0) Other time (%) = 0.000333071 (15.1043) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Loop time of 25.5012 on 1 procs for 22 steps with 511 atoms TAD stats: NEB time (%) = 6.39894 (25.0927) Dynamics time (%) = 0 (0) Quench time (%) = 0 (0) Comm time (%) = 0 (0) Output time (%) = 0 (0) Other time (%) = 19.1023 (74.9073) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0