LAMMPS (10 Jan 2012) Processor partition = 0 # 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 2.29764 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 2.212 (96.2728) Neigh time (%) = 0.0380576 (1.65637) Comm time (%) = 0.00937772 (0.408145) Outpt time (%) = 0.000854254 (0.0371796) Other time (%) = 0.0373483 (1.6255) 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 WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186) 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 0.056602 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 (%) = 2.26599 (4003.38) Neigh time (%) = 0.0393827 (69.5783) Comm time (%) = 0.00982785 (17.3631) Outpt time (%) = 0.000987291 (1.74427) Other time (%) = -2.25959 (-3992.06) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 1010 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259 1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221 1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692 1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 Loop time of 0.118127 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718 1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481 1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313 Loop time of 0.053453 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.13753129 -2213.28726611 -2213.30768807 Force two-norm initial, final = 69.8993 0.393595 Force max component initial, final = 5.77386 0.0351926 Final line search alpha, max atom move = 0.0625 0.00219954 Iterations, force evaluations = 21 47 Pair time (%) = 0.165981 (310.517) Neigh time (%) = 0.00266719 (4.98979) Comm time (%) = 0.00088954 (1.66415) Outpt time (%) = 0.000467539 (0.874673) Other time (%) = -0.116552 (-218.046) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04 1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98 1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869 1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 Loop time of 0.117771 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274 Loop time of 0.0450199 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.6053966 -2213.28959352 -2213.29983791 Force two-norm initial, final = 69.6046 0.748699 Force max component initial, final = 5.74698 0.0726766 Final line search alpha, max atom move = 0.027558 0.00200282 Iterations, force evaluations = 22 38 Pair time (%) = 0.322782 (716.976) Neigh time (%) = 0.00598431 (13.2926) Comm time (%) = 0.0017283 (3.83896) Outpt time (%) = 0.000790834 (1.75663) Other time (%) = -0.286265 (-635.865) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279 1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935 1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052 1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 Loop time of 0.118367 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336 Loop time of 0.0429959 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2026.4849309 -2210.31026004 -2210.32771293 Force two-norm initial, final = 68.6653 0.761559 Force max component initial, final = 6.34931 0.141109 Final line search alpha, max atom move = 0.0882148 0.0124479 Iterations, force evaluations = 21 34 Pair time (%) = 0.478172 (1112.13) Neigh time (%) = 0.00935435 (21.7564) Comm time (%) = 0.00252748 (5.87841) Outpt time (%) = 0.00111485 (2.59291) Other time (%) = -0.448173 (-1042.36) 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 = 2 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767 1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767 1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266 1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772 1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685 1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786 1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094 1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265 1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945 1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667 1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336 1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536 1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343 1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976 1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 Loop time of 0.206946 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.28029768 -2213.33738596 -2213.33738618 Force two-norm initial, final = 0.377272 0.00293675 Force max component initial, final = 0.037084 0.000222795 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174457 (84.3005) Neigh time (%) = 0 (0) Comm time (%) = 0.00161886 (0.782263) Outpt time (%) = 0.00132656 (0.641018) Other time (%) = 0.0295441 (14.2762) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994 1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994 1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994 1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994 1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993 1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989 1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979 1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943 1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952 1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964 1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936 1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959 1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948 1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948 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 = -2213.33738618 -2213.33738907 -2213.33738907 Force two-norm initial, final = 0.00293675 0.000224324 Force max component initial, final = 0.000222795 1.76742e-05 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 160 160 Pair time (%) = 0.140128 (85.334) Neigh time (%) = 0 (0) Comm time (%) = 0.00130105 (0.792305) Outpt time (%) = 0.000990391 (0.603122) Other time (%) = 0.0217917 (13.2706) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188 1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153 1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853 1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 Loop time of 0.118299 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214 Loop time of 0.0495429 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.82067407 -2213.28714333 -2213.29839385 Force two-norm initial, final = 68.8953 0.36274 Force max component initial, final = 5.69006 0.0348831 Final line search alpha, max atom move = 0.0625 0.00218019 Iterations, force evaluations = 20 44 Pair time (%) = 0.302571 (610.725) Neigh time (%) = 0.0026772 (5.40381) Comm time (%) = 0.00215602 (4.35182) Outpt time (%) = 0.00132084 (2.66605) Other time (%) = -0.259182 (-523.147) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71 1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641 1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169 1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 Loop time of 0.117162 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022 Loop time of 0.0496922 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.58917598 -2213.27814112 -2213.29880222 Force two-norm initial, final = 69.1923 0.521018 Force max component initial, final = 5.56363 0.0501049 Final line search alpha, max atom move = 0.0625 0.00313156 Iterations, force evaluations = 20 44 Pair time (%) = 0.464725 (935.209) Neigh time (%) = 0.00469351 (9.44517) Comm time (%) = 0.00298834 (6.0137) Outpt time (%) = 0.0016458 (3.312) Other time (%) = -0.424361 (-853.98) 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: 14106 ave 14106 max 14106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14106 Ave neighs/atom = 27.6047 Neighbor list builds = 1 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94 1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3 1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572 1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 Loop time of 0.117394 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117 Loop time of 0.0571852 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.15623526 -2213.30669537 -2213.31877301 Force two-norm initial, final = 69.3585 0.302025 Force max component initial, final = 5.63808 0.0350198 Final line search alpha, max atom move = 0.0532945 0.00186636 Iterations, force evaluations = 22 52 Pair time (%) = 0.63307 (1107.05) Neigh time (%) = 0.00803566 (14.052) Comm time (%) = 0.00393224 (6.87632) Outpt time (%) = 0.00196958 (3.44421) Other time (%) = -0.589822 (-1031.42) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993 1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571 1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824 1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 Loop time of 0.11824 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3 Loop time of 0.055577 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.97795686 -2213.30100263 -2213.3089301 Force two-norm initial, final = 68.9357 0.273115 Force max component initial, final = 6.15529 0.0256468 Final line search alpha, max atom move = 0.0581532 0.00149145 Iterations, force evaluations = 23 50 Pair time (%) = 0.800701 (1440.7) Neigh time (%) = 0.0113721 (20.4618) Comm time (%) = 0.00484991 (8.72646) Outpt time (%) = 0.00229383 (4.12729) Other time (%) = -0.76364 (-1374.02) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415 1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536 1380 2372.7819 -2035.6476 -2035.6476 16211 -16211 1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 Loop time of 0.117362 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486 Loop time of 0.043704 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.02526822 -2213.21964825 -2213.24088219 Force two-norm initial, final = 70.6909 0.497654 Force max component initial, final = 6.9718 0.0742048 Final line search alpha, max atom move = 0.0465974 0.00345775 Iterations, force evaluations = 21 36 Pair time (%) = 0.955765 (2186.9) Neigh time (%) = 0.0147319 (33.7083) Comm time (%) = 0.00566363 (12.9591) Outpt time (%) = 0.00263453 (6.02811) Other time (%) = -0.935091 (-2139.6) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623 1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843 1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851 1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713 Loop time of 0.0614581 on 1 procs for 26 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.12374332 -2213.30314048 -2213.32054972 Force two-norm initial, final = 68.546 0.355936 Force max component initial, final = 5.95446 0.0457529 Final line search alpha, max atom move = 0.0806527 0.0036901 Iterations, force evaluations = 26 54 Pair time (%) = 1.12846 (1836.15) Neigh time (%) = 0.018728 (30.4728) Comm time (%) = 0.00662827 (10.785) Outpt time (%) = 0.00296474 (4.82399) Other time (%) = -1.09532 (-1782.23) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614 1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479 1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915 1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 Loop time of 0.11888 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954 Loop time of 0.0541382 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.09294403 -2213.28651282 -2213.29624754 Force two-norm initial, final = 71.5021 0.394527 Force max component initial, final = 6.93406 0.0395161 Final line search alpha, max atom move = 0.0625 0.00246975 Iterations, force evaluations = 21 49 Pair time (%) = 1.296 (2393.87) Neigh time (%) = 0.0214219 (39.5689) Comm time (%) = 0.00750184 (13.8568) Outpt time (%) = 0.00328898 (6.07517) Other time (%) = -1.27407 (-2353.37) 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: 14212 ave 14212 max 14212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14212 Ave neighs/atom = 27.8121 Neighbor list builds = 1 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885 1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791 1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949 1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 Loop time of 0.118393 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371 Loop time of 0.0409801 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.37445008 -2213.21878408 -2213.23675492 Force two-norm initial, final = 71.9734 0.469509 Force max component initial, final = 5.93253 0.0569166 Final line search alpha, max atom move = 0.0415942 0.0023674 Iterations, force evaluations = 20 33 Pair time (%) = 1.44945 (3536.95) Neigh time (%) = 0.0247827 (60.4749) Comm time (%) = 0.00829291 (20.2364) Outpt time (%) = 0.00361514 (8.8217) Other time (%) = -1.44516 (-3526.49) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767 1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767 1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635 1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598 1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764 1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536 1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554 1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631 1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703 1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015 1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201 1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906 Loop time of 0.167137 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28029768 -2213.33738185 -2213.33738254 Force two-norm initial, final = 0.377272 0.00622571 Force max component initial, final = 0.037084 0.000542578 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.145778 (87.2207) Neigh time (%) = 0 (0) Comm time (%) = 0.00135851 (0.812812) Outpt time (%) = 0.00106215 (0.6355) Other time (%) = 0.0189383 (11.331) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906 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 = -2213.33738254 -2213.33738254 -2213.33738254 Force two-norm initial, final = 0.00622571 0.00622571 Force max component initial, final = 0.000542578 0.000542578 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185108 (85.7332) Neigh time (%) = 0 (0) Comm time (%) = 1.78814e-05 (0.82818) Outpt time (%) = 0 (0) Other time (%) = 0.000290155 (13.4386) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495 1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896 1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042 1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 Loop time of 0.118992 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272 Loop time of 0.0466881 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.41313107 -2213.25949829 -2213.27996825 Force two-norm initial, final = 69.0138 0.527909 Force max component initial, final = 5.99602 0.0845644 Final line search alpha, max atom move = 0.0593485 0.00501877 Iterations, force evaluations = 23 37 Pair time (%) = 0.160821 (344.459) Neigh time (%) = 0.00400853 (8.58577) Comm time (%) = 0.00084877 (1.81796) Outpt time (%) = 0.000330448 (0.707778) Other time (%) = -0.119321 (-255.571) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559 1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979 1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469 1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 Loop time of 0.11857 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208 Loop time of 0.047358 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.77299308 -2213.25586756 -2213.27350161 Force two-norm initial, final = 71.6522 0.710386 Force max component initial, final = 7.10749 0.0913007 Final line search alpha, max atom move = 0.0970738 0.00886291 Iterations, force evaluations = 23 39 Pair time (%) = 0.320018 (675.741) Neigh time (%) = 0.00800681 (16.907) Comm time (%) = 0.00171494 (3.62123) Outpt time (%) = 0.000656605 (1.38647) Other time (%) = -0.283038 (-597.655) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457 1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594 1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812 1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 Loop time of 0.118456 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287 Loop time of 0.0713122 on 1 procs for 26 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2026.49205529 -2213.30279569 -2213.32463058 Force two-norm initial, final = 70.0227 0.42376 Force max component initial, final = 6.29725 0.0581802 Final line search alpha, max atom move = 0.028783 0.0016746 Iterations, force evaluations = 26 65 Pair time (%) = 0.503244 (705.692) Neigh time (%) = 0.011374 (15.9496) Comm time (%) = 0.00276423 (3.87623) Outpt time (%) = 0.000990391 (1.38881) Other time (%) = -0.447061 (-626.907) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622 1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91 1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796 1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 Loop time of 0.120018 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09 Loop time of 0.047919 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2019.79140152 -2213.28686383 -2213.3013638 Force two-norm initial, final = 70.8548 0.428751 Force max component initial, final = 5.71038 0.0410237 Final line search alpha, max atom move = 0.0625 0.00256398 Iterations, force evaluations = 20 41 Pair time (%) = 0.665068 (1387.9) Neigh time (%) = 0.0147457 (30.7721) Comm time (%) = 0.00361681 (7.54775) Outpt time (%) = 0.00131845 (2.75142) Other time (%) = -0.63683 (-1328.97) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764 1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015 1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989 1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 Loop time of 0.119102 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174 Loop time of 0.0530119 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.48213691 -2213.26771601 -2213.28363816 Force two-norm initial, final = 70.4444 0.430263 Force max component initial, final = 5.80469 0.0500395 Final line search alpha, max atom move = 0.0625 0.00312747 Iterations, force evaluations = 21 46 Pair time (%) = 0.830931 (1567.44) Neigh time (%) = 0.0181265 (34.1932) Comm time (%) = 0.00452518 (8.53617) Outpt time (%) = 0.00164938 (3.11134) Other time (%) = -0.80222 (-1513.28) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616 1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687 1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502 1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 Loop time of 0.119377 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482 Loop time of 0.0597179 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2021.74913752 -2213.25478708 -2213.26656047 Force two-norm initial, final = 69.7667 0.525739 Force max component initial, final = 5.72779 0.0674755 Final line search alpha, max atom move = 0.0504634 0.00340504 Iterations, force evaluations = 23 54 Pair time (%) = 1.00436 (1681.84) Neigh time (%) = 0.0208111 (34.849) Comm time (%) = 0.00548434 (9.18375) Outpt time (%) = 0.00199056 (3.33327) Other time (%) = -0.97293 (-1629.21) 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: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 27.8943 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058 1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03 1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114 1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 Loop time of 0.119716 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682 Loop time of 0.045928 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.54874146 -2213.27793659 -2213.29830868 Force two-norm initial, final = 70.348 0.511197 Force max component initial, final = 6.72633 0.0814856 Final line search alpha, max atom move = 0.067995 0.00554061 Iterations, force evaluations = 22 38 Pair time (%) = 1.16391 (2534.2) Neigh time (%) = 0.0241888 (52.6667) Comm time (%) = 0.00631809 (13.7565) Outpt time (%) = 0.00231814 (5.04734) Other time (%) = -1.1508 (-2505.67) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404 1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4 1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725 1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 Loop time of 0.119353 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834 Loop time of 0.0563388 on 1 procs for 25 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.89138161 -2210.30231607 -2210.32008705 Force two-norm initial, final = 68.0079 0.420868 Force max component initial, final = 5.77343 0.164469 Final line search alpha, max atom move = 0.0625 0.0102793 Iterations, force evaluations = 25 47 Pair time (%) = 1.33263 (2365.38) Neigh time (%) = 0.0282278 (50.1037) Comm time (%) = 0.00725436 (12.8763) Outpt time (%) = 0.00264716 (4.69865) Other time (%) = -1.31442 (-2333.06) 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: 14226 ave 14226 max 14226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14226 Ave neighs/atom = 27.8395 Neighbor list builds = 3 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767 1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767 1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628 2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782 2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933 2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796 2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838 2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174 2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306 2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756 2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311 2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086 2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497 2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439 2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418 Loop time of 0.207414 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.28029768 -2213.33716526 -2213.33716526 Force two-norm initial, final = 0.377272 0.0163296 Force max component initial, final = 0.037084 0.001296 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174499 (84.1308) Neigh time (%) = 0 (0) Comm time (%) = 0.0016315 (0.78659) Outpt time (%) = 0.00133133 (0.64187) Other time (%) = 0.029952 (14.4407) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2150 0 -2213.3372 -2213.3372 -3383.418 3383.418 2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418 2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418 2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418 2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418 2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418 2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418 2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182 2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177 2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116 2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001 2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4 Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33716526 -2213.33733501 -2213.33733534 Force two-norm initial, final = 0.0163296 0.00794995 Force max component initial, final = 0.001296 0.000626361 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 113 113 Pair time (%) = 0.0994596 (85.9115) Neigh time (%) = 0 (0) Comm time (%) = 0.000938177 (0.810381) Outpt time (%) = 0.000732183 (0.632447) Other time (%) = 0.0146399 (12.6457) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375 1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928 1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254 1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 Loop time of 0.118855 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387 Loop time of 0.0591991 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.12839512 -2213.25510432 -2213.26601158 Force two-norm initial, final = 69.6885 0.558999 Force max component initial, final = 5.71921 0.0652361 Final line search alpha, max atom move = 0.0460811 0.00300615 Iterations, force evaluations = 23 54 Pair time (%) = 0.271941 (459.367) Neigh time (%) = 0.00266933 (4.50908) Comm time (%) = 0.0018692 (3.15748) Outpt time (%) = 0.00106049 (1.79139) Other time (%) = -0.218341 (-368.825) 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: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 27.8943 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066 2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344 2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408 2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 Loop time of 0.118182 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511 Loop time of 0.0496039 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.87495581 -2213.27597165 -2213.29307589 Force two-norm initial, final = 70.2281 0.458784 Force max component initial, final = 5.77591 0.0435487 Final line search alpha, max atom move = 0.0625 0.00272179 Iterations, force evaluations = 20 43 Pair time (%) = 0.434369 (875.674) Neigh time (%) = 0.00533009 (10.7453) Comm time (%) = 0.00270891 (5.46108) Outpt time (%) = 0.00138426 (2.79062) Other time (%) = -0.394188 (-794.671) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484 2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635 2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207 2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 Loop time of 0.118118 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723 Loop time of 0.0510461 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.97276185 -2213.19711006 -2213.21557385 Force two-norm initial, final = 70.3768 0.533567 Force max component initial, final = 5.70703 0.043842 Final line search alpha, max atom move = 0.0625 0.00274013 Iterations, force evaluations = 20 45 Pair time (%) = 0.597414 (1170.34) Neigh time (%) = 0.00867629 (16.997) Comm time (%) = 0.00361013 (7.0723) Outpt time (%) = 0.00171137 (3.35259) Other time (%) = -0.560366 (-1097.76) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857 2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132 2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156 2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 Loop time of 0.118056 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857 Loop time of 0.0554011 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.53348965 -2213.25302514 -2213.27406396 Force two-norm initial, final = 69.2835 0.495764 Force max component initial, final = 6.18767 0.0542698 Final line search alpha, max atom move = 0.0913083 0.00495528 Iterations, force evaluations = 22 48 Pair time (%) = 0.765314 (1381.41) Neigh time (%) = 0.0113587 (20.5027) Comm time (%) = 0.00450516 (8.13189) Outpt time (%) = 0.00204349 (3.68853) Other time (%) = -0.72782 (-1313.73) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868 2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67 2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913 2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 Loop time of 0.118342 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654 Loop time of 0.0524318 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.26024694 -2213.31614498 -2213.32423269 Force two-norm initial, final = 70.9283 0.258479 Force max component initial, final = 7.02882 0.0290686 Final line search alpha, max atom move = 0.0625 0.00181679 Iterations, force evaluations = 23 46 Pair time (%) = 0.929832 (1773.41) Neigh time (%) = 0.01474 (28.1127) Comm time (%) = 0.00540709 (10.3126) Outpt time (%) = 0.00238657 (4.55176) Other time (%) = -0.899934 (-1716.39) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095 2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497 2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223 2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 Loop time of 0.118525 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201 Loop time of 0.0591478 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.44077479 -2213.29969082 -2213.30965358 Force two-norm initial, final = 68.1189 0.544409 Force max component initial, final = 6.02231 0.0685961 Final line search alpha, max atom move = 0.0411842 0.00282508 Iterations, force evaluations = 24 53 Pair time (%) = 1.10116 (1861.71) Neigh time (%) = 0.0180869 (30.5792) Comm time (%) = 0.00637484 (10.7778) Outpt time (%) = 0.00272536 (4.60771) Other time (%) = -1.0692 (-1807.67) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238 2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619 2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965 2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 Loop time of 0.119473 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43 Loop time of 0.046108 on 1 procs for 19 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2036.57712767 -2213.24687627 -2213.26670703 Force two-norm initial, final = 70.4509 0.398542 Force max component initial, final = 6.75559 0.0464079 Final line search alpha, max atom move = 0.0481053 0.00223247 Iterations, force evaluations = 19 41 Pair time (%) = 1.26133 (2735.6) Neigh time (%) = 0.0207987 (45.1086) Comm time (%) = 0.00720477 (15.6259) Outpt time (%) = 0.0030632 (6.64354) Other time (%) = -1.24629 (-2702.98) 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 = 1 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491 2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878 2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877 2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 Loop time of 0.118404 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682 Loop time of 0.0557549 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2026.94246229 -2213.30179501 -2213.32344573 Force two-norm initial, final = 70.9346 0.528634 Force max component initial, final = 5.77336 0.0645651 Final line search alpha, max atom move = 0.08361 0.00539828 Iterations, force evaluations = 24 49 Pair time (%) = 1.42993 (2564.67) Neigh time (%) = 0.0234795 (42.1119) Comm time (%) = 0.0081172 (14.5587) Outpt time (%) = 0.00339317 (6.08587) Other time (%) = -1.40916 (-2527.43) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767 2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767 2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344 2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397 2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701 2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832 2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796 2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496 2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027 2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383 2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443 2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333 2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874 2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825 Loop time of 0.178833 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28029768 -2213.33737305 -2213.33737367 Force two-norm initial, final = 0.377272 0.00613089 Force max component initial, final = 0.037084 0.000516781 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.156172 (87.3283) Neigh time (%) = 0 (0) Comm time (%) = 0.00146174 (0.817379) Outpt time (%) = 0.00113392 (0.634066) Other time (%) = 0.0200655 (11.2203) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825 2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825 2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825 2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825 2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825 2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826 2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828 2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831 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 = -2213.33737367 -2213.33737372 -2213.33737373 Force two-norm initial, final = 0.00613089 0.00594805 Force max component initial, final = 0.000516781 0.000498818 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 57 Pair time (%) = 0.0509624 (86.5456) Neigh time (%) = 0 (0) Comm time (%) = 0.000472546 (0.802488) Outpt time (%) = 0.000403881 (0.68588) Other time (%) = 0.00704622 (11.9661) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573 2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627 2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282 2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 Loop time of 0.119281 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721 Loop time of 0.0450649 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.91231881 -2213.20523845 -2213.22137127 Force two-norm initial, final = 68.5631 0.564851 Force max component initial, final = 6.06292 0.0471012 Final line search alpha, max atom move = 0.0625 0.00294383 Iterations, force evaluations = 20 37 Pair time (%) = 0.209332 (464.513) Neigh time (%) = 0.00334406 (7.42054) Comm time (%) = 0.0012815 (2.84367) Outpt time (%) = 0.000732183 (1.62473) Other time (%) = -0.169625 (-376.402) 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: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262 2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446 2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87 2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 Loop time of 0.118338 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015 Loop time of 0.0517192 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.55457908 -2213.28937295 -2213.30033868 Force two-norm initial, final = 71.9936 0.541834 Force max component initial, final = 7.17566 0.0693126 Final line search alpha, max atom move = 0.0625 0.00433204 Iterations, force evaluations = 23 45 Pair time (%) = 0.373235 (721.658) Neigh time (%) = 0.00671148 (12.9768) Comm time (%) = 0.00216556 (4.18714) Outpt time (%) = 0.00106311 (2.05554) Other time (%) = -0.331456 (-640.877) 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: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 27.8826 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761 2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138 2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507 2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 Loop time of 0.118074 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238 Loop time of 0.0536501 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.16465785 -2213.25972636 -2213.2751594 Force two-norm initial, final = 70.4487 0.521154 Force max component initial, final = 6.32576 0.0610667 Final line search alpha, max atom move = 0.0535503 0.00327014 Iterations, force evaluations = 24 46 Pair time (%) = 0.538805 (1004.29) Neigh time (%) = 0.0100543 (18.7406) Comm time (%) = 0.0030508 (5.68648) Outpt time (%) = 0.00140381 (2.6166) Other time (%) = -0.499663 (-931.337) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22 2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184 2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575 2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366 Loop time of 0.060082 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2013.09543797 -2213.26625594 -2213.27974746 Force two-norm initial, final = 71.6772 0.508499 Force max component initial, final = 5.7552 0.0429461 Final line search alpha, max atom move = 0.125 0.00536827 Iterations, force evaluations = 23 54 Pair time (%) = 0.712013 (1185.07) Neigh time (%) = 0.0127316 (21.1903) Comm time (%) = 0.00398016 (6.62455) Outpt time (%) = 0.00173354 (2.88529) Other time (%) = -0.670377 (-1115.77) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039 2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516 2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628 2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908 Loop time of 0.0597332 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2019.26001831 -2213.2825459 -2213.30120329 Force two-norm initial, final = 71.1964 0.621621 Force max component initial, final = 6.1429 0.0583863 Final line search alpha, max atom move = 0.108326 0.00632478 Iterations, force evaluations = 23 54 Pair time (%) = 0.884166 (1480.19) Neigh time (%) = 0.0160756 (26.9124) Comm time (%) = 0.0049367 (8.26458) Outpt time (%) = 0.00206041 (3.44936) Other time (%) = -0.847505 (-1418.82) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938 2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611 2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348 2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 Loop time of 0.119931 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21 Loop time of 0.0547249 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2015.61862595 -2213.30411304 -2213.31710832 Force two-norm initial, final = 71.1767 0.405312 Force max component initial, final = 5.79656 0.055302 Final line search alpha, max atom move = 0.0625 0.00345638 Iterations, force evaluations = 23 47 Pair time (%) = 1.05188 (1922.13) Neigh time (%) = 0.0200968 (36.7233) Comm time (%) = 0.00589037 (10.7636) Outpt time (%) = 0.0023942 (4.37497) Other time (%) = -1.02554 (-1873.99) 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 = 3 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631 2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128 2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184 2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 Loop time of 0.119791 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277 Loop time of 0.0535741 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.79560195 -2213.23469415 -2213.25574206 Force two-norm initial, final = 69.9402 0.489319 Force max component initial, final = 7.23275 0.0613992 Final line search alpha, max atom move = 0.11057 0.00678891 Iterations, force evaluations = 23 47 Pair time (%) = 1.21971 (2276.67) Neigh time (%) = 0.0228014 (42.5605) Comm time (%) = 0.00677729 (12.6503) Outpt time (%) = 0.00272226 (5.08131) Other time (%) = -1.19843 (-2236.97) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655 2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784 2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632 2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 Loop time of 0.118788 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173 Loop time of 0.047528 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.63923407 -2213.27737535 -2213.29205334 Force two-norm initial, final = 67.8626 0.537818 Force max component initial, final = 5.9159 0.0716169 Final line search alpha, max atom move = 0.0625 0.00447606 Iterations, force evaluations = 24 39 Pair time (%) = 1.37918 (2901.83) Neigh time (%) = 0.0268443 (56.4809) Comm time (%) = 0.00764132 (16.0775) Outpt time (%) = 0.00305557 (6.42899) Other time (%) = -1.36919 (-2880.81) 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 = 3 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615 2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18 2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813 2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 Loop time of 0.1188 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522 Loop time of 0.0493581 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.94467388 -2210.26025244 -2210.27913224 Force two-norm initial, final = 66.6779 0.825083 Force max component initial, final = 5.8678 0.110945 Final line search alpha, max atom move = 0.0431632 0.00478874 Iterations, force evaluations = 20 39 Pair time (%) = 1.54196 (3124.03) Neigh time (%) = 0.0295391 (59.8465) Comm time (%) = 0.00845671 (17.1334) Outpt time (%) = 0.00338268 (6.85334) Other time (%) = -1.53398 (-3107.86) 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: 14226 ave 14226 max 14226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14226 Ave neighs/atom = 27.8395 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.82867 Mbytes Step Temp PotEng pe Press press 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767 2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767 2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264 2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453 2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726 2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058 2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468 2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942 2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101 2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041 2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743 2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101 2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009 2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678 2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724 3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 Loop time of 0.208154 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.28029768 -2213.33724928 -2213.33724928 Force two-norm initial, final = 0.377272 0.0128535 Force max component initial, final = 0.037084 0.000961095 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.175401 (84.2648) Neigh time (%) = 0 (0) Comm time (%) = 0.00164223 (0.788947) Outpt time (%) = 0.00133729 (0.642452) Other time (%) = 0.029774 (14.3038) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083 3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083 3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083 3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082 3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081 3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074 3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399 3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 Loop time of 0.109677 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33724928 -2213.33734856 -2213.33734922 Force two-norm initial, final = 0.0128535 0.00683845 Force max component initial, final = 0.000961095 0.000532183 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.0928924 (84.6963) Neigh time (%) = 0 (0) Comm time (%) = 0.000862598 (0.786489) Outpt time (%) = 0.000669003 (0.609975) Other time (%) = 0.0152531 (13.9073) 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 Memory usage per processor = 6.82867 Mbytes Step Temp PotEng pe Press press 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221 1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446 1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092 1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 Loop time of 0.119967 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257 Loop time of 0.0486071 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.30721956 -2213.27949176 -2213.30055148 Force two-norm initial, final = 70.1572 0.56712 Force max component initial, final = 5.87302 0.0597908 Final line search alpha, max atom move = 0.0713105 0.00426371 Iterations, force evaluations = 21 42 Pair time (%) = 0.255383 (525.403) Neigh time (%) = 0.00336194 (6.91656) Comm time (%) = 0.00171733 (3.53308) Outpt time (%) = 0.00100088 (2.05913) Other time (%) = -0.212856 (-437.912) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272 1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735 1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545 1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 Loop time of 0.118906 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936 Loop time of 0.048043 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.32395751 -2213.26864127 -2213.2898737 Force two-norm initial, final = 70.828 0.437271 Force max component initial, final = 7.22526 0.0416374 Final line search alpha, max atom move = 0.0625 0.00260234 Iterations, force evaluations = 20 40 Pair time (%) = 0.416301 (866.517) Neigh time (%) = 0.00671577 (13.9787) Comm time (%) = 0.00256252 (5.33381) Outpt time (%) = 0.00133109 (2.77062) Other time (%) = -0.378867 (-788.6) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254 1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251 1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737 1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714 1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506 1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185 1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937 1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795 1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556 1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481 1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597 1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911 1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169 1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469 1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561 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 = -2213.23675492 -2213.33736486 -2213.33736633 Force two-norm initial, final = 0.469509 0.00607802 Force max component initial, final = 0.0569166 0.000699856 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.153007 (87.5778) Neigh time (%) = 0 (0) Comm time (%) = 0.00144482 (0.82698) Outpt time (%) = 0.00112128 (0.641796) Other time (%) = 0.0191367 (10.9534) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561 1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561 Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33736633 -2213.33736633 -2213.33736633 Force two-norm initial, final = 0.00607802 0.00607802 Force max component initial, final = 0.000699856 0.000699856 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0018599 (86.9483) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.746768) Outpt time (%) = 0 (0) Other time (%) = 0.000263214 (12.3049) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057 1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104 1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709 1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 Loop time of 0.119928 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592 Loop time of 0.0499082 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.83160551 -2213.24444733 -2213.25854858 Force two-norm initial, final = 71.6921 0.815971 Force max component initial, final = 5.92759 0.0815166 Final line search alpha, max atom move = 0.0384873 0.00313735 Iterations, force evaluations = 22 43 Pair time (%) = 0.165594 (331.798) Neigh time (%) = 0.00334597 (6.70425) Comm time (%) = 0.000887394 (1.77805) Outpt time (%) = 0.000329256 (0.659724) Other time (%) = -0.120249 (-240.94) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638 1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297 1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289 1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 Loop time of 0.118259 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278 Loop time of 0.0469041 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.00034797 -2213.2910209 -2213.30360857 Force two-norm initial, final = 71.4673 0.485909 Force max component initial, final = 6.95511 0.043725 Final line search alpha, max atom move = 0.0625 0.00273281 Iterations, force evaluations = 20 41 Pair time (%) = 0.325403 (693.762) Neigh time (%) = 0.00605083 (12.9004) Comm time (%) = 0.00170803 (3.64154) Outpt time (%) = 0.000656366 (1.39938) Other time (%) = -0.286914 (-611.703) 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: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 27.82 Neighbor list builds = 1 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254 1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251 1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678 1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212 1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797 1850 0.00010493025 -2213.3173 -2213.3173 -3385.7005 3385.7005 1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925 1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133 1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861 1890 6.8612814e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491 1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647 1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168 1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557 1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237 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 = -2213.23675492 -2213.33731089 -2213.33731672 Force two-norm initial, final = 0.469509 0.00928034 Force max component initial, final = 0.0569166 0.000637617 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 179 179 Pair time (%) = 0.157561 (86.9721) Neigh time (%) = 0 (0) Comm time (%) = 0.00145698 (0.804239) Outpt time (%) = 0.00113535 (0.626703) Other time (%) = 0.0210092 (11.5969) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237 1930 6.0319044e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237 Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33731672 -2213.33731672 -2213.33731672 Force two-norm initial, final = 0.00928034 0.00928034 Force max component initial, final = 0.000637617 0.000637617 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00199676 (87.3488) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.646642) Outpt time (%) = 0 (0) Other time (%) = 0.00027442 (12.0046) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126 1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168 1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871 1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 Loop time of 0.120224 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656 Loop time of 0.0477569 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.85780038 -2213.20446898 -2213.22499981 Force two-norm initial, final = 70.0507 0.766218 Force max component initial, final = 5.86171 0.0646529 Final line search alpha, max atom move = 0.125 0.00808161 Iterations, force evaluations = 21 41 Pair time (%) = 0.163896 (343.189) Neigh time (%) = 0.00335193 (7.01873) Comm time (%) = 0.000872374 (1.8267) Outpt time (%) = 0.000339031 (0.70991) Other time (%) = -0.120703 (-252.744) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606 1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302 1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927 1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 Loop time of 0.118837 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851 Loop time of 0.0648201 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.78209659 -2213.28164464 -2213.29255922 Force two-norm initial, final = 70.8063 0.34231 Force max component initial, final = 7.2201 0.0293883 Final line search alpha, max atom move = 0.0625 0.00183677 Iterations, force evaluations = 24 59 Pair time (%) = 0.341204 (526.387) Neigh time (%) = 0.00669599 (10.3301) Comm time (%) = 0.00185919 (2.86823) Outpt time (%) = 0.00067091 (1.03503) Other time (%) = -0.28561 (-440.62) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254 1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251 1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736 1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694 1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295 1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862 1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128 1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385 1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597 1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888 1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848 2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009 2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114 2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702 2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594 Loop time of 0.173933 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.23675492 -2213.33735748 -2213.33735919 Force two-norm initial, final = 0.469509 0.00671943 Force max component initial, final = 0.0569166 0.000749331 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.153194 (88.0764) Neigh time (%) = 0 (0) Comm time (%) = 0.00142145 (0.817241) Outpt time (%) = 0.00113487 (0.652477) Other time (%) = 0.0181828 (10.4539) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594 2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594 Loop time of 0.00217009 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33735919 -2213.33735919 -2213.33735919 Force two-norm initial, final = 0.00671943 0.00671943 Force max component initial, final = 0.000749331 0.000749331 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185919 (85.6735) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.747089) Outpt time (%) = 0 (0) Other time (%) = 0.000294685 (13.5794) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521 1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005 1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793 1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 Loop time of 0.119853 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37 Loop time of 0.0533531 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.45669049 -2213.27851044 -2213.2964945 Force two-norm initial, final = 71.575 0.357867 Force max component initial, final = 5.92584 0.0418036 Final line search alpha, max atom move = 0.0625 0.00261273 Iterations, force evaluations = 23 47 Pair time (%) = 0.168885 (316.543) Neigh time (%) = 0.00335002 (6.27896) Comm time (%) = 0.000916243 (1.71732) Outpt time (%) = 0.00032711 (0.613105) Other time (%) = -0.120126 (-225.152) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373 1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969 1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618 1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 Loop time of 0.118148 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436 Loop time of 0.0456581 on 1 procs for 19 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.81119532 -2213.20121213 -2213.2224704 Force two-norm initial, final = 71.3662 0.501521 Force max component initial, final = 6.95342 0.0467143 Final line search alpha, max atom move = 0.0625 0.00291965 Iterations, force evaluations = 19 39 Pair time (%) = 0.326685 (715.503) Neigh time (%) = 0.00669074 (14.654) Comm time (%) = 0.00174856 (3.82969) Outpt time (%) = 0.000663042 (1.45219) Other time (%) = -0.290129 (-635.438) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254 1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251 1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738 2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729 2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272 2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834 2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108 2060 5.8304847e-07 -2213.336 -2213.336 -3383.4363 3383.4363 2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999 2080 8.3783012e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359 2090 3.6039395e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901 2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48 2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487 2120 1.4625817e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605 2124 2.6194154e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251 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 = -2213.23675492 -2213.33736928 -2213.33737213 Force two-norm initial, final = 0.469509 0.00548597 Force max component initial, final = 0.0569166 0.000492332 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.153204 (87.9083) Neigh time (%) = 0 (0) Comm time (%) = 0.00140524 (0.806326) Outpt time (%) = 0.00114179 (0.655157) Other time (%) = 0.0185261 (10.6303) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251 2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251 Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33737213 -2213.33737213 -2213.33737213 Force two-norm initial, final = 0.00548597 0.00548597 Force max component initial, final = 0.000492332 0.000492332 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.001858 (85.9396) Neigh time (%) = 0 (0) Comm time (%) = 1.69277e-05 (0.782973) Outpt time (%) = 0 (0) Other time (%) = 0.000287056 (13.2775) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339 1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966 1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977 1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 Loop time of 0.119695 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062 Loop time of 0.053972 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.45917149 -2213.29018291 -2213.31007118 Force two-norm initial, final = 69.9367 0.57032 Force max component initial, final = 5.8497 0.058198 Final line search alpha, max atom move = 0.0304131 0.00176998 Iterations, force evaluations = 22 48 Pair time (%) = 0.169344 (313.763) Neigh time (%) = 0.00335598 (6.218) Comm time (%) = 0.000915289 (1.69586) Outpt time (%) = 0.000338316 (0.626836) Other time (%) = -0.119982 (-222.303) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264 2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604 2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074 2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 Loop time of 0.118698 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89 Loop time of 0.0628211 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.54371386 -2213.2937659 -2213.30543095 Force two-norm initial, final = 70.7404 0.444117 Force max component initial, final = 7.21072 0.041327 Final line search alpha, max atom move = 0.125 0.00516587 Iterations, force evaluations = 24 57 Pair time (%) = 0.344532 (548.434) Neigh time (%) = 0.00671005 (10.6812) Comm time (%) = 0.00187922 (2.99137) Outpt time (%) = 0.00066638 (1.06076) Other time (%) = -0.290967 (-463.167) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254 2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251 2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734 2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672 2130 1.9340743e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044 2140 4.9401663e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728 2150 0.00010344079 -2213.317 -2213.317 -3385.6754 3385.6754 2160 5.8572071e-07 -2213.336 -2213.336 -3382.8197 3382.8197 2170 3.0284212e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484 2180 1.0683548e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818 2190 2.2235812e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982 2200 2.3548547e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297 2210 1.1713194e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208 2216 7.0211395e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005 Loop time of 0.166265 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.23675492 -2213.33737631 -2213.33737746 Force two-norm initial, final = 0.469509 0.00731057 Force max component initial, final = 0.0569166 0.000908119 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.145977 (87.7977) Neigh time (%) = 0 (0) Comm time (%) = 0.0013721 (0.825248) Outpt time (%) = 0.00106764 (0.642131) Other time (%) = 0.0178485 (10.735) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005 2217 3.7430736e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005 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 = -2213.33737746 -2213.33737746 -2213.33737746 Force two-norm initial, final = 0.00731057 0.00731057 Force max component initial, final = 0.000908119 0.000908119 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0018599 (86.958) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.757998) Outpt time (%) = 0 (0) Other time (%) = 0.000262737 (12.284) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421 1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155 1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522 1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 Loop time of 0.117969 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501 Loop time of 0.0565288 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.11333328 -2213.29060572 -2213.30923978 Force two-norm initial, final = 68.5168 0.621404 Force max component initial, final = 6.04335 0.0605262 Final line search alpha, max atom move = 0.0445273 0.00269507 Iterations, force evaluations = 23 51 Pair time (%) = 0.170827 (302.194) Neigh time (%) = 0.0026803 (4.74148) Comm time (%) = 0.000931025 (1.64699) Outpt time (%) = 0.000323772 (0.572757) Other time (%) = -0.118233 (-209.156) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822 1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299 1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31 1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 Loop time of 0.118458 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381 Loop time of 0.0465422 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.44086333 -2213.24582317 -2213.25937666 Force two-norm initial, final = 70.3315 0.561186 Force max component initial, final = 6.79203 0.0997459 Final line search alpha, max atom move = 0.0625 0.00623412 Iterations, force evaluations = 21 39 Pair time (%) = 0.329778 (708.558) Neigh time (%) = 0.0060463 (12.991) Comm time (%) = 0.00176811 (3.79895) Outpt time (%) = 0.000655174 (1.4077) Other time (%) = -0.291706 (-626.756) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171 1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807 1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733 1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 Loop time of 0.118238 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041 Loop time of 0.0522258 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.1911213 -2213.28747089 -2213.30026106 Force two-norm initial, final = 72.3806 0.454541 Force max component initial, final = 6.44756 0.0590018 Final line search alpha, max atom move = 0.0625 0.00368761 Iterations, force evaluations = 23 45 Pair time (%) = 0.494059 (946.006) Neigh time (%) = 0.0093925 (17.9844) Comm time (%) = 0.00266123 (5.09562) Outpt time (%) = 0.000982285 (1.88084) Other time (%) = -0.45487 (-870.967) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511 1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668 1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668 1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 Loop time of 0.119321 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047 Loop time of 0.04983 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.81938242 -2213.27954357 -2213.28569783 Force two-norm initial, final = 70.2237 0.33614 Force max component initial, final = 6.57048 0.0352185 Final line search alpha, max atom move = 0.0625 0.00220116 Iterations, force evaluations = 23 43 Pair time (%) = 0.657042 (1318.57) Neigh time (%) = 0.0127466 (25.5801) Comm time (%) = 0.00354171 (7.10759) Outpt time (%) = 0.0013144 (2.63777) Other time (%) = -0.624815 (-1253.89) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1850 0 -2213.2899 -2213.2899 -3385.937 3385.937 1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937 1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933 1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211 1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608 1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454 1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077 1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366 1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017 1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381 1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664 1990 4.3668778e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033 2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218 2010 3.8967906e-08 -2213.3373 -2213.3373 -3383.508 3383.508 2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417 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 = -2213.2898737 -2213.33733952 -2213.33734785 Force two-norm initial, final = 0.437271 0.00828505 Force max component initial, final = 0.0416374 0.000614836 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.150541 (87.1274) Neigh time (%) = 0 (0) Comm time (%) = 0.00143886 (0.832754) Outpt time (%) = 0.00106788 (0.618045) Other time (%) = 0.0197349 (11.4218) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2020 0 -2213.3373 -2213.3373 -3383.417 3383.417 2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417 Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33734785 -2213.33734785 -2213.33734785 Force two-norm initial, final = 0.00828505 0.00828505 Force max component initial, final = 0.000614836 0.000614836 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00186491 (86.0222) Neigh time (%) = 0 (0) Comm time (%) = 1.81198e-05 (0.835808) Outpt time (%) = 0 (0) Other time (%) = 0.00028491 (13.142) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761 1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463 1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797 1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 Loop time of 0.1183 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728 Loop time of 0.043854 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.41346067 -2213.27627176 -2213.28679873 Force two-norm initial, final = 70.9215 0.380043 Force max component initial, final = 6.85083 0.0378064 Final line search alpha, max atom move = 0.0625 0.0023629 Iterations, force evaluations = 21 36 Pair time (%) = 0.158739 (361.971) Neigh time (%) = 0.0026691 (6.08632) Comm time (%) = 0.000801325 (1.82726) Outpt time (%) = 0.000326633 (0.74482) Other time (%) = -0.118682 (-270.63) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757 1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743 1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132 1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 Loop time of 0.118789 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13 Loop time of 0.050833 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.29976415 -2213.28679156 -2213.30742359 Force two-norm initial, final = 69.3861 0.415291 Force max component initial, final = 5.98027 0.0463028 Final line search alpha, max atom move = 0.0624888 0.00289341 Iterations, force evaluations = 22 44 Pair time (%) = 0.322252 (633.942) Neigh time (%) = 0.00602746 (11.8574) Comm time (%) = 0.00166035 (3.26628) Outpt time (%) = 0.000649452 (1.27762) Other time (%) = -0.279756 (-550.343) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634 1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811 1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398 1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 Loop time of 0.118843 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315 Loop time of 0.0585849 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2019.8902712 -2213.28280962 -2213.29315571 Force two-norm initial, final = 72.1032 0.296747 Force max component initial, final = 7.43328 0.0246198 Final line search alpha, max atom move = 0.0625 0.00153874 Iterations, force evaluations = 23 51 Pair time (%) = 0.494113 (843.414) Neigh time (%) = 0.00871444 (14.8749) Comm time (%) = 0.00259066 (4.42205) Outpt time (%) = 0.000975847 (1.6657) Other time (%) = -0.447809 (-764.377) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724 2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842 2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978 2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 Loop time of 0.119674 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611 Loop time of 0.0489049 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2017.96328699 -2213.25989865 -2213.28193621 Force two-norm initial, final = 71.7155 0.689328 Force max component initial, final = 6.22427 0.0833432 Final line search alpha, max atom move = 0.0894393 0.00745416 Iterations, force evaluations = 22 42 Pair time (%) = 0.656557 (1342.52) Neigh time (%) = 0.0121086 (24.7594) Comm time (%) = 0.00344777 (7.04995) Outpt time (%) = 0.00130582 (2.67012) Other time (%) = -0.624514 (-1277) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.2899 -2213.2899 -3385.937 3385.937 2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933 2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211 2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607 2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943 2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248 2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261 2160 7.3650088e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834 2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292 2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019 2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478 2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865 2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034 2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727 2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138 Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2898737 -2213.33733439 -2213.33734058 Force two-norm initial, final = 0.437271 0.00937128 Force max component initial, final = 0.0416374 0.000767416 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.155715 (87.6753) Neigh time (%) = 0 (0) Comm time (%) = 0.00144672 (0.814579) Outpt time (%) = 0.0011313 (0.636977) Other time (%) = 0.0193112 (10.8732) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138 2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138 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 = -2213.33734058 -2213.33734058 -2213.33734058 Force two-norm initial, final = 0.00937128 0.00937128 Force max component initial, final = 0.000767416 0.000767416 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185394 (85.8657) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.684629) Outpt time (%) = 0 (0) Other time (%) = 0.000290394 (13.4496) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54 2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176 2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628 2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 Loop time of 0.118626 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261 Loop time of 0.0560391 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.36661406 -2213.27024908 -2213.27985738 Force two-norm initial, final = 69.5579 0.578231 Force max component initial, final = 5.99545 0.051033 Final line search alpha, max atom move = 0.0625 0.00318956 Iterations, force evaluations = 23 50 Pair time (%) = 0.170993 (305.132) Neigh time (%) = 0.0026865 (4.79398) Comm time (%) = 0.00091815 (1.63841) Outpt time (%) = 0.000326157 (0.582016) Other time (%) = -0.118885 (-212.146) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619 2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95 2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891 2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 Loop time of 0.118952 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927 Loop time of 0.043061 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.27963711 -2213.26702276 -2213.28828253 Force two-norm initial, final = 70.9817 0.374168 Force max component initial, final = 6.84558 0.0326368 Final line search alpha, max atom move = 0.0600734 0.0019606 Iterations, force evaluations = 21 35 Pair time (%) = 0.327042 (759.485) Neigh time (%) = 0.00604248 (14.0324) Comm time (%) = 0.00171661 (3.98647) Outpt time (%) = 0.000656366 (1.52427) Other time (%) = -0.292396 (-679.028) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448 2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932 2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33 2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 Loop time of 0.117961 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199 Loop time of 0.0537269 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.74855856 -2213.28080353 -2213.29166462 Force two-norm initial, final = 72.0617 0.365129 Force max component initial, final = 6.42505 0.0756744 Final line search alpha, max atom move = 0.0572181 0.00432995 Iterations, force evaluations = 23 47 Pair time (%) = 0.492582 (916.826) Neigh time (%) = 0.00938153 (17.4615) Comm time (%) = 0.00261593 (4.86894) Outpt time (%) = 0.000979662 (1.82341) Other time (%) = -0.451832 (-840.979) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169 2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187 2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896 2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 Loop time of 0.118159 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153 Loop time of 0.0560269 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2039.13174945 -2213.23605626 -2213.25716335 Force two-norm initial, final = 69.1741 0.748959 Force max component initial, final = 6.45914 0.0606848 Final line search alpha, max atom move = 0.117343 0.00712093 Iterations, force evaluations = 23 50 Pair time (%) = 0.661226 (1180.19) Neigh time (%) = 0.0120616 (21.5282) Comm time (%) = 0.00352454 (6.2908) Outpt time (%) = 0.00130534 (2.32985) Other time (%) = -0.62209 (-1110.34) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.2899 -2213.2899 -3385.937 3385.937 2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937 2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933 2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212 2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614 2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619 2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544 2340 4.0502931e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593 2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244 2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417 2370 4.1861127e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133 2380 1.5104318e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956 2390 5.1799448e-08 -2213.3371 -2213.3371 -3383.515 3383.515 2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925 2410 3.8792917e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183 2420 9.4028482e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 Loop time of 0.170925 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2898737 -2213.33734251 -2213.33735091 Force two-norm initial, final = 0.437271 0.00827041 Force max component initial, final = 0.0416374 0.000668958 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.149779 (87.6283) Neigh time (%) = 0 (0) Comm time (%) = 0.00141478 (0.827717) Outpt time (%) = 0.00105548 (0.61751) Other time (%) = 0.018676 (10.9264) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 2421 4.7904989e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984 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 = -2213.33735091 -2213.33735091 -2213.33735091 Force two-norm initial, final = 0.00827041 0.00827041 Force max component initial, final = 0.000668958 0.000668958 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185299 (85.6702) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.749559) Outpt time (%) = 0 (0) Other time (%) = 0.000293732 (13.5802) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646 2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979 2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757 2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 Loop time of 0.11786 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132 Loop time of 0.049098 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.08713515 -2213.27357845 -2213.29152666 Force two-norm initial, final = 70.0608 0.813473 Force max component initial, final = 6.75232 0.140109 Final line search alpha, max atom move = 0.125 0.0175137 Iterations, force evaluations = 22 42 Pair time (%) = 0.163426 (332.856) Neigh time (%) = 0.00266981 (5.43772) Comm time (%) = 0.000860453 (1.75252) Outpt time (%) = 0.000328064 (0.668182) Other time (%) = -0.118186 (-240.714) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412 2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805 2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71 2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 Loop time of 0.118302 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248 Loop time of 0.0485101 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.37358604 -2213.27018607 -2213.28919255 Force two-norm initial, final = 68.5352 0.457517 Force max component initial, final = 6.12881 0.0488174 Final line search alpha, max atom move = 0.0578696 0.00282505 Iterations, force evaluations = 21 42 Pair time (%) = 0.324154 (668.22) Neigh time (%) = 0.00603843 (12.4478) Comm time (%) = 0.00171208 (3.52934) Outpt time (%) = 0.000653982 (1.34814) Other time (%) = -0.284049 (-585.545) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17 2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546 2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904 2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 Loop time of 0.117843 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328 Loop time of 0.051265 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.66378181 -2213.2791954 -2213.29514893 Force two-norm initial, final = 70.8668 0.364617 Force max component initial, final = 7.18103 0.0347445 Final line search alpha, max atom move = 0.0527586 0.00183307 Iterations, force evaluations = 21 44 Pair time (%) = 0.487854 (951.631) Neigh time (%) = 0.0087204 (17.0104) Comm time (%) = 0.00256515 (5.0037) Outpt time (%) = 0.000985146 (1.92167) Other time (%) = -0.448859 (-875.567) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017 2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123 2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492 2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 Loop time of 0.118882 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592 Loop time of 0.061084 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.71906284 -2213.31585436 -2213.327815 Force two-norm initial, final = 70.1037 0.222772 Force max component initial, final = 5.81878 0.0222752 Final line search alpha, max atom move = 0.0609902 0.00135857 Iterations, force evaluations = 24 56 Pair time (%) = 0.661491 (1082.92) Neigh time (%) = 0.0120816 (19.7787) Comm time (%) = 0.00352526 (5.77116) Outpt time (%) = 0.00132322 (2.16623) Other time (%) = -0.617337 (-1010.64) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2450 0 -2213.2899 -2213.2899 -3385.937 3385.937 2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933 2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211 2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606 2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434 2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241 2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312 2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223 2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501 2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812 2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727 2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815 2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925 2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476 2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147 Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2898737 -2213.33733377 -2213.33734006 Force two-norm initial, final = 0.437271 0.00946336 Force max component initial, final = 0.0416374 0.00078524 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.155873 (87.7111) Neigh time (%) = 0 (0) Comm time (%) = 0.00145364 (0.817974) Outpt time (%) = 0.00111914 (0.629748) Other time (%) = 0.0192661 (10.8412) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147 2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147 Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33734006 -2213.33734006 -2213.33734006 Force two-norm initial, final = 0.00946336 0.00946336 Force max component initial, final = 0.00078524 0.00078524 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185299 (85.708) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.74989) Outpt time (%) = 0 (0) Other time (%) = 0.000292778 (13.5421) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174 1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794 1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81 1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 Loop time of 0.118683 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098 Loop time of 0.0449159 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.71942671 -2213.26942076 -2213.29085042 Force two-norm initial, final = 72.7213 0.634624 Force max component initial, final = 7.21326 0.0491995 Final line search alpha, max atom move = 0.0841345 0.00413937 Iterations, force evaluations = 21 38 Pair time (%) = 0.159423 (354.937) Neigh time (%) = 0.00336385 (7.48921) Comm time (%) = 0.000853062 (1.89924) Outpt time (%) = 0.000326157 (0.726149) Other time (%) = -0.119051 (-265.052) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339 1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321 1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273 1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 Loop time of 0.119481 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284 Loop time of 0.0582349 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.17821391 -2213.29674559 -2213.30773729 Force two-norm initial, final = 70.741 0.333398 Force max component initial, final = 6.24104 0.0311417 Final line search alpha, max atom move = 0.0625 0.00194635 Iterations, force evaluations = 24 53 Pair time (%) = 0.330188 (566.993) Neigh time (%) = 0.0073638 (12.645) Comm time (%) = 0.00182819 (3.13934) Outpt time (%) = 0.00065136 (1.1185) Other time (%) = -0.281796 (-483.896) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 1960 9.7591058e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 1970 1.0700446e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 1980 5.2252489e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 1990 2.8096971e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 2000 1.1068775e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 2010 5.2969719e-07 -2213.286 -2213.286 -3388.6225 3388.6225 2020 1.9775387e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 2030 9.1646259e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293 2040 2.475049e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685 2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093 2060 9.0964605e-07 -2213.3368 -2213.3368 -3383.537 3383.537 2070 1.1932082e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814 2080 3.348265e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 2090 2.100811e-08 -2213.3373 -2213.3373 -3383.402 3383.402 2100 4.7031007e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303 2110 1.0890329e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922 2120 3.0102167e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 2125 1.1970639e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885 Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33737535 -2213.3373756 Force two-norm initial, final = 0.33614 0.00454033 Force max component initial, final = 0.0352185 0.000408026 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 175 175 Pair time (%) = 0.154189 (87.6849) Neigh time (%) = 0 (0) Comm time (%) = 0.0014174 (0.806055) Outpt time (%) = 0.00112414 (0.639285) Other time (%) = 0.0191138 (10.8697) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885 2126 1.4437815e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885 Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3373756 -2213.3373756 -2213.3373756 Force two-norm initial, final = 0.00454033 0.00454033 Force max component initial, final = 0.000408026 0.000408026 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185204 (85.1568) Neigh time (%) = 0 (0) Comm time (%) = 1.66893e-05 (0.767376) Outpt time (%) = 0 (0) Other time (%) = 0.000306129 (14.0759) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922 1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102 1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564 1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 Loop time of 0.118455 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867 Loop time of 0.0555191 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.29525826 -2213.21496155 -2213.23453744 Force two-norm initial, final = 70.3198 0.426903 Force max component initial, final = 6.57974 0.0424996 Final line search alpha, max atom move = 0.0625 0.00265623 Iterations, force evaluations = 23 49 Pair time (%) = 0.169631 (305.536) Neigh time (%) = 0.0033505 (6.03485) Comm time (%) = 0.000931263 (1.67737) Outpt time (%) = 0.000329018 (0.592621) Other time (%) = -0.118722 (-213.841) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603 2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46 2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187 2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 Loop time of 0.119474 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745 Loop time of 0.055161 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2021.10781655 -2213.26618526 -2213.2789707 Force two-norm initial, final = 72.5187 0.56781 Force max component initial, final = 6.46166 0.0625 Final line search alpha, max atom move = 0.125 0.00781249 Iterations, force evaluations = 24 48 Pair time (%) = 0.337313 (611.507) Neigh time (%) = 0.00736856 (13.3583) Comm time (%) = 0.00186682 (3.38431) Outpt time (%) = 0.000662088 (1.20028) Other time (%) = -0.29205 (-529.45) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 2060 9.7591072e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 2070 1.0700468e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2080 5.2253295e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2090 2.8098969e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 2100 1.1072798e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 2110 5.3047624e-07 -2213.286 -2213.286 -3388.6225 3388.6225 2120 1.9925924e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 2130 9.4007194e-06 -2213.2905 -2213.2905 -3388.4254 3388.4254 2140 2.3608322e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814 2150 5.1960533e-05 -2213.326 -2213.326 -3384.574 3384.574 2160 8.8209228e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208 2170 2.0792121e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166 2180 4.6544827e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631 2190 3.4944123e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529 2200 1.3267667e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972 2210 1.0173827e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134 2220 3.0860472e-09 -2213.3373 -2213.3373 -3383.421 3383.421 2230 4.3095579e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 2236 5.0490399e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984 Loop time of 0.190584 on 1 procs for 186 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33733738 -2213.33733817 Force two-norm initial, final = 0.33614 0.00771865 Force max component initial, final = 0.0352185 0.000466558 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 186 186 Pair time (%) = 0.165058 (86.6064) Neigh time (%) = 0 (0) Comm time (%) = 0.0015378 (0.806888) Outpt time (%) = 0.00120139 (0.630374) Other time (%) = 0.0227869 (11.9563) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 2237 4.1726255e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984 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 = -2213.33733817 -2213.33733817 -2213.33733817 Force two-norm initial, final = 0.00771865 0.00771865 Force max component initial, final = 0.000466558 0.000466558 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00187397 (84.4435) Neigh time (%) = 0 (0) Comm time (%) = 1.50204e-05 (0.676837) Outpt time (%) = 0 (0) Other time (%) = 0.00033021 (14.8797) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366 2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788 2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373 2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 Loop time of 0.118926 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977 Loop time of 0.047719 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.76507757 -2213.26713445 -2213.28063829 Force two-norm initial, final = 72.1305 0.602911 Force max component initial, final = 7.12205 0.0556615 Final line search alpha, max atom move = 0.0413614 0.00230224 Iterations, force evaluations = 21 41 Pair time (%) = 0.162448 (340.426) Neigh time (%) = 0.00336504 (7.05178) Comm time (%) = 0.0008564 (1.79467) Outpt time (%) = 0.000340939 (0.714471) Other time (%) = -0.119291 (-249.987) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057 2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154 2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472 2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 Loop time of 0.119077 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321 Loop time of 0.0483942 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2035.26964524 -2213.24250499 -2213.26108707 Force two-norm initial, final = 69.6603 0.745371 Force max component initial, final = 6.06402 0.0730043 Final line search alpha, max atom move = 0.125 0.00912554 Iterations, force evaluations = 21 42 Pair time (%) = 0.323155 (667.755) Neigh time (%) = 0.00737119 (15.2315) Comm time (%) = 0.00174856 (3.61316) Outpt time (%) = 0.000667334 (1.37895) Other time (%) = -0.284548 (-587.979) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 2160 9.7591088e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 2170 1.0700492e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2180 5.2254154e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2190 2.8101101e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 2200 1.1077098e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 2210 5.3131739e-07 -2213.286 -2213.286 -3388.6225 3388.6225 2220 2.0096413e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 2230 9.7971457e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197 2240 2.330928e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724 2250 4.9164733e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229 2260 1.4707807e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067 2270 1.8020945e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982 2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114 2290 4.8076736e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184 2300 1.1771866e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968 2310 6.7084674e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967 2320 3.6714134e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123 2330 1.5694725e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976 2333 3.4758529e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019 Loop time of 0.185609 on 1 procs for 183 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33735699 -2213.33735734 Force two-norm initial, final = 0.33614 0.00636252 Force max component initial, final = 0.0352185 0.000826625 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 183 183 Pair time (%) = 0.161254 (86.8781) Neigh time (%) = 0 (0) Comm time (%) = 0.00149751 (0.806807) Outpt time (%) = 0.00120616 (0.649839) Other time (%) = 0.0216517 (11.6652) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019 2334 2.8352044e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019 Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33735734 -2213.33735734 -2213.33735734 Force two-norm initial, final = 0.00636252 0.00636252 Force max component initial, final = 0.000826625 0.000826625 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185204 (85.4284) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.681843) Outpt time (%) = 0 (0) Other time (%) = 0.000301123 (13.8898) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391 2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993 2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06 2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 Loop time of 0.117447 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016 Loop time of 0.0589201 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2037.33571368 -2213.30796556 -2213.32310248 Force two-norm initial, final = 69.414 0.339278 Force max component initial, final = 6.49344 0.0317954 Final line search alpha, max atom move = 0.0625 0.00198721 Iterations, force evaluations = 24 53 Pair time (%) = 0.172611 (292.958) Neigh time (%) = 0.0026679 (4.528) Comm time (%) = 0.000948668 (1.61009) Outpt time (%) = 0.000326395 (0.553962) Other time (%) = -0.117634 (-199.65) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512 2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429 2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576 2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 Loop time of 0.117587 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029 Loop time of 0.051671 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.95517292 -2213.31031716 -2213.32015715 Force two-norm initial, final = 71.5879 0.294714 Force max component initial, final = 6.37104 0.0683941 Final line search alpha, max atom move = 0.0554122 0.00378987 Iterations, force evaluations = 23 45 Pair time (%) = 0.335734 (649.752) Neigh time (%) = 0.006006 (11.6235) Comm time (%) = 0.00184083 (3.5626) Outpt time (%) = 0.000655651 (1.2689) Other time (%) = -0.292565 (-566.207) 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 = 3 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 2260 9.7591066e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 2270 1.0700458e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2280 5.2252921e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2290 2.8098043e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 2300 1.1070945e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 2310 5.3012739e-07 -2213.286 -2213.286 -3388.6225 3388.6225 2320 1.9867559e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 2330 9.4999943e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251 2340 2.4916442e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469 2350 5.0778982e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438 2360 1.0560124e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788 2370 1.3637322e-07 -2213.337 -2213.337 -3383.4919 3383.4919 2380 3.8926155e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086 2390 5.4537698e-08 -2213.3373 -2213.3373 -3383.409 3383.409 2400 9.9259129e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959 2410 5.4193817e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961 2420 3.9789692e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074 2421 5.1601051e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024 Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33736697 -2213.33736754 Force two-norm initial, final = 0.33614 0.00586663 Force max component initial, final = 0.0352185 0.00106919 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 171 171 Pair time (%) = 0.150748 (88.6012) Neigh time (%) = 0 (0) Comm time (%) = 0.00139427 (0.819475) Outpt time (%) = 0.00114632 (0.67374) Other time (%) = 0.0168536 (9.90558) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024 2422 2.4104833e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024 Loop time of 0.00213099 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33736754 -2213.33736754 -2213.33736754 Force two-norm initial, final = 0.00586663 0.00586663 Force max component initial, final = 0.00106919 0.00106919 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185275 (86.9434) Neigh time (%) = 0 (0) Comm time (%) = 1.69277e-05 (0.794361) Outpt time (%) = 0 (0) Other time (%) = 0.000261307 (12.2623) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118 2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308 2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344 2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 Loop time of 0.117484 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582 Loop time of 0.054719 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.16331412 -2213.26738146 -2213.28689104 Force two-norm initial, final = 71.4767 0.669929 Force max component initial, final = 7.02007 0.0831658 Final line search alpha, max atom move = 0.125 0.0103957 Iterations, force evaluations = 23 49 Pair time (%) = 0.168573 (308.071) Neigh time (%) = 0.0026741 (4.88698) Comm time (%) = 0.000908136 (1.65964) Outpt time (%) = 0.000326157 (0.596058) Other time (%) = -0.117763 (-215.213) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628 2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448 2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37 2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 Loop time of 0.118768 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8 Loop time of 0.0499799 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2037.30402277 -2213.26324141 -2213.28432503 Force two-norm initial, final = 69.5028 0.50825 Force max component initial, final = 5.94291 0.0632063 Final line search alpha, max atom move = 0.0593964 0.00375423 Iterations, force evaluations = 22 44 Pair time (%) = 0.330543 (661.351) Neigh time (%) = 0.00667906 (13.3635) Comm time (%) = 0.00180078 (3.603) Outpt time (%) = 0.000652313 (1.30515) Other time (%) = -0.289695 (-579.622) 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 = 3 Dangerous builds = 0 Memory usage per processor = 6.82867 Mbytes Step Temp PotEng pe Press press 2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 2360 9.7591055e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 2370 1.0700441e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2380 5.2252328e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 2390 2.8096572e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 2400 1.1067974e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 2410 5.295434e-07 -2213.286 -2213.286 -3388.6225 3388.6225 2420 1.9746743e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 2430 9.1286823e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299 2440 2.5000365e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648 2450 5.2831381e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164 2460 8.7027449e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305 2470 1.1242751e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795 2480 3.4285914e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 2490 8.7733233e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515 2500 1.9870514e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085 2510 4.8522718e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177 2520 2.9546745e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797 2526 2.1091315e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903 Loop time of 0.177148 on 1 procs for 176 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.28569783 -2213.33738125 -2213.33738145 Force two-norm initial, final = 0.33614 0.00385858 Force max component initial, final = 0.0352185 0.000444334 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 176 176 Pair time (%) = 0.155066 (87.5349) Neigh time (%) = 0 (0) Comm time (%) = 0.0014267 (0.805369) Outpt time (%) = 0.00112844 (0.637001) Other time (%) = 0.0195265 (11.0227) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903 2530 1.6684011e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903 2540 3.5995328e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903 2550 2.815454e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903 2560 1.3192022e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 2570 6.6139979e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 2580 2.6495316e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903 2590 1.2177815e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905 Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738145 -2213.33738151 -2213.33738152 Force two-norm initial, final = 0.00385858 0.00379201 Force max component initial, final = 0.000444334 0.000439348 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 64 Pair time (%) = 0.0570161 (88.4012) Neigh time (%) = 0 (0) Comm time (%) = 0.000530243 (0.82212) Outpt time (%) = 0.000395775 (0.613633) Other time (%) = 0.00655484 (10.163) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335 1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424 1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674 1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 Loop time of 0.117312 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814 Loop time of 0.0482359 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.14808077 -2213.2730201 -2213.29212812 Force two-norm initial, final = 74.7844 0.851908 Force max component initial, final = 8.2311 0.0704769 Final line search alpha, max atom move = 0.0309644 0.00218227 Iterations, force evaluations = 20 42 Pair time (%) = 0.216507 (448.851) Neigh time (%) = 0.00334907 (6.9431) Comm time (%) = 0.0013907 (2.88311) Outpt time (%) = 0.000727654 (1.50853) Other time (%) = -0.173739 (-360.186) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071 2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959 2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484 2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 Loop time of 0.117255 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687 Loop time of 0.043458 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.00941605 -2213.27977877 -2213.29977306 Force two-norm initial, final = 69.117 0.454844 Force max component initial, final = 7.06582 0.048741 Final line search alpha, max atom move = 0.083198 0.00405516 Iterations, force evaluations = 21 36 Pair time (%) = 0.371971 (855.933) Neigh time (%) = 0.00601006 (13.8296) Comm time (%) = 0.00216985 (4.99298) Outpt time (%) = 0.00104856 (2.41282) Other time (%) = -0.337742 (-777.169) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713 2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568 2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484 2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 Loop time of 0.117614 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14 Loop time of 0.0503552 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.69137846 -2210.75511062 -2210.7729333 Force two-norm initial, final = 72.3267 0.691047 Force max component initial, final = 7.2804 0.105579 Final line search alpha, max atom move = 0.0655127 0.00691679 Iterations, force evaluations = 22 42 Pair time (%) = 0.533872 (1060.21) Neigh time (%) = 0.00935316 (18.5744) Comm time (%) = 0.003016 (5.98944) Outpt time (%) = 0.00137639 (2.73336) Other time (%) = -0.497262 (-987.51) 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 = 2 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2110 9.6005663e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2120 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2130 5.1424851e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2140 2.7693565e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2150 1.0995736e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2160 5.4171006e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 2170 2.3327423e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 2180 1.1064126e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223 2190 6.1226972e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812 2200 2.0988238e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807 2210 1.0104654e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757 2220 3.5886819e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195 2230 4.2497691e-06 -2213.3305 -2213.3305 -3384.067 3384.067 2240 4.2760508e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565 2250 1.315878e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846 2260 8.5832062e-09 -2213.336 -2213.336 -3383.5424 3383.5424 2270 3.638264e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117 2280 1.9643519e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 2290 4.7433176e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462 2300 2.4332995e-09 -2213.337 -2213.337 -3383.4338 3383.4338 Loop time of 0.202759 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.30773729 -2213.33699914 -2213.33699992 Force two-norm initial, final = 0.333398 0.0212474 Force max component initial, final = 0.0311417 0.00131666 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174649 (86.1362) Neigh time (%) = 0 (0) Comm time (%) = 0.00161958 (0.798771) Outpt time (%) = 0.00133181 (0.656843) Other time (%) = 0.0251586 (12.4082) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2300 0 -2213.337 -2213.337 -3383.4338 3383.4338 2310 3.8992727e-13 -2213.337 -2213.337 -3383.4338 3383.4338 2320 4.2756618e-12 -2213.337 -2213.337 -3383.4338 3383.4338 2330 2.0886576e-11 -2213.337 -2213.337 -3383.4338 3383.4338 2340 1.1250235e-10 -2213.337 -2213.337 -3383.4338 3383.4338 2350 4.4665233e-10 -2213.337 -2213.337 -3383.4338 3383.4338 2360 2.2081281e-09 -2213.337 -2213.337 -3383.4337 3383.4337 2370 9.5150552e-09 -2213.337 -2213.337 -3383.4333 3383.4333 2380 5.4001015e-08 -2213.337 -2213.337 -3383.431 3383.431 2390 1.3871424e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 2400 3.8887376e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 2410 1.2029406e-10 -2213.3373 -2213.3373 -3383.399 3383.399 2415 1.5473936e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33699992 -2213.33734529 -2213.33734555 Force two-norm initial, final = 0.0212474 0.00710127 Force max component initial, final = 0.00131666 0.000426206 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.100955 (85.8708) Neigh time (%) = 0 (0) Comm time (%) = 0.000934124 (0.794554) Outpt time (%) = 0.000730038 (0.620961) Other time (%) = 0.0149469 (12.7137) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581 2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306 2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53 2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 Loop time of 0.116967 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072 Loop time of 0.0477531 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.12267704 -2213.2993079 -2213.31055301 Force two-norm initial, final = 73.6719 0.324483 Force max component initial, final = 8.03812 0.0257237 Final line search alpha, max atom move = 0.0625 0.00160773 Iterations, force evaluations = 20 42 Pair time (%) = 0.260321 (545.14) Neigh time (%) = 0.00266623 (5.58338) Comm time (%) = 0.00176191 (3.68963) Outpt time (%) = 0.00106621 (2.23275) Other time (%) = -0.218062 (-456.646) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968 2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969 2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225 2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 Loop time of 0.116052 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506 Loop time of 0.045476 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2037.78424643 -2213.2543139 -2213.26815259 Force two-norm initial, final = 69.4439 0.554511 Force max component initial, final = 6.1573 0.0799222 Final line search alpha, max atom move = 0.111624 0.00892123 Iterations, force evaluations = 21 39 Pair time (%) = 0.415824 (914.383) Neigh time (%) = 0.00601816 (13.2337) Comm time (%) = 0.00259185 (5.69938) Outpt time (%) = 0.0013907 (3.05809) Other time (%) = -0.380349 (-836.374) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569 2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842 2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187 2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 Loop time of 0.118969 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316 Loop time of 0.0483479 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.56833624 -2213.2818598 -2213.2957145 Force two-norm initial, final = 71.3761 0.402399 Force max component initial, final = 6.95671 0.0392624 Final line search alpha, max atom move = 0.0625 0.0024539 Iterations, force evaluations = 21 42 Pair time (%) = 0.577065 (1193.57) Neigh time (%) = 0.00937319 (19.3869) Comm time (%) = 0.00344753 (7.13067) Outpt time (%) = 0.00171542 (3.54808) Other time (%) = -0.543253 (-1123.63) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2260 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2270 1.0526581e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2280 5.1403734e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2290 2.7641221e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2300 1.0890382e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2310 5.2135367e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119 2330 8.856019e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978 2340 1.9095976e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553 2350 2.3705139e-05 -2213.3316 -2213.3316 -3383.603 3383.603 2360 1.6138689e-06 -2213.335 -2213.335 -3383.3374 3383.3374 2370 6.6559917e-07 -2213.3353 -2213.3353 -3383.524 3383.524 2380 1.9318749e-06 -2213.3363 -2213.3363 -3383.471 3383.471 2390 1.200658e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805 2400 5.340292e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602 2410 4.0144995e-07 -2213.3371 -2213.3371 -3383.397 3383.397 2420 4.5409484e-07 -2213.3374 -2213.3374 -3383.403 3383.403 2430 2.2479774e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859 2431 2.8448656e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928 Loop time of 0.182765 on 1 procs for 181 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30773729 -2213.33738746 -2213.33738772 Force two-norm initial, final = 0.333398 0.00316633 Force max component initial, final = 0.0311417 0.000309077 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 181 181 Pair time (%) = 0.158898 (86.941) Neigh time (%) = 0 (0) Comm time (%) = 0.00149393 (0.817405) Outpt time (%) = 0.00118566 (0.648732) Other time (%) = 0.0211878 (11.5929) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928 2432 7.0216306e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928 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 = -2213.33738772 -2213.33738772 -2213.33738772 Force two-norm initial, final = 0.00316633 0.00316633 Force max component initial, final = 0.000309077 0.000309077 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00184894 (84.8561) Neigh time (%) = 0 (0) Comm time (%) = 1.57356e-05 (0.72218) Outpt time (%) = 0 (0) Other time (%) = 0.000314236 (14.4217) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362 2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548 2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562 2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 Loop time of 0.115906 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735 Loop time of 0.0495479 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.9106576 -2213.21602866 -2213.23279686 Force two-norm initial, final = 73.5102 0.783145 Force max component initial, final = 8.01688 0.0647808 Final line search alpha, max atom move = 0.125 0.0080976 Iterations, force evaluations = 20 44 Pair time (%) = 0.161935 (326.826) Neigh time (%) = 0.00266623 (5.38112) Comm time (%) = 0.00086689 (1.7496) Outpt time (%) = 0.000325918 (0.657784) Other time (%) = -0.116246 (-234.614) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13 2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889 2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258 2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 Loop time of 0.116922 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679 Loop time of 0.0506098 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.9912474 -2213.2392051 -2213.25975052 Force two-norm initial, final = 68.8194 0.665247 Force max component initial, final = 7.0293 0.127807 Final line search alpha, max atom move = 0.10665 0.0136307 Iterations, force evaluations = 22 44 Pair time (%) = 0.324089 (640.367) Neigh time (%) = 0.00532103 (10.5138) Comm time (%) = 0.00170422 (3.36736) Outpt time (%) = 0.000654697 (1.29362) Other time (%) = -0.281159 (-555.542) 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: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 27.8943 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728 2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291 2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439 2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 Loop time of 0.117654 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606 Loop time of 0.061044 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.95593695 -2210.77269838 -2210.78801151 Force two-norm initial, final = 73.6481 0.56094 Force max component initial, final = 7.42008 0.150366 Final line search alpha, max atom move = 0.0400459 0.00602154 Iterations, force evaluations = 24 53 Pair time (%) = 0.49653 (813.397) Neigh time (%) = 0.00867081 (14.2042) Comm time (%) = 0.00263476 (4.31617) Outpt time (%) = 0.000985622 (1.61461) Other time (%) = -0.447777 (-733.532) 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 = 2 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2410 9.6005664e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2420 1.0527175e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2430 5.1424939e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2440 2.7693782e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2450 1.0996172e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2460 5.4179247e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 2470 2.3337872e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 2480 1.1013779e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228 2490 6.1252982e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821 2500 2.1056403e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812 2510 1.0080227e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771 2520 3.6019836e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204 2530 4.3744874e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635 2540 4.5617247e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707 2550 1.3216684e-07 -2213.3354 -2213.3354 -3383.592 3383.592 2560 1.1040996e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015 2570 4.5171555e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739 2580 8.7630517e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695 2590 3.7569668e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514 2600 7.0751799e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178 Loop time of 0.198878 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.30773729 -2213.33717149 -2213.33717347 Force two-norm initial, final = 0.333398 0.015823 Force max component initial, final = 0.0311417 0.000970452 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174656 (87.8205) Neigh time (%) = 0 (0) Comm time (%) = 0.00163388 (0.82155) Outpt time (%) = 0.00132608 (0.666783) Other time (%) = 0.0212624 (10.6912) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178 2610 2.1624568e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178 2620 2.371167e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178 2630 1.1582222e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 2640 6.236527e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 2650 2.4716644e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178 2660 1.2133318e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177 2670 4.988005e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175 2680 2.5453514e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161 2690 7.7896332e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119 2700 2.3520223e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998 2705 1.9937918e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955 Loop time of 0.106929 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33717347 -2213.33737542 -2213.33738131 Force two-norm initial, final = 0.015823 0.00300281 Force max component initial, final = 0.000970452 0.000177552 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.092206 (86.2312) Neigh time (%) = 0 (0) Comm time (%) = 0.000852585 (0.797339) Outpt time (%) = 0.000670195 (0.626767) Other time (%) = 0.0132 (12.3447) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736 2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935 2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627 2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 Loop time of 0.117304 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997 Loop time of 0.044642 on 1 procs for 19 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.4792315 -2213.26871696 -2213.28458155 Force two-norm initial, final = 74.7387 0.378744 Force max component initial, final = 8.23118 0.033671 Final line search alpha, max atom move = 0.0625 0.00210444 Iterations, force evaluations = 19 38 Pair time (%) = 0.248871 (557.482) Neigh time (%) = 0.0026567 (5.95112) Comm time (%) = 0.00165558 (3.70857) Outpt time (%) = 0.00100732 (2.25644) Other time (%) = -0.209549 (-469.398) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264 2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945 2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049 2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 Loop time of 0.117448 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328 Loop time of 0.0512221 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.28976318 -2213.25810014 -2213.27945838 Force two-norm initial, final = 70.832 0.640205 Force max component initial, final = 6.24407 0.0921577 Final line search alpha, max atom move = 0.117456 0.0108245 Iterations, force evaluations = 23 45 Pair time (%) = 0.410729 (801.86) Neigh time (%) = 0.00666785 (13.0175) Comm time (%) = 0.00255179 (4.98182) Outpt time (%) = 0.00133252 (2.60146) Other time (%) = -0.370059 (-722.46) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655 2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495 2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594 2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 Loop time of 0.119672 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359 Loop time of 0.043787 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.52530249 -2213.23910022 -2213.25650649 Force two-norm initial, final = 72.9083 0.740445 Force max component initial, final = 7.24121 0.0685478 Final line search alpha, max atom move = 0.125 0.00856847 Iterations, force evaluations = 21 37 Pair time (%) = 0.56821 (1297.67) Neigh time (%) = 0.010011 (22.8629) Comm time (%) = 0.00337768 (7.71388) Outpt time (%) = 0.00165772 (3.78588) Other time (%) = -0.539469 (-1232.03) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2560 9.6005303e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2570 1.0526617e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2580 5.1405009e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2590 2.7644382e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2600 1.089675e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2610 5.2259136e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198 2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114 2630 9.3118491e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892 2640 1.8193123e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484 2650 2.2007879e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117 2660 7.7275323e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363 2670 3.4977016e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809 2680 3.2425032e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578 2690 1.8154681e-07 -2213.3373 -2213.3373 -3383.465 3383.465 2700 5.119908e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202 2710 5.2213994e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874 2720 4.9877513e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973 2730 1.1610542e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986 Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30773729 -2213.33738396 -2213.33738459 Force two-norm initial, final = 0.333398 0.00304618 Force max component initial, final = 0.0311417 0.000256332 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 180 180 Pair time (%) = 0.158065 (87.6108) Neigh time (%) = 0 (0) Comm time (%) = 0.00149179 (0.826854) Outpt time (%) = 0.0011301 (0.626384) Other time (%) = 0.0197303 (10.936) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986 2731 6.4988429e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986 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 = -2213.33738459 -2213.33738459 -2213.33738459 Force two-norm initial, final = 0.00304618 0.00304618 Force max component initial, final = 0.000256332 0.000256332 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00183988 (86.2138) Neigh time (%) = 0 (0) Comm time (%) = 2.00272e-05 (0.938443) Outpt time (%) = 0 (0) Other time (%) = 0.000274181 (12.8477) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513 2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371 2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523 2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 Loop time of 0.117696 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729 Loop time of 0.0580759 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.48636154 -2213.27815624 -2213.29314283 Force two-norm initial, final = 74.9637 0.37443 Force max component initial, final = 8.26083 0.037228 Final line search alpha, max atom move = 0.03125 0.00116338 Iterations, force evaluations = 22 53 Pair time (%) = 0.171353 (295.05) Neigh time (%) = 0.0033493 (5.76711) Comm time (%) = 0.000968933 (1.66839) Outpt time (%) = 0.000328779 (0.56612) Other time (%) = -0.117924 (-203.051) 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 = 6.33276 Mbytes Step Temp PotEng pe Press press 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143 2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715 2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063 2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 Loop time of 0.11728 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413 Loop time of 0.0467091 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.59816425 -2213.21086997 -2213.23211955 Force two-norm initial, final = 69.5484 0.542258 Force max component initial, final = 7.12155 0.113353 Final line search alpha, max atom move = 0.0470921 0.00533804 Iterations, force evaluations = 21 39 Pair time (%) = 0.330032 (706.57) Neigh time (%) = 0.006006 (12.8583) Comm time (%) = 0.00178838 (3.82876) Outpt time (%) = 0.000658035 (1.4088) Other time (%) = -0.291776 (-624.666) 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: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.33276 Mbytes Step Temp PotEng pe Press press 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831 2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323 2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683 2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 Loop time of 0.117948 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.01941 Mbytes Step Temp PotEng pe Press press 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052 Loop time of 0.054229 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.20409952 -2210.76617742 -2210.78746295 Force two-norm initial, final = 73.1864 0.712523 Force max component initial, final = 7.31833 0.0715418 Final line search alpha, max atom move = 0.0365146 0.00261232 Iterations, force evaluations = 24 46 Pair time (%) = 0.496052 (914.734) Neigh time (%) = 0.00935793 (17.2563) Comm time (%) = 0.00267315 (4.92937) Outpt time (%) = 0.000981092 (1.80916) Other time (%) = -0.454835 (-838.729) 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: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 27.8591 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 6.82867 Mbytes Step Temp PotEng pe Press press 2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2710 9.6005672e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2720 1.0527187e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2730 5.142537e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2740 2.7694851e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2750 1.0998327e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2760 5.4221128e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.104 3386.104 2780 1.100216e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221 2790 6.1192569e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827 2800 2.111901e-06 -2213.3194 -2213.3194 -3385.181 3385.181 2810 1.0029987e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773 2820 3.6031161e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218 2830 4.457763e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627 2840 4.4799243e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666 2850 1.3090444e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893 2860 8.7905601e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453 2870 3.7503645e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149 2880 2.0141791e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518 2890 4.9354438e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475 2900 2.1700238e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456 Loop time of 0.198872 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.30773729 -2213.33687236 -2213.33687551 Force two-norm initial, final = 0.333398 0.024413 Force max component initial, final = 0.0311417 0.00153235 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174557 (87.7736) Neigh time (%) = 0 (0) Comm time (%) = 0.00163031 (0.819776) Outpt time (%) = 0.00132513 (0.666323) Other time (%) = 0.0213594 (10.7403) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456 2910 5.147719e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456 2920 5.6443933e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456 2930 2.7565354e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456 2940 1.4830849e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 2950 5.8531766e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 2960 2.8290392e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454 2970 1.0772944e-08 -2213.3369 -2213.3369 -3383.445 3383.445 2980 5.0350424e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427 2990 1.7685486e-07 -2213.337 -2213.337 -3383.4352 3383.4352 3000 6.2717153e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082 3003 7.5555145e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987 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 = -2213.33687551 -2213.3373212 -2213.33734714 Force two-norm initial, final = 0.024413 0.00696948 Force max component initial, final = 0.00153235 0.000418265 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 103 103 Pair time (%) = 0.0906169 (87.7646) Neigh time (%) = 0 (0) Comm time (%) = 0.000834942 (0.80866) Outpt time (%) = 0.000659466 (0.638708) Other time (%) = 0.0111387 (10.7881) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571 2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892 2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432 2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 Loop time of 0.117434 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.51532 Mbytes Step Temp PotEng pe Press press 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23 Loop time of 0.0570941 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.91907286 -2213.27375915 -2213.28237237 Force two-norm initial, final = 74.278 0.412714 Force max component initial, final = 8.14127 0.035698 Final line search alpha, max atom move = 0.0625 0.00223113 Iterations, force evaluations = 22 52 Pair time (%) = 0.259612 (454.709) Neigh time (%) = 0.00267696 (4.68869) Comm time (%) = 0.00174713 (3.06009) Outpt time (%) = 0.000986576 (1.72798) Other time (%) = -0.207928 (-364.185) 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 = 6.82867 Mbytes Step Temp PotEng pe Press press 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245 2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461 2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677 2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 Loop time of 0.116326 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.51532 Mbytes Step Temp PotEng pe Press press 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167 Loop time of 0.043828 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.98324883 -2213.21694986 -2213.23847023 Force two-norm initial, final = 69.705 0.712831 Force max component initial, final = 6.1533 0.0834477 Final line search alpha, max atom move = 0.11952 0.00997371 Iterations, force evaluations = 20 37 Pair time (%) = 0.413818 (944.187) Neigh time (%) = 0.00598836 (13.6633) Comm time (%) = 0.00256014 (5.84133) Outpt time (%) = 0.00131059 (2.9903) Other time (%) = -0.379849 (-866.682) 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 = 3 Dangerous builds = 0 Memory usage per processor = 6.82867 Mbytes Step Temp PotEng pe Press press 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109 2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84 2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215 2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 Loop time of 0.118889 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 7.51532 Mbytes Step Temp PotEng pe Press press 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833 Loop time of 0.0482378 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.19932986 -2213.24585024 -2213.26262303 Force two-norm initial, final = 71.3078 0.520132 Force max component initial, final = 6.9861 0.0761579 Final line search alpha, max atom move = 0.051012 0.00388497 Iterations, force evaluations = 21 42 Pair time (%) = 0.574885 (1191.77) Neigh time (%) = 0.00933242 (19.3467) Comm time (%) = 0.00341082 (7.07084) Outpt time (%) = 0.00164175 (3.40345) Other time (%) = -0.541032 (-1121.59) 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 = 7.32458 Mbytes Step Temp PotEng pe Press press 2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 2860 9.6005265e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 2870 1.0526557e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 2880 5.1402879e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 2890 2.76391e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 2900 1.0886108e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 2910 5.205218e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 2920 1.9314695e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123 2930 8.5232067e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038 2940 1.9706706e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613 2950 2.4016775e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191 2960 7.8939539e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306 2970 1.3352683e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378 2980 4.0224003e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222 2990 1.6431892e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765 3000 1.5182755e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018 3010 5.9109988e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957 3018 3.0428528e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969 Loop time of 0.167152 on 1 procs for 168 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.30773729 -2213.33738367 -2213.33738403 Force two-norm initial, final = 0.333398 0.00413808 Force max component initial, final = 0.0311417 0.000340584 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 168 168 Pair time (%) = 0.147563 (88.2805) Neigh time (%) = 0 (0) Comm time (%) = 0.00135732 (0.812026) Outpt time (%) = 0.00105071 (0.628596) Other time (%) = 0.0171814 (10.2789) 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 = 7.32458 Mbytes Step Temp PotEng pe Press press 3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 3019 1.1992884e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969 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 = -2213.33738403 -2213.33738403 -2213.33738403 Force two-norm initial, final = 0.00413808 0.00413808 Force max component initial, final = 0.000340584 0.000340584 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00185084 (86.1694) Neigh time (%) = 0 (0) Comm time (%) = 1.50204e-05 (0.699301) Outpt time (%) = 0 (0) Other time (%) = 0.000282049 (13.1313) 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 = 7.32458 Mbytes Step Temp PotEng pe Press press 2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213 2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299 2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728 2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 Loop time of 0.116049 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 8.01123 Mbytes Step Temp PotEng pe Press press 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173 Loop time of 0.053014 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.61528191 -2213.27123208 -2213.28737549 Force two-norm initial, final = 73.3567 0.388733 Force max component initial, final = 8.01811 0.0459898 Final line search alpha, max atom move = 0.0625 0.00287436 Iterations, force evaluations = 21 48 Pair time (%) = 0.165432 (312.053) Neigh time (%) = 0.00267243 (5.04099) Comm time (%) = 0.000906467 (1.70986) Outpt time (%) = 0.000341177 (0.64356) Other time (%) = -0.116338 (-219.447) 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 = 7.32458 Mbytes Step Temp PotEng pe Press press 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111 2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747 2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236 2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 Loop time of 0.116998 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 8.01123 Mbytes Step Temp PotEng pe Press press 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437 Loop time of 0.0469632 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2039.67576345 -2213.30405916 -2213.3176514 Force two-norm initial, final = 68.237 0.34193 Force max component initial, final = 6.96146 0.0383874 Final line search alpha, max atom move = 0.0625 0.00239921 Iterations, force evaluations = 21 40 Pair time (%) = 0.324061 (690.031) Neigh time (%) = 0.00532126 (11.3307) Comm time (%) = 0.00172639 (3.67605) Outpt time (%) = 0.000666857 (1.41996) Other time (%) = -0.284812 (-606.458) 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 = 7.32458 Mbytes Step Temp PotEng pe Press press 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043 2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715 2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206 2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 Loop time of 0.117248 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 8.01123 Mbytes Step Temp PotEng pe Press press 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157 Loop time of 0.064961 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2033.73019482 -2210.74931666 -2210.76347178 Force two-norm initial, final = 71.9335 1.03445 Force max component initial, final = 7.31847 0.102997 Final line search alpha, max atom move = 0.0467854 0.00481875 Iterations, force evaluations = 24 59 Pair time (%) = 0.499922 (769.573) Neigh time (%) = 0.00866699 (13.3418) Comm time (%) = 0.00270987 (4.17153) Outpt time (%) = 0.00099206 (1.52716) Other time (%) = -0.44733 (-688.613) 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 = 2 Dangerous builds = 0 Memory usage per processor = 7.8205 Mbytes Step Temp PotEng pe Press press 3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 3010 9.6005631e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 3020 1.0527124e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 3030 5.1423124e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 3040 2.7689276e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 3050 1.0987036e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 3060 5.3997042e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 3070 2.295177e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049 3080 1.0986514e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282 3090 6.1282402e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822 3100 2.0927763e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815 3110 1.0226151e-05 -2213.324 -2213.324 -3384.7741 3384.7741 3120 3.5803268e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177 3130 4.2017067e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662 3140 4.2868623e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572 3150 1.305227e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849 3160 8.5793128e-09 -2213.336 -2213.336 -3383.5422 3383.5422 3170 3.644775e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118 3180 1.9654919e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 3190 4.7369717e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463 3200 2.4346787e-09 -2213.337 -2213.337 -3383.4338 3383.4338 Loop time of 0.204668 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2213.30773729 -2213.33699892 -2213.3369997 Force two-norm initial, final = 0.333398 0.0212534 Force max component initial, final = 0.0311417 0.0013171 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.174571 (85.2946) Neigh time (%) = 0 (0) Comm time (%) = 0.00162196 (0.792484) Outpt time (%) = 0.00132132 (0.64559) Other time (%) = 0.027154 (13.2673) 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 = 7.8205 Mbytes Step Temp PotEng pe Press press 3200 0 -2213.337 -2213.337 -3383.4338 3383.4338 3210 3.9014827e-13 -2213.337 -2213.337 -3383.4338 3383.4338 3220 4.2780847e-12 -2213.337 -2213.337 -3383.4338 3383.4338 3230 2.0898395e-11 -2213.337 -2213.337 -3383.4338 3383.4338 3240 1.1256561e-10 -2213.337 -2213.337 -3383.4338 3383.4338 3250 4.4689517e-10 -2213.337 -2213.337 -3383.4338 3383.4338 3260 2.209164e-09 -2213.337 -2213.337 -3383.4337 3383.4337 3270 9.5148745e-09 -2213.337 -2213.337 -3383.4333 3383.4333 3280 5.4015952e-08 -2213.337 -2213.337 -3383.431 3383.431 3290 1.3899383e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 3300 3.8947313e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 3310 1.2004426e-10 -2213.3373 -2213.3373 -3383.399 3383.399 3315 1.5451673e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3369997 -2213.33734538 -2213.33734564 Force two-norm initial, final = 0.0212534 0.00709388 Force max component initial, final = 0.0013171 0.000425677 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.100959 (85.5803) Neigh time (%) = 0 (0) Comm time (%) = 0.000939131 (0.796076) Outpt time (%) = 0.00074935 (0.635204) Other time (%) = 0.0153224 (12.9884) 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 = 7.8205 Mbytes Step Temp PotEng pe Press press 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009 2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886 2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83 2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 Loop time of 0.117224 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709 Loop time of 0.0538719 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2041.31789911 -2213.2842247 -2213.29448215 Force two-norm initial, final = 68.862 0.487869 Force max component initial, final = 6.57875 0.0890506 Final line search alpha, max atom move = 0.0465056 0.00414135 Iterations, force evaluations = 23 48 Pair time (%) = 0.266598 (494.873) Neigh time (%) = 0.002666 (4.94877) Comm time (%) = 0.00180745 (3.35509) Outpt time (%) = 0.00107455 (1.99464) Other time (%) = -0.218274 (-405.172) 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 = 4.34912 Mbytes Step Temp PotEng pe Press press 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553 2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356 2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721 2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 Loop time of 0.117046 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 2373 2194.0899 -2213.3023 -2213.3023 11676.689 -11676.689 Loop time of 0.0515718 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.31025969 -2213.28916145 -2213.30228136 Force two-norm initial, final = 70.838 0.447837 Force max component initial, final = 5.94692 0.0972924 Final line search alpha, max atom move = 0.0833014 0.00810459 Iterations, force evaluations = 23 45 Pair time (%) = 0.429084 (832.012) Neigh time (%) = 0.00599766 (11.6297) Comm time (%) = 0.00270057 (5.23651) Outpt time (%) = 0.00141454 (2.74285) Other time (%) = -0.387625 (-751.621) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 2360 2178.8044 -2029.2369 -2029.2369 14480.576 -14480.576 2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248 2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655 2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 Loop time of 0.117428 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098 Loop time of 0.0396421 on 1 procs for 20 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.69182896 -2213.25123781 -2213.27219134 Force two-norm initial, final = 69.8287 0.506331 Force max component initial, final = 6.73373 0.104101 Final line search alpha, max atom move = 0.0869151 0.00904796 Iterations, force evaluations = 20 32 Pair time (%) = 0.580918 (1465.41) Neigh time (%) = 0.00868964 (21.9202) Comm time (%) = 0.0034554 (8.71649) Outpt time (%) = 0.00173998 (4.38922) Other time (%) = -0.555161 (-1400.43) 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: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 27.8904 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.34912 Mbytes Step Temp PotEng pe Press press 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296 2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831 2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944 2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 Loop time of 0.118462 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.03577 Mbytes Step Temp PotEng pe Press press 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804 Loop time of 0.057394 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2034.89224497 -2213.29522021 -2213.3046868 Force two-norm initial, final = 68.3686 0.299713 Force max component initial, final = 6.63573 0.0331465 Final line search alpha, max atom move = 0.0625 0.00207166 Iterations, force evaluations = 24 51 Pair time (%) = 0.749796 (1306.4) Neigh time (%) = 0.0127156 (22.1549) Comm time (%) = 0.00441647 (7.69499) Outpt time (%) = 0.00206804 (3.60324) Other time (%) = -0.711602 (-1239.85) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 2460 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 2470 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 2480 7.4876747e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 2490 4.0249422e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 2500 1.583497e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 2510 7.5314635e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 2520 2.7410484e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 2530 1.1409208e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237 2540 2.5881411e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134 2550 3.9766196e-05 -2213.3321 -2213.3321 -3384.071 3384.071 2560 1.6186196e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588 2570 4.118754e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904 2580 1.996525e-06 -2213.3365 -2213.3365 -3383.785 3383.785 2590 7.2334968e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517 2600 8.096175e-09 -2213.3373 -2213.3373 -3383.28 3383.28 2610 5.2306913e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649 2620 9.0423292e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776 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 = -2213.2957145 -2213.33738303 -2213.33738317 Force two-norm initial, final = 0.402399 0.00334355 Force max component initial, final = 0.0392624 0.00032889 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.150564 (88.2815) Neigh time (%) = 0 (0) Comm time (%) = 0.00139618 (0.818633) Outpt time (%) = 0.00105715 (0.619846) Other time (%) = 0.0175326 (10.28) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776 2621 7.8296179e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776 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 = -2213.33738317 -2213.33738317 -2213.33738317 Force two-norm initial, final = 0.00334355 0.00334355 Force max component initial, final = 0.00032889 0.00032889 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00186491 (86.2213) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.705467) Outpt time (%) = 0 (0) Other time (%) = 0.000282764 (13.0732) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 2460 2383.9359 -2038.8713 -2038.8713 14155.622 -14155.622 2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785 2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965 2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 Loop time of 0.117923 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172 Loop time of 0.0452058 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.05896975 -2213.29262507 -2213.30963817 Force two-norm initial, final = 71.8207 0.346928 Force max component initial, final = 6.04087 0.0350831 Final line search alpha, max atom move = 0.0604482 0.00212071 Iterations, force evaluations = 22 38 Pair time (%) = 0.158976 (351.671) Neigh time (%) = 0.00333381 (7.37473) Comm time (%) = 0.000846148 (1.87177) Outpt time (%) = 0.000326872 (0.723075) Other time (%) = -0.118277 (-261.64) 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 = 3 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395 2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622 2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588 2540 2343.9038 -2025.8956 -2025.8956 18209.282 -18209.282 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 Loop time of 0.117664 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778 Loop time of 0.0538919 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.43313031 -2213.29338298 -2213.3154064 Force two-norm initial, final = 70.1299 0.659436 Force max component initial, final = 6.75773 0.0561015 Final line search alpha, max atom move = 0.125 0.00701268 Iterations, force evaluations = 23 48 Pair time (%) = 0.325059 (603.169) Neigh time (%) = 0.00600481 (11.1423) Comm time (%) = 0.0017283 (3.20697) Outpt time (%) = 0.000654936 (1.21528) Other time (%) = -0.279555 (-518.733) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123 2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883 2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235 2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 Loop time of 0.118849 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 2621 2382.1481 -2213.2596 -2213.2596 12988.892 -12988.892 Loop time of 0.045181 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.44102729 -2213.24013597 -2213.25957869 Force two-norm initial, final = 73.0229 1.02592 Force max component initial, final = 7.04465 0.0948487 Final line search alpha, max atom move = 0.123571 0.0117206 Iterations, force evaluations = 21 38 Pair time (%) = 0.483072 (1069.19) Neigh time (%) = 0.00936127 (20.7195) Comm time (%) = 0.00255799 (5.66165) Outpt time (%) = 0.000987768 (2.18625) Other time (%) = -0.450798 (-997.759) 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 = 4.84503 Mbytes Step Temp PotEng pe Press press 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7 2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917 2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59 2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 Loop time of 0.119503 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 2672 2465.3981 -2212.7655 -2212.7655 13750.586 -13750.586 Loop time of 0.0563061 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2027.91738794 -2212.75189534 -2212.76547181 Force two-norm initial, final = 71.0059 0.70075 Force max component initial, final = 6.54878 0.1032 Final line search alpha, max atom move = 0.125 0.0129 Iterations, force evaluations = 22 51 Pair time (%) = 0.652662 (1159.13) Neigh time (%) = 0.0127194 (22.5897) Comm time (%) = 0.00348425 (6.18805) Outpt time (%) = 0.00131392 (2.33354) Other time (%) = -0.613873 (-1090.24) 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: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 27.9178 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.84503 Mbytes Step Temp PotEng pe Press press 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884 2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285 2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434 2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597 2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318 Loop time of 0.117567 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 5.53168 Mbytes Step Temp PotEng pe Press press 2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318 2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948 Loop time of 0.0409472 on 1 procs for 19 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.19653013 -2213.20835111 -2213.22889348 Force two-norm initial, final = 75.1987 0.530036 Force max component initial, final = 8.51211 0.0541313 Final line search alpha, max atom move = 0.0625 0.0033832 Iterations, force evaluations = 19 33 Pair time (%) = 0.804576 (1964.91) Neigh time (%) = 0.0167153 (40.8216) Comm time (%) = 0.0042932 (10.4847) Outpt time (%) = 0.0016396 (4.00419) Other time (%) = -0.786277 (-1920.22) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 2710 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 2720 1.5334472e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 2730 7.4875518e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 2740 4.0246374e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 2750 1.582882e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 2760 7.5194123e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 2770 2.7164565e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945 2780 1.0700904e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261 2790 2.5146356e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796 2800 4.3452265e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316 2810 1.3473115e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125 2820 3.7884306e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341 2830 1.4739214e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877 2840 5.048003e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083 2850 1.138462e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983 2860 8.1833893e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 2870 1.031283e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084 2874 2.65024e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515 Loop time of 0.172697 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2957145 -2213.33738081 -2213.33738121 Force two-norm initial, final = 0.402399 0.00367138 Force max component initial, final = 0.0392624 0.000342469 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.153516 (88.8931) Neigh time (%) = 0 (0) Comm time (%) = 0.00140858 (0.815635) Outpt time (%) = 0.00111842 (0.64762) Other time (%) = 0.0166543 (9.64362) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515 2875 9.4403035e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515 Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738121 -2213.33738121 -2213.33738121 Force two-norm initial, final = 0.00367138 0.00367138 Force max component initial, final = 0.000342469 0.000342469 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00184798 (86.6034) Neigh time (%) = 0 (0) Comm time (%) = 1.33514e-05 (0.625698) Outpt time (%) = 0 (0) Other time (%) = 0.000272512 (12.7709) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187 2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361 2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319 2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 Loop time of 0.119643 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326 Loop time of 0.0548911 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.29580137 -2213.26847823 -2213.28375972 Force two-norm initial, final = 73.0431 0.766911 Force max component initial, final = 7.0471 0.106827 Final line search alpha, max atom move = 0.125 0.0133534 Iterations, force evaluations = 23 49 Pair time (%) = 0.170182 (310.036) Neigh time (%) = 0.00335884 (6.1191) Comm time (%) = 0.000928879 (1.69222) Outpt time (%) = 0.000324726 (0.591582) Other time (%) = -0.119903 (-218.439) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714 2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927 2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548 2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 Loop time of 0.118649 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766 Loop time of 0.0611351 on 1 procs for 24 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.59781896 -2213.27199291 -2213.28472251 Force two-norm initial, final = 70.0792 0.534142 Force max component initial, final = 6.75299 0.0470804 Final line search alpha, max atom move = 0.0625 0.00294253 Iterations, force evaluations = 24 56 Pair time (%) = 0.34365 (562.116) Neigh time (%) = 0.00671792 (10.9887) Comm time (%) = 0.00189829 (3.10507) Outpt time (%) = 0.000648499 (1.06076) Other time (%) = -0.29178 (-477.27) 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 = 5.34094 Mbytes Step Temp PotEng pe Press press 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654 2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021 2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413 2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 Loop time of 0.117774 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 2873 2248.4655 -2213.289 -2213.289 12047.305 -12047.305 Loop time of 0.05144 on 1 procs for 23 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2026.0434545 -2213.28086912 -2213.28897016 Force two-norm initial, final = 71.6733 0.514322 Force max component initial, final = 6.03009 0.0515269 Final line search alpha, max atom move = 0.125 0.00644086 Iterations, force evaluations = 23 45 Pair time (%) = 0.50674 (985.109) Neigh time (%) = 0.010052 (19.5411) Comm time (%) = 0.00278354 (5.41123) Outpt time (%) = 0.000971794 (1.88918) Other time (%) = -0.469107 (-911.95) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212 2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316 2880 2360.2695 -2036.9049 -2036.9049 14741.351 -14741.351 2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 Loop time of 0.118538 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447 Loop time of 0.0456779 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2035.02657724 -2213.27711898 -2213.29235697 Force two-norm initial, final = 69.864 0.559422 Force max component initial, final = 6.73888 0.0558328 Final line search alpha, max atom move = 0.125 0.0069791 Iterations, force evaluations = 21 38 Pair time (%) = 0.664897 (1455.62) Neigh time (%) = 0.013386 (29.3052) Comm time (%) = 0.00361133 (7.90607) Outpt time (%) = 0.00130892 (2.86554) Other time (%) = -0.637526 (-1395.7) 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 = 3 Dangerous builds = 0 Memory usage per processor = 5.34094 Mbytes Step Temp PotEng pe Press press 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626 2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336 2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899 2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 Loop time of 0.118081 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.02759 Mbytes Step Temp PotEng pe Press press 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459 Loop time of 0.0502939 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2038.63388289 -2213.25079848 -2213.26696081 Force two-norm initial, final = 67.626 0.410782 Force max component initial, final = 6.58942 0.0411416 Final line search alpha, max atom move = 0.0625 0.00257135 Iterations, force evaluations = 22 44 Pair time (%) = 0.82713 (1644.59) Neigh time (%) = 0.0167482 (33.3006) Comm time (%) = 0.00449753 (8.94249) Outpt time (%) = 0.00163507 (3.25104) Other time (%) = -0.799716 (-1590.09) 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: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 27.9061 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 5.83685 Mbytes Step Temp PotEng pe Press press 2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 2960 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 2970 1.5334509e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 2980 7.4876818e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 2990 4.0249596e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 3000 1.5835302e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 3010 7.5319475e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 3020 2.7406435e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 3030 1.1202953e-05 -2213.3018 -2213.3018 -3386.025 3386.025 3040 2.4958602e-05 -2213.3121 -2213.3121 -3384.155 3384.155 3050 4.1084204e-05 -2213.332 -2213.332 -3384.0447 3384.0447 3060 1.8525651e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743 3070 4.096729e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666 3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947 3090 1.0906734e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996 3100 9.2785612e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363 3110 4.9924971e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814 3117 6.1950768e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869 Loop time of 0.167822 on 1 procs for 167 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.2957145 -2213.33738375 -2213.33738388 Force two-norm initial, final = 0.402399 0.00355548 Force max component initial, final = 0.0392624 0.000471793 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 167 167 Pair time (%) = 0.147514 (87.8991) Neigh time (%) = 0 (0) Comm time (%) = 0.00139213 (0.829526) Outpt time (%) = 0.00106716 (0.635889) Other time (%) = 0.0178487 (10.6355) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869 3118 8.8536456e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869 Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.33738388 -2213.33738388 -2213.33738388 Force two-norm initial, final = 0.00355548 0.00355548 Force max component initial, final = 0.000471793 0.000471793 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0018599 (84.3899) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.692341) Outpt time (%) = 0 (0) Other time (%) = 0.000328779 (14.9178) 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 = 5.83685 Mbytes Step Temp PotEng pe Press press 2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747 2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398 2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51 2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 Loop time of 0.117953 on 1 procs for 50 steps with 511 atoms Memory usage per processor = 6.5235 Mbytes Step Temp PotEng pe Press press 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862 Loop time of 0.0463531 on 1 procs for 21 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.09050397 -2213.23406233 -2213.25337161 Force two-norm initial, final = 71.2715 0.432517 Force max component initial, final = 5.99051 0.0906367 Final line search alpha, max atom move = 0.0561718 0.00509123 Iterations, force evaluations = 21 40 Pair time (%) = 0.160791 (346.882) Neigh time (%) = 0.00268149 (5.78493) Comm time (%) = 0.000849962 (1.83367) Outpt time (%) = 0.000333786 (0.720094) Other time (%) = -0.118303 (-255.221) 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: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 27.9022 Neighbor list builds = 2 Dangerous builds = 0 Loop time of 25.5788 on 1 procs for 21 steps with 511 atoms TAD stats: NEB time (%) = 6.39925 (25.0178) Dynamics time (%) = 12.7815 (49.9691) Quench time (%) = 5.57073 (21.7788) Comm time (%) = 0 (0) Output time (%) = 0.00895023 (0.0349909) Other time (%) = 0.815659 (3.18881) 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: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 27.9022 Neighbor list builds = 280 Dangerous builds = 0