From e7eced3711eba3f7c8b6aa39fcec46ed459a85f6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 15 Feb 2016 18:16:07 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14615 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/tad/log.tad.0.1Feb14.linux.3 | 12325 ---------------------- examples/tad/log.tad.1.1Feb14.linux.3 | 7262 ------------- examples/tad/log.tad.1Feb14.linux.3 | 114 - examples/tad/log.tad.2.1Feb14.linux.3 | 7262 ------------- examples/tad/log.tad.neb.1Feb14.linux.3 | 1160 -- 5 files changed, 28123 deletions(-) delete mode 100644 examples/tad/log.tad.0.1Feb14.linux.3 delete mode 100644 examples/tad/log.tad.1.1Feb14.linux.3 delete mode 100644 examples/tad/log.tad.1Feb14.linux.3 delete mode 100644 examples/tad/log.tad.2.1Feb14.linux.3 delete mode 100644 examples/tad/log.tad.neb.1Feb14.linux.3 diff --git a/examples/tad/log.tad.0.1Feb14.linux.3 b/examples/tad/log.tad.0.1Feb14.linux.3 deleted file mode 100644 index 7618dbd4f9..0000000000 --- a/examples/tad/log.tad.0.1Feb14.linux.3 +++ /dev/null @@ -1,12325 +0,0 @@ -LAMMPS (1 Feb 2014) -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 = 2.0318 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 2.32164 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 2.23572 (96.2993) -Neigh time (%) = 0.0390761 (1.68313) -Comm time (%) = 0.00963187 (0.414874) -Outpt time (%) = 0.000867128 (0.0373499) -Other time (%) = 0.0363419 (1.56536) - -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] -# [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 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 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 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 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 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 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 neb_style fire neb_log log.neb -WARNING: Resetting reneighboring criteria during TAD (../tad.cpp:184) -Memory usage per processor = 4.28247 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 0.0570319 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 (%) = 2.29011 (4015.5) -Neigh time (%) = 0.0404181 (70.8694) -Comm time (%) = 0.0100822 (17.6783) -Outpt time (%) = 0.00100708 (1.76582) -Other time (%) = -2.28459 (-4005.81) - -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 = 2 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.12988 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 0.118441 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 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 0.0539961 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 (%) = 0.166782 (308.878) -Neigh time (%) = 0.00272202 (5.04115) -Comm time (%) = 0.000890493 (1.64918) -Outpt time (%) = 0.000459909 (0.851746) -Other time (%) = -0.116858 (-216.42) - -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 = 4.12988 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 0.118037 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 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 0.0454221 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 (%) = 0.324144 (713.626) -Neigh time (%) = 0.00610423 (13.4389) -Comm time (%) = 0.00174522 (3.84224) -Outpt time (%) = 0.000791788 (1.74318) -Other time (%) = -0.287363 (-632.651) - -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 = 4.12988 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 0.118753 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 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 0.0433619 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 (%) = 0.480195 (1107.41) -Neigh time (%) = 0.00953317 (21.9851) -Comm time (%) = 0.00255561 (5.89367) -Outpt time (%) = 0.00112486 (2.59412) -Other time (%) = -0.450047 (-1037.89) - -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: 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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1160 0.011753813 -2213.281 -2213.281 -3389.6312 3389.6312 - 1170 0.12304252 -2213.2869 -2213.2869 -3388.0956 3388.0956 - 1180 0.33223718 -2213.3086 -2213.3086 -3384.2416 3384.2416 - 1190 0.65425525 -2213.3341 -2213.3341 -3379.3138 3379.3138 - 1200 0.042619161 -2213.3364 -2213.3364 -3383.0077 3383.0077 - 1210 0.0029644852 -2213.3367 -2213.3367 -3383.3915 3383.3915 - 1220 0.0062519493 -2213.3369 -2213.3369 -3383.3278 3383.3278 - 1230 0.006508873 -2213.3372 -2213.3372 -3383.2991 3383.2991 - 1240 0.0022483562 -2213.3372 -2213.3372 -3383.4582 3383.4582 - 1250 0.0011092462 -2213.3371 -2213.3371 -3383.4671 3383.4671 - 1260 2.2730289e-05 -2213.3373 -2213.3373 -3383.3863 3383.3863 - 1270 0.00017039247 -2213.3374 -2213.3374 -3383.4005 3383.4005 - 1280 7.4239992e-07 -2213.3374 -2213.3374 -3383.3842 3383.3842 - 1290 9.0734985e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1300 4.2897874e-06 -2213.3374 -2213.3374 -3383.3952 3383.3952 - 1310 2.9630256e-05 -2213.3374 -2213.3374 -3383.3941 3383.3941 - 1320 7.3005461e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 1330 4.0385361e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 1340 2.4572757e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 1350 6.7568134e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.207191 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.28029768 -2213.33738883 -2213.33738883 - Force two-norm initial, final = 0.377272 0.000561512 - Force max component initial, final = 0.037084 3.63229e-05 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.17484 (84.386) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00161266 (0.778346) -Outpt time (%) = 0.00133467 (0.644172) -Other time (%) = 0.0294034 (14.1915) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1360 2.6226543e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1365 1.0700739e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.016247 on 1 procs for 15 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738883 -2213.33738884 -2213.33738884 - Force two-norm initial, final = 0.000561512 0.000555431 - Force max component initial, final = 3.63229e-05 3.58148e-05 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 15 15 - -Pair time (%) = 0.0139978 (86.156) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0001297 (0.798298) -Outpt time (%) = 6.60419e-05 (0.406486) -Other time (%) = 0.0020535 (12.6392) - -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 = 4.62579 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 0.118029 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0499721 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 (%) = 0.176542 (353.281) -Neigh time (%) = 0.0027318 (5.46666) -Comm time (%) = 0.00100565 (2.01242) -Outpt time (%) = 0.000395298 (0.791038) -Other time (%) = -0.130702 (-261.551) - -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 = 4.62579 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 0.117202 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0500319 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 (%) = 0.339039 (677.645) -Neigh time (%) = 0.00478482 (9.56354) -Comm time (%) = 0.00185061 (3.69885) -Outpt time (%) = 0.000720263 (1.43961) -Other time (%) = -0.296362 (-592.347) - -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 = 4.62579 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 0.120166 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0591319 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 (%) = 0.511763 (865.46) -Neigh time (%) = 0.00830078 (14.0377) -Comm time (%) = 0.00282788 (4.78233) -Outpt time (%) = 0.0011034 (1.866) -Other time (%) = -0.464863 (-786.147) - -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 = 4.62579 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 0.121557 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0575321 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 (%) = 0.684315 (1189.45) -Neigh time (%) = 0.0118139 (20.5344) -Comm time (%) = 0.00383329 (6.66288) -Outpt time (%) = 0.00143623 (2.4964) -Other time (%) = -0.643866 (-1119.14) - -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 = 4.62579 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 0.120219 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.045146 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 (%) = 0.843501 (1868.39) -Neigh time (%) = 0.01527 (33.8236) -Comm time (%) = 0.00471044 (10.4338) -Outpt time (%) = 0.00176954 (3.9196) -Other time (%) = -0.820105 (-1816.56) - -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 = 4.62579 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 0.121606 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0633309 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 (%) = 1.02111 (1612.33) -Neigh time (%) = 0.0194538 (30.7177) -Comm time (%) = 0.00571895 (9.03026) -Outpt time (%) = 0.00209737 (3.31176) -Other time (%) = -0.985045 (-1555.39) - -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: 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 = 4.62579 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 0.122073 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0559292 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 (%) = 1.19339 (2133.75) -Neigh time (%) = 0.0223036 (39.8783) -Comm time (%) = 0.00663447 (11.8623) -Outpt time (%) = 0.00242853 (4.34215) -Other time (%) = -1.16882 (-2089.83) - -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 = 4.62579 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 0.121581 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 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 0.0424328 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 (%) = 1.35132 (3184.62) -Neigh time (%) = 0.0257266 (60.629) -Comm time (%) = 0.00748396 (17.6372) -Outpt time (%) = 0.00275826 (6.50031) -Other time (%) = -1.34486 (-3169.39) - -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: 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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1560 0.011225085 -2213.281 -2213.281 -3389.6356 3389.6356 - 1570 0.11088024 -2213.2864 -2213.2864 -3388.2518 3388.2518 - 1580 0.40351965 -2213.3093 -2213.3093 -3383.6926 3383.6926 - 1590 0.17049257 -2213.3345 -2213.3345 -3382.4277 3382.4277 - 1600 0.00024052555 -2213.3351 -2213.3351 -3383.6419 3383.6419 - 1610 0.0061014702 -2213.3355 -2213.3355 -3383.5156 3383.5156 - 1620 0.020044985 -2213.3366 -2213.3366 -3383.296 3383.296 - 1630 0.00022767171 -2213.3367 -2213.3367 -3383.4963 3383.4963 - 1640 0.0019212049 -2213.3369 -2213.3369 -3383.3948 3383.3948 - 1650 0.00022233214 -2213.3372 -2213.3372 -3383.3675 3383.3675 - 1660 0.00015606896 -2213.3372 -2213.3372 -3383.4207 3383.4207 - 1670 0.0012594108 -2213.3373 -2213.3373 -3383.4149 3383.4149 - 1680 0.00085178648 -2213.3374 -2213.3374 -3383.4023 3383.4023 -Loop time of 0.131218 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33735983 -2213.33737319 - Force two-norm initial, final = 0.377272 0.00817605 - Force max component initial, final = 0.037084 0.000666828 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.116199 (88.5542) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118136 (0.900307) -Outpt time (%) = 0.000808954 (0.616497) -Other time (%) = 0.0130286 (9.92899) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1680 0 -2213.3374 -2213.3374 -3383.4081 3383.4081 - 1681 4.3584847e-08 -2213.3374 -2213.3374 -3383.4081 3383.4081 -Loop time of 0.0021472 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737319 -2213.33737319 -2213.33737319 - Force two-norm initial, final = 0.00817605 0.00817605 - Force max component initial, final = 0.000666828 0.000666828 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185323 (86.3091) -Neigh time (%) = 0 (0) -Comm time (%) = 1.7643e-05 (0.821674) -Outpt time (%) = 0 (0) -Other time (%) = 0.000276327 (12.8692) - -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 = 5.1217 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 0.120472 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.047574 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 (%) = 0.163068 (342.766) -Neigh time (%) = 0.00408411 (8.58474) -Comm time (%) = 0.000888586 (1.8678) -Outpt time (%) = 0.000332117 (0.698106) -Other time (%) = -0.120798 (-253.917) - -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 = 5.1217 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 0.120112 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0483291 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 (%) = 0.324618 (671.682) -Neigh time (%) = 0.00816536 (16.8953) -Comm time (%) = 0.00180674 (3.7384) -Outpt time (%) = 0.00066781 (1.3818) -Other time (%) = -0.286929 (-593.697) - -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 = 5.1217 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 0.119516 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0733671 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 (%) = 0.510692 (696.078) -Neigh time (%) = 0.0116563 (15.8876) -Comm time (%) = 0.00290775 (3.96329) -Outpt time (%) = 0.000997543 (1.35966) -Other time (%) = -0.452887 (-617.288) - -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 = 5.1217 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 0.122304 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0490618 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 (%) = 0.675791 (1377.43) -Neigh time (%) = 0.0150752 (30.727) -Comm time (%) = 0.00383496 (7.8166) -Outpt time (%) = 0.00137639 (2.80542) -Other time (%) = -0.647016 (-1318.78) - -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 = 5.1217 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 0.120873 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0535469 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 (%) = 0.843852 (1575.91) -Neigh time (%) = 0.0185926 (34.7221) -Comm time (%) = 0.00474501 (8.8614) -Outpt time (%) = 0.00171041 (3.19424) -Other time (%) = -0.815353 (-1522.69) - -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 = 5.1217 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 0.120122 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.060416 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 (%) = 1.01867 (1686.09) -Neigh time (%) = 0.0213628 (35.3595) -Comm time (%) = 0.00570941 (9.45016) -Outpt time (%) = 0.00204349 (3.38236) -Other time (%) = -0.98737 (-1634.29) - -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 = 5.1217 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 0.120324 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0465879 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 (%) = 1.17947 (2531.72) -Neigh time (%) = 0.02476 (53.1468) -Comm time (%) = 0.00655675 (14.0739) -Outpt time (%) = 0.00237346 (5.09457) -Other time (%) = -1.16658 (-2504.03) - -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 = 3 -Dangerous builds = 0 -Memory usage per processor = 5.1217 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 0.120124 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 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 0.0572221 on 1 procs for 25 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.89138161 -2210.30231606 -2210.32008703 - 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 (%) = 1.34973 (2358.75) -Neigh time (%) = 0.028903 (50.5102) -Comm time (%) = 0.00754857 (13.1917) -Outpt time (%) = 0.00270343 (4.72445) -Other time (%) = -1.33166 (-2327.18) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 1960 0.011654751 -2213.281 -2213.281 -3389.632 3389.632 - 1970 0.12716324 -2213.2869 -2213.2869 -3388.0686 3388.0686 - 1980 0.012767737 -2213.2941 -2213.2941 -3388.0209 3388.0209 - 1990 0.00033351225 -2213.302 -2213.302 -3387.3691 3387.3691 - 2000 0.071924562 -2213.3053 -2213.3053 -3386.4054 3386.4054 - 2010 0.0019341187 -2213.3196 -2213.3196 -3385.3741 3385.3741 - 2020 0.08065017 -2213.325 -2213.325 -3384.1445 3384.1445 - 2030 8.3144911e-05 -2213.3285 -2213.3285 -3384.3429 3384.3429 - 2040 0.015324006 -2213.3293 -2213.3293 -3384.1629 3384.1629 - 2050 0.072802427 -2213.3342 -2213.3342 -3383.1997 3383.1997 - 2060 0.00014424978 -2213.3371 -2213.3371 -3383.3067 3383.3067 - 2070 9.3608387e-05 -2213.3372 -2213.3372 -3383.4289 3383.4289 - 2080 7.2375298e-06 -2213.3373 -2213.3373 -3383.4044 3383.4044 - 2090 0.0001880095 -2213.3373 -2213.3373 -3383.4069 3383.4069 - 2100 0.00085004445 -2213.3373 -2213.3373 -3383.3885 3383.3885 - 2110 3.8329648e-06 -2213.3373 -2213.3373 -3383.4006 3383.4006 - 2120 0.00010525328 -2213.3374 -2213.3374 -3383.3965 3383.3965 - 2130 0.00041636474 -2213.3374 -2213.3374 -3383.3896 3383.3896 - 2134 6.4460006e-06 -2213.3374 -2213.3374 -3383.3961 3383.3961 -Loop time of 0.186847 on 1 procs for 184 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33738387 -2213.33738402 - Force two-norm initial, final = 0.377272 0.00247928 - Force max component initial, final = 0.037084 0.000167935 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 184 184 - -Pair time (%) = 0.166816 (89.2793) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00172901 (0.925362) -Outpt time (%) = 0.00122881 (0.657655) -Other time (%) = 0.0170734 (9.13763) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2134 0 -2213.3374 -2213.3374 -3383.3961 3383.3961 - 2135 4.0077351e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961 -Loop time of 0.00218892 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738402 -2213.33738402 -2213.33738402 - Force two-norm initial, final = 0.00247928 0.00247928 - Force max component initial, final = 0.000167935 0.000167935 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193501 (88.4) -Neigh time (%) = 0 (0) -Comm time (%) = 1.54972e-05 (0.707984) -Outpt time (%) = 0 (0) -Other time (%) = 0.000238419 (10.8921) - -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 = 5.61761 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 0.124035 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0621419 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.12839513 -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 (%) = 0.182332 (293.412) -Neigh time (%) = 0.0027349 (4.40106) -Comm time (%) = 0.00102282 (1.64594) -Outpt time (%) = 0.000335932 (0.540588) -Other time (%) = -0.124283 (-199.999) - -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 = 5.61761 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 0.123366 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0520971 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.87495582 -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 (%) = 0.352005 (675.67) -Neigh time (%) = 0.0056119 (10.772) -Comm time (%) = 0.00203657 (3.90919) -Outpt time (%) = 0.000671148 (1.28826) -Other time (%) = -0.308227 (-591.64) - -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 = 5.61761 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 0.123195 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.053688 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 (%) = 0.522332 (972.902) -Neigh time (%) = 0.00926661 (17.2601) -Comm time (%) = 0.00301218 (5.61052) -Outpt time (%) = 0.00100112 (1.8647) -Other time (%) = -0.481924 (-897.637) - -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 = 5.61761 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 0.123061 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0576921 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 (%) = 0.697081 (1208.28) -Neigh time (%) = 0.0122397 (21.2156) -Comm time (%) = 0.00393391 (6.8188) -Outpt time (%) = 0.00140429 (2.43411) -Other time (%) = -0.656967 (-1138.75) - -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 = 5.61761 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 0.122464 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0542099 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 (%) = 0.867225 (1599.75) -Neigh time (%) = 0.0158129 (29.1697) -Comm time (%) = 0.00489664 (9.03273) -Outpt time (%) = 0.00178838 (3.29898) -Other time (%) = -0.835513 (-1541.25) - -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 = 5.61761 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 0.120939 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0608411 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.44077479 -2213.29969083 -2213.30965359 - Force two-norm initial, final = 68.1189 0.54441 - Force max component initial, final = 6.02231 0.0685962 - Final line search alpha, max atom move = 0.0411842 0.00282508 - Iterations, force evaluations = 24 53 - -Pair time (%) = 1.04248 (1713.45) -Neigh time (%) = 0.019284 (31.6957) -Comm time (%) = 0.00590277 (9.70194) -Outpt time (%) = 0.00211835 (3.48177) -Other time (%) = -1.00894 (-1658.33) - -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 = 5.61761 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 0.121195 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0467689 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 (%) = 1.20483 (2576.14) -Neigh time (%) = 0.0221701 (47.4034) -Comm time (%) = 0.00675845 (14.4507) -Outpt time (%) = 0.00245047 (5.23952) -Other time (%) = -1.18944 (-2543.24) - -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: 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 = 5.61761 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 0.119543 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 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 0.0565991 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.94246229 -2213.30179504 -2213.32344578 - Force two-norm initial, final = 70.9346 0.528632 - Force max component initial, final = 5.77336 0.0645645 - Final line search alpha, max atom move = 0.0836099 0.00539824 - Iterations, force evaluations = 24 49 - -Pair time (%) = 1.3753 (2429.89) -Neigh time (%) = 0.0249419 (44.0677) -Comm time (%) = 0.00770307 (13.6099) -Outpt time (%) = 0.00277948 (4.91082) -Other time (%) = -1.35412 (-2392.48) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 2360 0.011258176 -2213.281 -2213.281 -3389.6354 3389.6354 - 2370 0.12120149 -2213.2865 -2213.2865 -3388.1637 3388.1637 - 2380 0.38292795 -2213.3094 -2213.3094 -3383.8214 3383.8214 - 2390 0.00025746149 -2213.3247 -2213.3247 -3384.5423 3384.5423 - 2400 0.031632852 -2213.3265 -2213.3265 -3384.2485 3384.2485 - 2410 0.11170186 -2213.3336 -2213.3336 -3382.9476 3382.9476 - 2420 0.0024446708 -2213.3343 -2213.3343 -3383.7436 3383.7436 - 2430 0.01731123 -2213.3353 -2213.3353 -3383.5272 3383.5272 - 2440 0.0031648813 -2213.3364 -2213.3364 -3383.48 3383.48 - 2450 0.0018420515 -2213.3365 -2213.3365 -3383.4393 3383.4393 - 2460 0.007361297 -2213.3369 -2213.3369 -3383.4329 3383.4329 - 2470 0.00014136844 -2213.3371 -2213.3371 -3383.4739 3383.4739 - 2480 0.00089641702 -2213.3372 -2213.3372 -3383.3753 3383.3753 - 2490 0.00032120119 -2213.3372 -2213.3372 -3383.3984 3383.3984 - 2500 0.0015812701 -2213.3373 -2213.3373 -3383.4113 3383.4113 - 2505 0.00022813831 -2213.3373 -2213.3373 -3383.4004 3383.4004 -Loop time of 0.1545 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33732844 -2213.33733101 - Force two-norm initial, final = 0.377272 0.00827545 - Force max component initial, final = 0.037084 0.000648903 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.137591 (89.0556) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127792 (0.827135) -Outpt time (%) = 0.000998497 (0.646276) -Other time (%) = 0.0146327 (9.471) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2505 0 -2213.3373 -2213.3373 -3383.402 3383.402 - 2506 4.465108e-08 -2213.3373 -2213.3373 -3383.402 3383.402 -Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733101 -2213.33733101 -2213.33733101 - Force two-norm initial, final = 0.00827545 0.00827545 - Force max component initial, final = 0.000648903 0.000648903 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00187802 (87.5514) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.800267) -Outpt time (%) = 0 (0) -Other time (%) = 0.000249863 (11.6483) - -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 = 6.11352 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 0.121479 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0463002 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.9123188 -2213.20523845 -2213.22137128 - 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 (%) = 0.163441 (353.004) -Neigh time (%) = 0.00349379 (7.54595) -Comm time (%) = 0.00085187 (1.83988) -Outpt time (%) = 0.000381231 (0.823391) -Other time (%) = -0.121868 (-263.213) - -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: 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 = 6.11352 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 0.121124 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0534401 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 (%) = 0.331525 (620.367) -Neigh time (%) = 0.00705266 (13.1973) -Comm time (%) = 0.0018146 (3.39558) -Outpt time (%) = 0.000710487 (1.3295) -Other time (%) = -0.287662 (-538.289) - -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 = 6.11352 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 0.122926 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0563269 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.16465785 -2213.25972632 -2213.27515935 - Force two-norm initial, final = 70.4487 0.521155 - Force max component initial, final = 6.32576 0.0610667 - Final line search alpha, max atom move = 0.0535502 0.00327013 - Iterations, force evaluations = 24 46 - -Pair time (%) = 0.504399 (895.485) -Neigh time (%) = 0.0105507 (18.7313) -Comm time (%) = 0.0027287 (4.8444) -Outpt time (%) = 0.00104356 (1.85268) -Other time (%) = -0.462395 (-820.913) - -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 = 6.11352 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 0.123909 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0632029 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 (%) = 0.685738 (1084.98) -Neigh time (%) = 0.0133567 (21.133) -Comm time (%) = 0.0036819 (5.82552) -Outpt time (%) = 0.00138068 (2.18452) -Other time (%) = -0.640954 (-1014.12) - -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 = 6.11352 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 0.123591 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0619729 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 (%) = 0.864785 (1395.43) -Neigh time (%) = 0.0167978 (27.1051) -Comm time (%) = 0.00467086 (7.53694) -Outpt time (%) = 0.00171924 (2.77418) -Other time (%) = -0.826 (-1332.84) - -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 = 6.11352 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 0.121567 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0567789 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2015.61862595 -2213.30411306 -2213.31710833 - 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 0.00345637 - Iterations, force evaluations = 23 47 - -Pair time (%) = 1.03603 (1824.67) -Neigh time (%) = 0.0209839 (36.9573) -Comm time (%) = 0.00562 (9.89805) -Outpt time (%) = 0.0020504 (3.6112) -Other time (%) = -1.0079 (-1775.14) - -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 = 6.11352 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 0.121184 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0536439 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.79560195 -2213.23469405 -2213.255742 - Force two-norm initial, final = 69.9402 0.489314 - Force max component initial, final = 7.23275 0.0613981 - Final line search alpha, max atom move = 0.110569 0.00678872 - Iterations, force evaluations = 23 47 - -Pair time (%) = 1.20522 (2246.69) -Neigh time (%) = 0.0237997 (44.366) -Comm time (%) = 0.0065155 (12.1458) -Outpt time (%) = 0.00238347 (4.44313) -Other time (%) = -1.18427 (-2207.65) - -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: 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 = 6.11352 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 0.118187 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.047591 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.63923407 -2213.27737528 -2213.2920533 - Force two-norm initial, final = 67.8626 0.537821 - Force max component initial, final = 5.9159 0.0716172 - Final line search alpha, max atom move = 0.0625 0.00447608 - Iterations, force evaluations = 24 39 - -Pair time (%) = 1.36418 (2866.47) -Neigh time (%) = 0.0278735 (58.5689) -Comm time (%) = 0.00738907 (15.5262) -Outpt time (%) = 0.00271058 (5.69558) -Other time (%) = -1.35457 (-2846.26) - -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 = 6.11352 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 0.122947 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 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 0.0516119 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2030.94467388 -2210.26025243 -2210.27913224 - Force two-norm initial, final = 66.6779 0.825084 - 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 (%) = 1.53313 (2970.49) -Neigh time (%) = 0.0306935 (59.4699) -Comm time (%) = 0.00822783 (15.9417) -Outpt time (%) = 0.00313354 (6.07134) -Other time (%) = -1.52357 (-2951.97) - -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: 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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 - 2810 0.011752955 -2213.281 -2213.281 -3389.6312 3389.6312 - 2820 0.12867384 -2213.287 -2213.287 -3388.0447 3388.0447 - 2830 0.012854471 -2213.2942 -2213.2942 -3388.0137 3388.0137 - 2840 0.1890294 -2213.3039 -2213.3039 -3385.8374 3385.8374 - 2850 0.023248512 -2213.3152 -2213.3152 -3385.6114 3385.6114 - 2860 0.0033638006 -2213.3222 -2213.3222 -3385.0562 3385.0562 - 2870 0.076301048 -2213.3271 -2213.3271 -3383.9559 3383.9559 - 2880 5.7913426e-05 -2213.3321 -2213.3321 -3383.9319 3383.9319 - 2890 0.0099233616 -2213.3327 -2213.3327 -3383.8458 3383.8458 - 2900 7.892685e-05 -2213.3354 -2213.3354 -3383.6298 3383.6298 - 2910 0.00095222479 -2213.3355 -2213.3355 -3383.5935 3383.5935 - 2920 0.011234532 -2213.3361 -2213.3361 -3383.4508 3383.4508 - 2930 1.8292775e-05 -2213.3374 -2213.3374 -3383.405 3383.405 - 2940 6.8471592e-05 -2213.3374 -2213.3374 -3383.3974 3383.3974 - 2950 4.8313723e-06 -2213.3374 -2213.3374 -3383.3958 3383.3958 - 2956 5.1380568e-05 -2213.3374 -2213.3374 -3383.3949 3383.3949 -Loop time of 0.158586 on 1 procs for 156 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28029768 -2213.33737471 -2213.33737545 - Force two-norm initial, final = 0.377272 0.00399762 - Force max component initial, final = 0.037084 0.000252683 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 156 156 - -Pair time (%) = 0.140926 (88.8643) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00139141 (0.877386) -Outpt time (%) = 0.00109601 (0.691114) -Other time (%) = 0.0151722 (9.5672) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2956 0 -2213.3374 -2213.3374 -3383.3952 3383.3952 - 2957 1.0419608e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 -Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737545 -2213.33737545 -2213.33737545 - Force two-norm initial, final = 0.00399762 0.00399762 - Force max component initial, final = 0.000252683 0.000252683 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00195622 (90.274) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.781164) -Outpt time (%) = 0 (0) -Other time (%) = 0.000193834 (8.94488) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 -Memory usage per processor = 4.12988 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 0.122563 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 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 0.0503118 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 (%) = 0.168508 (334.927) -Neigh time (%) = 0.00350666 (6.96986) -Comm time (%) = 0.000902653 (1.79412) -Outpt time (%) = 0.000331879 (0.659644) -Other time (%) = -0.122937 (-244.351) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1610 0.017426182 -2213.2378 -2213.2378 -3395.5098 3395.5098 - 1620 0.16800643 -2213.2466 -2213.2466 -3389.7197 3389.7197 - 1630 0.76594812 -2213.2881 -2213.2881 -3385.6983 3385.6983 - 1640 0.047652996 -2213.3224 -2213.3224 -3375.685 3375.685 - 1650 0.09050485 -2213.3341 -2213.3341 -3381.9801 3381.9801 - 1660 0.016542622 -2213.3351 -2213.3351 -3383.9133 3383.9133 - 1670 0.00041862427 -2213.3362 -2213.3362 -3382.7124 3382.7124 - 1680 0.0002621982 -2213.3366 -2213.3366 -3383.8921 3383.8921 - 1690 0.0026675758 -2213.3368 -2213.3368 -3383.4987 3383.4987 - 1700 0.0086263547 -2213.3372 -2213.3372 -3382.9647 3382.9647 - 1710 7.7524358e-05 -2213.3373 -2213.3373 -3383.3464 3383.3464 - 1719 0.00042646662 -2213.3374 -2213.3374 -3383.3525 3383.3525 -Loop time of 0.119255 on 1 procs for 119 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33735752 -2213.33736259 - Force two-norm initial, final = 0.469509 0.00815464 - Force max component initial, final = 0.0569166 0.00143622 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 119 119 - -Pair time (%) = 0.108843 (91.269) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000975847 (0.818286) -Outpt time (%) = 0.000762224 (0.639155) -Other time (%) = 0.00867414 (7.27361) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1719 0 -2213.3374 -2213.3374 -3383.3554 3383.3554 - 1720 4.3356872e-08 -2213.3374 -2213.3374 -3383.3554 3383.3554 - 1730 6.8917733e-06 -2213.3374 -2213.3374 -3383.3557 3383.3557 - 1740 6.2656409e-05 -2213.3374 -2213.3374 -3383.3591 3383.3591 - 1750 0.0002601876 -2213.3374 -2213.3374 -3383.3817 3383.3817 - 1760 8.9114373e-06 -2213.3374 -2213.3374 -3383.4012 3383.4012 - 1770 3.3146225e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951 - 1780 5.5896718e-06 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 1790 2.0648933e-07 -2213.3374 -2213.3374 -3383.3938 3383.3938 - 1800 1.0238943e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 1810 3.5345958e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1820 2.275962e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 1830 3.1709755e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1840 3.0546117e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1850 1.3722752e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1860 3.39666e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1870 2.8351826e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1880 1.0673354e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1890 1.2525459e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1900 5.1453158e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1910 1.7331577e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1919 4.1246601e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.200055 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33736259 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.00815464 2.09587e-06 - Force max component initial, final = 0.00143622 3.05201e-07 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.181034 (90.492) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00173712 (0.868321) -Outpt time (%) = 0.00183821 (0.918851) -Other time (%) = 0.0154459 (7.72086) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1610 2395.4954 -2027.8284 -2027.8284 15318.247 -15318.247 - 1620 2410.4867 -2029.0822 -2029.0822 14916.579 -14916.579 - 1630 2410.4073 -2029.2896 -2029.2896 13799.243 -13799.243 - 1640 2373.75 -2027.0391 -2027.0391 13445.864 -13445.864 - 1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354 -Loop time of 0.123259 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354 - 1674 2367.6754 -2213.3239 -2213.3239 12875.176 -12875.176 -Loop time of 0.058691 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.73378442 -2213.31685126 -2213.32390268 - Force two-norm initial, final = 69.2699 0.312392 - Force max component initial, final = 7.14375 0.0388694 - Final line search alpha, max atom move = 0.0625 0.00242934 - Iterations, force evaluations = 24 51 - -Pair time (%) = 0.356254 (606.998) -Neigh time (%) = 0.00358009 (6.0999) -Comm time (%) = 0.00278473 (4.74473) -Outpt time (%) = 0.00217795 (3.71088) -Other time (%) = -0.306105 (-521.554) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1660 0.017579385 -2213.2378 -2213.2378 -3395.5071 3395.5071 - 1670 0.19482795 -2213.2471 -2213.2471 -3389.4162 3389.4162 - 1680 0.69832112 -2213.2877 -2213.2877 -3386.3414 3386.3414 - 1690 0.16154817 -2213.3315 -2213.3315 -3384.9244 3384.9244 - 1700 0.00031080909 -2213.3326 -2213.3326 -3385.0201 3385.0201 - 1710 0.011142265 -2213.3333 -2213.3333 -3383.5239 3383.5239 - 1720 0.041858022 -2213.3357 -2213.3357 -3383.9188 3383.9188 - 1730 0.00023137984 -2213.3361 -2213.3361 -3383.6934 3383.6934 - 1740 0.003876943 -2213.3364 -2213.3364 -3383.4433 3383.4433 - 1750 0.015377605 -2213.3372 -2213.3372 -3383.5322 3383.5322 - 1760 0.0003115106 -2213.3373 -2213.3373 -3383.3849 3383.3849 - 1770 6.5205208e-05 -2213.3373 -2213.3373 -3383.4026 3383.4026 - 1778 0.00037299995 -2213.3373 -2213.3373 -3383.3843 3383.3843 -Loop time of 0.129141 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33730558 -2213.33730989 - Force two-norm initial, final = 0.469509 0.00995142 - Force max component initial, final = 0.0569166 0.000844235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.115477 (89.4193) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103378 (0.800507) -Outpt time (%) = 0.000802755 (0.621611) -Other time (%) = 0.0118275 (9.15856) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1778 0 -2213.3373 -2213.3373 -3383.3868 3383.3868 - 1779 6.4568239e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868 -Loop time of 0.00214696 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33730989 -2213.33730989 -2213.33730989 - Force two-norm initial, final = 0.00995142 0.00995142 - Force max component initial, final = 0.000844235 0.000844235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018611 (86.6852) -Neigh time (%) = 0 (0) -Comm time (%) = 1.40667e-05 (0.655192) -Outpt time (%) = 0 (0) -Other time (%) = 0.000271797 (12.6596) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1660 2399.0215 -2027.7867 -2027.7867 15349.838 -15349.838 - 1670 2414.985 -2028.8963 -2028.8963 14973.949 -14973.949 - 1680 2415.598 -2028.9999 -2028.9999 13861.855 -13861.855 - 1690 2379.4271 -2026.6832 -2026.6832 13499.579 -13499.579 - 1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895 -Loop time of 0.120809 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895 - 1720 2372.6321 -2213.2886 -2213.2886 12900.497 -12900.497 -Loop time of 0.042541 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.27016518 -2213.27096503 -2213.28864614 - Force two-norm initial, final = 69.3408 0.451586 - Force max component initial, final = 7.15351 0.0517507 - Final line search alpha, max atom move = 0.0625 0.00323442 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.159159 (374.13) -Neigh time (%) = 0.00341058 (8.01715) -Comm time (%) = 0.00083971 (1.97388) -Outpt time (%) = 0.000335217 (0.787984) -Other time (%) = -0.121203 (-284.909) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1710 0.017534899 -2213.2378 -2213.2378 -3395.5079 3395.5079 - 1720 0.18336973 -2213.2469 -2213.2469 -3389.5366 3389.5366 - 1730 0.73992867 -2213.2879 -2213.2879 -3385.919 3385.919 - 1740 0.17466594 -2213.3321 -2213.3321 -3385.1182 3385.1182 - 1750 0.00029942149 -2213.3332 -2213.3332 -3385.0593 3385.0593 - 1760 0.0099421148 -2213.3338 -2213.3338 -3383.4837 3383.4837 - 1770 0.042687942 -2213.3361 -2213.3361 -3383.5216 3383.5216 - 1780 0.00021064565 -2213.3364 -2213.3364 -3383.711 3383.711 - 1790 0.0031498677 -2213.3366 -2213.3366 -3383.3792 3383.3792 - 1800 0.012247264 -2213.3372 -2213.3372 -3383.6157 3383.6157 - 1810 0.00032716353 -2213.3373 -2213.3373 -3383.3781 3383.3781 - 1820 9.4622521e-05 -2213.3373 -2213.3373 -3383.4156 3383.4156 - 1829 0.00038279183 -2213.3373 -2213.3373 -3383.3823 3383.3823 -Loop time of 0.132431 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33732693 -2213.33733115 - Force two-norm initial, final = 0.469509 0.00843394 - Force max component initial, final = 0.0569166 0.000799579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.11781 (88.9597) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104952 (0.792502) -Outpt time (%) = 0.000808716 (0.610669) -Other time (%) = 0.0127625 (9.63713) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1829 0 -2213.3373 -2213.3373 -3383.3849 3383.3849 - 1830 4.6377813e-08 -2213.3373 -2213.3373 -3383.3849 3383.3849 -Loop time of 0.00229216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733115 -2213.33733115 -2213.33733115 - Force two-norm initial, final = 0.00843394 0.00843394 - Force max component initial, final = 0.000799579 0.000799579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00205302 (89.5673) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.686499) -Outpt time (%) = 0 (0) -Other time (%) = 0.000223398 (9.7462) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 - 1610 2288.1726 -2021.8028 -2021.8028 16400.991 -16400.991 - 1620 2434.8559 -2031.3584 -2031.3584 16028.052 -16028.052 - 1630 2456.8598 -2032.6971 -2032.6971 16847.851 -16847.851 - 1640 2408.0776 -2029.4432 -2029.4432 16811.757 -16811.757 - 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 -Loop time of 0.123472 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 - 1671 2397.4322 -2213.2904 -2213.2904 13081.727 -13081.727 -Loop time of 0.0548892 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.72013166 -2213.27480133 -2213.29035342 - Force two-norm initial, final = 70.9326 0.613581 - Force max component initial, final = 7.23444 0.0647895 - Final line search alpha, max atom move = 0.0625 0.00404934 - Iterations, force evaluations = 21 45 - -Pair time (%) = 0.173838 (316.708) -Neigh time (%) = 0.00356555 (6.4959) -Comm time (%) = 0.00101614 (1.85126) -Outpt time (%) = 0.000338078 (0.615927) -Other time (%) = -0.123869 (-225.671) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1660 0.025119427 -2213.302 -2213.302 -3388.051 3388.051 - 1670 0.20355355 -2213.3119 -2213.3119 -3385.069 3385.069 - 1680 0.2607777 -2213.3248 -2213.3248 -3382.6764 3382.6764 - 1690 0.097181704 -2213.3314 -2213.3314 -3382.9231 3382.9231 - 1700 0.023165639 -2213.3326 -2213.3326 -3383.6877 3383.6877 - 1710 0.0070311081 -2213.333 -2213.333 -3383.6364 3383.6364 - 1720 0.033719157 -2213.335 -2213.335 -3383.5357 3383.5357 - 1730 3.0168218e-05 -2213.3362 -2213.3362 -3383.7095 3383.7095 - 1740 0.0029692732 -2213.3364 -2213.3364 -3383.4009 3383.4009 - 1750 0.010102397 -2213.337 -2213.337 -3383.0509 3383.0509 - 1760 0.00037736991 -2213.3371 -2213.3371 -3383.48 3383.48 - 1770 0.001722523 -2213.3372 -2213.3372 -3383.399 3383.399 - 1780 0.00040115344 -2213.3372 -2213.3372 -3383.3441 3383.3441 - 1790 0.00020878072 -2213.3373 -2213.3373 -3383.4175 3383.4175 - 1800 1.6242801e-05 -2213.3373 -2213.3373 -3383.4652 3383.4652 - 1810 1.8351244e-05 -2213.3373 -2213.3373 -3383.3898 3383.3898 - 1820 0.00018925261 -2213.3373 -2213.3373 -3383.4088 3383.4088 - 1822 0.0002932807 -2213.3373 -2213.3373 -3383.3983 3383.3983 -Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33733167 -2213.33733505 - Force two-norm initial, final = 0.56712 0.00796783 - Force max component initial, final = 0.0597908 0.000482026 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 172 172 - -Pair time (%) = 0.157601 (90.1618) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00145674 (0.833383) -Outpt time (%) = 0.00113654 (0.650203) -Other time (%) = 0.0146036 (8.35457) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1822 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 - 1823 4.1393236e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 -Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733505 -2213.33733505 -2213.33733505 - Force two-norm initial, final = 0.00796783 0.00796783 - Force max component initial, final = 0.000482026 0.000482026 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00196195 (88.8949) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.734579) -Outpt time (%) = 0 (0) -Other time (%) = 0.000228882 (10.3705) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1660 2399.9675 -2027.7756 -2027.7756 15358.286 -15358.286 - 1670 2416.2601 -2028.8461 -2028.8461 14989.876 -14989.876 - 1680 2417.1559 -2028.9183 -2028.9183 13880.357 -13880.357 - 1690 2381.2028 -2026.5778 -2026.5778 13516.917 -13516.917 - 1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592 -Loop time of 0.121953 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592 - 1720 2374.304 -2213.2885 -2213.2885 12913.252 -12913.252 -Loop time of 0.042872 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.12933444 -2213.26813047 -2213.28850602 - Force two-norm initial, final = 69.3636 0.461338 - Force max component initial, final = 7.15659 0.0845326 - Final line search alpha, max atom move = 0.0525704 0.00444391 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.160668 (374.763) -Neigh time (%) = 0.0034616 (8.07428) -Comm time (%) = 0.000838041 (1.95475) -Outpt time (%) = 0.000339746 (0.792468) -Other time (%) = -0.122436 (-285.584) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1710 0.025071096 -2213.302 -2213.302 -3388.0514 3388.0514 - 1720 0.19540236 -2213.3118 -2213.3118 -3385.1477 3385.1477 - 1730 0.26986034 -2213.325 -2213.325 -3382.697 3382.697 - 1740 0.097908491 -2213.3315 -2213.3315 -3383.0484 3383.0484 - 1750 0.02251879 -2213.3327 -2213.3327 -3383.6472 3383.6472 - 1760 0.0022851739 -2213.3347 -2213.3347 -3383.406 3383.406 - 1770 0.00081254188 -2213.335 -2213.335 -3383.6913 3383.6913 - 1780 0.0081177932 -2213.3355 -2213.3355 -3383.472 3383.472 - 1790 0.028544885 -2213.337 -2213.337 -3383.6149 3383.6149 - 1800 0.001155484 -2213.3372 -2213.3372 -3383.3888 3383.3888 - 1810 0.00015606803 -2213.3372 -2213.3372 -3383.4263 3383.4263 - 1820 0.00091298624 -2213.3373 -2213.3373 -3383.4254 3383.4254 - 1830 0.00064885957 -2213.3374 -2213.3374 -3383.4686 3383.4686 - 1838 0.00034416477 -2213.3374 -2213.3374 -3383.3865 3383.3865 -Loop time of 0.13926 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737577 -2213.33737738 - Force two-norm initial, final = 0.56712 0.00440624 - Force max component initial, final = 0.0597908 0.0003367 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.124874 (89.6696) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0011251 (0.807911) -Outpt time (%) = 0.00086832 (0.623524) -Other time (%) = 0.0123928 (8.89901) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1838 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 - 1839 1.2658601e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 -Loop time of 0.00230789 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737738 -2213.33737738 -2213.33737738 - Force two-norm initial, final = 0.00440624 0.00440624 - Force max component initial, final = 0.0003367 0.0003367 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00191069 (82.7893) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.733471) -Outpt time (%) = 0 (0) -Other time (%) = 0.000380278 (16.4773) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1710 2399.896 -2027.7764 -2027.7764 15357.653 -15357.653 - 1720 2416.1542 -2028.85 -2028.85 14988.598 -14988.598 - 1730 2417.0105 -2028.925 -2028.925 13878.685 -13878.685 - 1740 2381.0051 -2026.5875 -2026.5875 13514.949 -13514.949 - 1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122 -Loop time of 0.121152 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122 - 1770 2374.069 -2213.2882 -2213.2882 12910.695 -12910.695 -Loop time of 0.0425961 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.14395868 -2213.26805179 -2213.28822947 - Force two-norm initial, final = 69.3609 0.453321 - Force max component initial, final = 7.15623 0.0773247 - Final line search alpha, max atom move = 0.0539685 0.0041731 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.159403 (374.22) -Neigh time (%) = 0.00346589 (8.13664) -Comm time (%) = 0.000887394 (2.08328) -Outpt time (%) = 0.000332117 (0.779689) -Other time (%) = -0.121493 (-285.22) - -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: 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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1760 0.025071458 -2213.302 -2213.302 -3388.0514 3388.0514 - 1770 0.19511535 -2213.3118 -2213.3118 -3385.1501 3385.1501 - 1780 0.27060575 -2213.3251 -2213.3251 -3382.7031 3382.7031 - 1790 0.09795103 -2213.3315 -2213.3315 -3383.0541 3383.0541 - 1800 0.022581211 -2213.3327 -2213.3327 -3383.6445 3383.6445 - 1810 0.002281526 -2213.3347 -2213.3347 -3383.4071 3383.4071 - 1820 0.00081171999 -2213.335 -2213.335 -3383.6907 3383.6907 - 1830 0.0081032239 -2213.3355 -2213.3355 -3383.4719 3383.4719 - 1840 0.028448867 -2213.3371 -2213.3371 -3383.6097 3383.6097 - 1850 0.0011302801 -2213.3372 -2213.3372 -3383.3893 3383.3893 - 1860 0.00015525969 -2213.3372 -2213.3372 -3383.4261 3383.4261 - 1870 0.00091764524 -2213.3373 -2213.3373 -3383.425 3383.425 - 1880 0.00063494035 -2213.3374 -2213.3374 -3383.4669 3383.4669 - 1888 0.00033728755 -2213.3374 -2213.3374 -3383.3866 3383.3866 -Loop time of 0.139226 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737574 -2213.33737732 - Force two-norm initial, final = 0.56712 0.00441414 - Force max component initial, final = 0.0597908 0.00033707 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.124566 (89.4703) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00119209 (0.856229) -Outpt time (%) = 0.000864267 (0.620766) -Other time (%) = 0.0126038 (9.05274) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1888 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 - 1889 1.2704045e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 -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 = - -2213.33737732 -2213.33737732 -2213.33737732 - Force two-norm initial, final = 0.00441414 0.00441414 - Force max component initial, final = 0.00033707 0.00033707 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00191092 (88.3488) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.793651) -Outpt time (%) = 0 (0) -Other time (%) = 0.000234842 (10.8576) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1760 2399.7949 -2027.7775 -2027.7775 15356.763 -15356.763 - 1770 2415.9957 -2028.8554 -2028.8554 14986.723 -14986.723 - 1780 2416.786 -2028.935 -2028.935 13876.121 -13876.121 - 1790 2380.6969 -2026.6024 -2026.6024 13511.832 -13511.832 - 1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164 -Loop time of 0.121238 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 Mbytes -Step Temp PotEng pe Press press - 1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164 - 1820 2373.6947 -2213.2882 -2213.2882 12907.171 -12907.171 -Loop time of 0.042886 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.16652951 -2213.26825358 -2213.28819682 - Force two-norm initial, final = 69.3565 0.451708 - Force max component initial, final = 7.15566 0.0699404 - Final line search alpha, max atom move = 0.0559213 0.00391116 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.159903 (372.856) -Neigh time (%) = 0.00347114 (8.09386) -Comm time (%) = 0.000858307 (2.00137) -Outpt time (%) = 0.00033021 (0.769971) -Other time (%) = -0.121677 (-283.721) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1810 0.025073232 -2213.302 -2213.302 -3388.0514 3388.0514 - 1820 0.19506893 -2213.3118 -2213.3118 -3385.1502 3385.1502 - 1830 0.27093766 -2213.3251 -2213.3251 -3382.7083 3382.7083 - 1840 0.098018493 -2213.3315 -2213.3315 -3383.0555 3383.0555 - 1850 0.022694322 -2213.3327 -2213.3327 -3383.6426 3383.6426 - 1860 0.0022758718 -2213.3347 -2213.3347 -3383.4067 3383.4067 - 1870 0.000812441 -2213.335 -2213.335 -3383.6907 3383.6907 - 1880 0.008091008 -2213.3355 -2213.3355 -3383.4716 3383.4716 - 1890 0.028330097 -2213.3371 -2213.3371 -3383.5983 3383.5983 - 1900 0.0010897133 -2213.3372 -2213.3372 -3383.3903 3383.3903 - 1910 0.00015436832 -2213.3372 -2213.3372 -3383.4258 3383.4258 - 1920 0.00092848706 -2213.3373 -2213.3373 -3383.4241 3383.4241 - 1930 0.00061405515 -2213.3374 -2213.3374 -3383.4636 3383.4636 - 1938 0.00032746339 -2213.3374 -2213.3374 -3383.3869 3383.3869 -Loop time of 0.139101 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737564 -2213.33737718 - Force two-norm initial, final = 0.56712 0.00443078 - Force max component initial, final = 0.0597908 0.00033744 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.124233 (89.3117) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113797 (0.81809) -Outpt time (%) = 0.00088191 (0.634007) -Other time (%) = 0.0128477 (9.23621) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 1938 0 -2213.3374 -2213.3374 -3383.3891 3383.3891 - 1939 1.2799988e-08 -2213.3374 -2213.3374 -3383.3891 3383.3891 -Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737718 -2213.33737718 -2213.33737718 - Force two-norm initial, final = 0.00443078 0.00443078 - Force max component initial, final = 0.00033744 0.00033744 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018909 (88.2006) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.800712) -Outpt time (%) = 0 (0) -Other time (%) = 0.000235796 (10.9987) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1810 2399.6196 -2027.7794 -2027.7794 15355.224 -15355.224 - 1820 2415.7099 -2028.865 -2028.865 14983.386 -14983.386 - 1830 2416.3718 -2028.953 -2028.953 13871.412 -13871.412 - 1840 2380.1274 -2026.6298 -2026.6298 13506.012 -13506.012 - 1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784 -Loop time of 0.120804 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 Mbytes -Step Temp PotEng pe Press press - 1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784 - 1870 2373.0006 -2213.2899 -2213.2899 12901.991 -12901.991 -Loop time of 0.042495 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.20796033 -2213.26990117 -2213.28985687 - Force two-norm initial, final = 69.3484 0.466853 - Force max component initial, final = 7.15462 0.0685554 - Final line search alpha, max atom move = 0.0596778 0.00409123 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.159015 (374.197) -Neigh time (%) = 0.00354266 (8.33665) -Comm time (%) = 0.000856876 (2.01642) -Outpt time (%) = 0.000330687 (0.778177) -Other time (%) = -0.12125 (-285.329) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1860 0.025080057 -2213.302 -2213.302 -3388.0513 3388.0513 - 1870 0.19604198 -2213.3118 -2213.3118 -3385.1406 3385.1406 - 1880 0.26919908 -2213.325 -2213.325 -3382.7074 3382.7074 - 1890 0.098113973 -2213.3315 -2213.3315 -3383.0397 3383.0397 - 1900 0.022997649 -2213.3327 -2213.3327 -3383.6452 3383.6452 - 1910 0.0022673725 -2213.3347 -2213.3347 -3383.4 3383.4 - 1920 0.00082044531 -2213.335 -2213.335 -3383.6937 3383.6937 - 1930 0.0080885425 -2213.3355 -2213.3355 -3383.4702 3383.4702 - 1940 0.028200117 -2213.3371 -2213.3371 -3383.5593 3383.5593 - 1950 0.00098399848 -2213.3372 -2213.3372 -3383.3936 3383.3936 - 1960 0.00015347944 -2213.3372 -2213.3372 -3383.425 3383.425 - 1970 0.00096422005 -2213.3373 -2213.3373 -3383.4213 3383.4213 - 1980 0.00055786585 -2213.3374 -2213.3374 -3383.4524 3383.4524 - 1988 0.00030366005 -2213.3374 -2213.3374 -3383.3877 3383.3877 -Loop time of 0.138998 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737512 -2213.33737655 - Force two-norm initial, final = 0.56712 0.00450016 - Force max component initial, final = 0.0597908 0.000338979 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.123998 (89.2086) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112772 (0.811321) -Outpt time (%) = 0.000865221 (0.62247) -Other time (%) = 0.0130069 (9.35763) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 1988 0 -2213.3374 -2213.3374 -3383.3898 3383.3898 - 1989 1.3203986e-08 -2213.3374 -2213.3374 -3383.3898 3383.3898 -Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737655 -2213.33737655 -2213.33737655 - Force two-norm initial, final = 0.00450016 0.00450016 - Force max component initial, final = 0.000338979 0.000338979 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00196314 (90.0481) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.787402) -Outpt time (%) = 0 (0) -Other time (%) = 0.000199795 (9.16448) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1860 2399.2841 -2027.783 -2027.783 15352.286 -15352.286 - 1870 2415.1538 -2028.8832 -2028.8832 14976.929 -14976.929 - 1880 2415.5645 -2028.9879 -2028.9879 13862.227 -13862.227 - 1890 2379.0342 -2026.6829 -2026.6829 13494.765 -13494.765 - 1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867 -Loop time of 0.122 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 7.29608 Mbytes -Step Temp PotEng pe Press press - 1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867 - 1920 2371.6944 -2213.2887 -2213.2887 12894.143 -12894.143 -Loop time of 0.0433679 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.28756362 -2213.27090949 -2213.28870784 - Force two-norm initial, final = 69.3331 0.455311 - Force max component initial, final = 7.15262 0.0524376 - Final line search alpha, max atom move = 0.0625 0.00327735 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.160975 (371.185) -Neigh time (%) = 0.0035429 (8.16941) -Comm time (%) = 0.000870228 (2.00662) -Outpt time (%) = 0.000332117 (0.765814) -Other time (%) = -0.122353 (-282.127) - -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 = 7.10534 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1910 0.025083098 -2213.302 -2213.302 -3388.0513 3388.0513 - 1920 0.19520259 -2213.3118 -2213.3118 -3385.1473 3385.1473 - 1930 0.27199851 -2213.3251 -2213.3251 -3382.7265 3382.7265 - 1940 0.098906541 -2213.3315 -2213.3315 -3383.0549 3383.0549 - 1950 0.023285118 -2213.3327 -2213.3327 -3383.6353 3383.6353 - 1960 0.0022573051 -2213.3347 -2213.3347 -3383.4002 3383.4002 - 1970 0.00082130041 -2213.335 -2213.335 -3383.6915 3383.6915 - 1980 0.0080005488 -2213.3355 -2213.3355 -3383.4685 3383.4685 - 1990 0.027848384 -2213.3371 -2213.3371 -3383.5039 3383.5039 - 2000 0.00079615549 -2213.3372 -2213.3372 -3383.398 3383.398 - 2010 0.00014920438 -2213.3372 -2213.3372 -3383.4235 3383.4235 - 2020 0.0010026677 -2213.3373 -2213.3373 -3383.4174 3383.4174 - 2030 0.00043219901 -2213.3374 -2213.3374 -3383.4349 3383.4349 - 2038 0.00024441475 -2213.3374 -2213.3374 -3383.3889 3383.3889 -Loop time of 0.139913 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737439 -2213.33737558 - Force two-norm initial, final = 0.56712 0.0046135 - Force max component initial, final = 0.0597908 0.000344652 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126498 (90.4115) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114202 (0.816239) -Outpt time (%) = 0.000916958 (0.655377) -Other time (%) = 0.0113566 (8.11689) - -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 = 7.10534 Mbytes -Step Temp PotEng pe Press press - 2038 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 - 2039 1.387744e-08 -2213.3374 -2213.3374 -3383.3906 3383.3906 -Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737558 -2213.33737558 -2213.33737558 - Force two-norm initial, final = 0.0046135 0.0046135 - Force max component initial, final = 0.000344652 0.000344652 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00196409 (90.1017) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.787488) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198603 (9.1108) - -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 = 7.10534 Mbytes -Step Temp PotEng pe Press press - 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 - 1660 2435.8345 -2031.3311 -2031.3311 15120.062 -15120.062 - 1670 2508.6175 -2036.3029 -2036.3029 16754.028 -16754.028 - 1680 2346.8048 -2025.8983 -2025.8983 19003.9 -19003.9 - 1690 2343.0934 -2025.9262 -2025.9262 16260.415 -16260.415 - 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 -Loop time of 0.121995 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 - 1723 2424.1493 -2213.3083 -2213.3083 13265.188 -13265.188 -Loop time of 0.058305 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.51107618 -2213.29433404 -2213.3082919 - Force two-norm initial, final = 68.5738 0.426782 - Force max component initial, final = 6.05572 0.0429426 - Final line search alpha, max atom move = 0.0625 0.00268391 - Iterations, force evaluations = 23 50 - -Pair time (%) = 0.176491 (302.703) -Neigh time (%) = 0.00282073 (4.83789) -Comm time (%) = 0.000997543 (1.7109) -Outpt time (%) = 0.000328779 (0.563895) -Other time (%) = -0.122333 (-209.815) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 - 1710 0.02867713 -2213.292 -2213.292 -3384.1665 3384.1665 - 1720 0.160284 -2213.3006 -2213.3006 -3385.0241 3385.0241 - 1730 0.35529103 -2213.3179 -2213.3179 -3381.1889 3381.1889 - 1740 0.23066719 -2213.3338 -2213.3338 -3382.5486 3382.5486 - 1750 3.2756016e-05 -2213.3345 -2213.3345 -3383.6274 3383.6274 - 1760 0.0043460091 -2213.3347 -2213.3347 -3383.8511 3383.8511 - 1770 0.02213099 -2213.336 -2213.336 -3383.2601 3383.2601 - 1780 0.0015566102 -2213.3371 -2213.3371 -3383.4899 3383.4899 - 1790 0.00088724843 -2213.3371 -2213.3371 -3383.3197 3383.3197 - 1800 0.00027225152 -2213.3372 -2213.3372 -3383.3996 3383.3996 - 1810 8.7674693e-05 -2213.3372 -2213.3372 -3383.3941 3383.3941 - 1820 0.00088055781 -2213.3373 -2213.3373 -3383.3893 3383.3893 - 1823 0.0014565249 -2213.3373 -2213.3373 -3383.3884 3383.3884 -Loop time of 0.123816 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29035342 -2213.33730019 -2213.33731396 - Force two-norm initial, final = 0.613581 0.00941582 - Force max component initial, final = 0.0647895 0.000541309 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.11295 (91.2241) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108147 (0.873447) -Outpt time (%) = 0.000814199 (0.657588) -Other time (%) = 0.00897026 (7.24483) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1823 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 - 1824 5.7804948e-08 -2213.3373 -2213.3373 -3383.3984 3383.3984 -Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731396 -2213.33731396 -2213.33731396 - Force two-norm initial, final = 0.00941582 0.00941582 - Force max component initial, final = 0.000541309 0.000541309 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190496 (90.3744) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.814388) -Outpt time (%) = 0 (0) -Other time (%) = 0.000185728 (8.81122) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1710 2396.2597 -2027.8157 -2027.8157 15325.732 -15325.732 - 1720 2410.2819 -2029.0474 -2029.0474 14919.825 -14919.825 - 1730 2408.7056 -2029.2942 -2029.2942 13783.554 -13783.554 - 1740 2370.0562 -2027.1357 -2027.1357 13402.701 -13402.701 - 1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103 -Loop time of 0.122085 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103 - 1774 2361.4214 -2213.3267 -2213.3267 12833.718 -12833.718 -Loop time of 0.059922 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.94940438 -2213.32004971 -2213.32670815 - Force two-norm initial, final = 69.2087 0.250461 - Force max component initial, final = 7.13638 0.0268979 - Final line search alpha, max atom move = 0.0625 0.00168112 - Iterations, force evaluations = 24 52 - -Pair time (%) = 0.177191 (295.702) -Neigh time (%) = 0.00367379 (6.13096) -Comm time (%) = 0.000987291 (1.64763) -Outpt time (%) = 0.000360966 (0.602393) -Other time (%) = -0.122291 (-204.083) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 - 1760 0.028788273 -2213.292 -2213.292 -3384.1661 3384.1661 - 1770 0.16678298 -2213.3007 -2213.3007 -3384.9817 3384.9817 - 1780 0.0012265881 -2213.317 -2213.317 -3383.7741 3383.7741 - 1790 0.0010107689 -2213.3201 -2213.3201 -3385.2316 3385.2316 - 1800 0.040643624 -2213.3222 -2213.3222 -3384.0281 3384.0281 - 1810 0.0039601792 -2213.327 -2213.327 -3384.295 3384.295 - 1820 0.055312866 -2213.3305 -2213.3305 -3383.6783 3383.6783 - 1830 0.0003226274 -2213.3316 -2213.3316 -3383.8222 3383.8222 - 1840 0.0097595746 -2213.3322 -2213.3322 -3383.7849 3383.7849 - 1850 0.064470849 -2213.3356 -2213.3356 -3383.1803 3383.1803 - 1860 6.9039833e-05 -2213.337 -2213.337 -3383.5088 3383.5088 - 1870 0.0014039844 -2213.3371 -2213.3371 -3383.4229 3383.4229 - 1880 4.9388532e-06 -2213.3372 -2213.3372 -3383.4211 3383.4211 - 1890 0.00026448482 -2213.3372 -2213.3372 -3383.4311 3383.4311 - 1900 0.0019486173 -2213.3373 -2213.3373 -3383.3983 3383.3983 - 1903 0.0025616629 -2213.3374 -2213.3374 -3383.3757 3383.3757 -Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29035342 -2213.33733935 -2213.33735736 - Force two-norm initial, final = 0.613581 0.00614158 - Force max component initial, final = 0.0647895 0.000319826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 153 153 - -Pair time (%) = 0.137427 (89.8438) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00143647 (0.939104) -Outpt time (%) = 0.00109005 (0.712628) -Other time (%) = 0.0130086 (8.50446) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1903 0 -2213.3374 -2213.3374 -3383.3933 3383.3933 - 1904 2.4592866e-08 -2213.3374 -2213.3374 -3383.3933 3383.3933 -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 = - -2213.33735736 -2213.33735736 -2213.33735736 - Force two-norm initial, final = 0.00614158 0.00614158 - Force max component initial, final = 0.000319826 0.000319826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190997 (89.6286) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.850302) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202894 (9.52115) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1760 2394.545 -2027.8345 -2027.8345 15310.629 -15310.629 - 1770 2407.6209 -2029.1399 -2029.1399 14888.243 -14888.243 - 1780 2405.0756 -2029.4619 -2029.4619 13741.587 -13741.587 - 1790 2365.4394 -2027.3765 -2027.3765 13355.712 -13355.712 - 1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801 -Loop time of 0.120694 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801 - 1820 2356.3395 -2213.2525 -2213.2525 12790.524 -12790.524 -Loop time of 0.04249 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.29427519 -2213.23795516 -2213.25247143 - Force two-norm initial, final = 69.1455 0.721694 - Force max component initial, final = 7.12807 0.0962499 - Final line search alpha, max atom move = 0.0390216 0.00375583 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.158913 (374) -Neigh time (%) = 0.00352383 (8.29331) -Comm time (%) = 0.000858307 (2.02002) -Outpt time (%) = 0.000329971 (0.776586) -Other time (%) = -0.121135 (-285.09) - -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: 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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 - 1810 0.02877808 -2213.292 -2213.292 -3384.1662 3384.1662 - 1820 0.16593695 -2213.3007 -2213.3007 -3384.9871 3384.9871 - 1830 0.0012334201 -2213.3169 -2213.3169 -3383.7701 3383.7701 - 1840 0.0010163316 -2213.32 -2213.32 -3385.235 3385.235 - 1850 0.040163917 -2213.3221 -2213.3221 -3384.0321 3384.0321 - 1860 0.0039954126 -2213.327 -2213.327 -3384.3002 3384.3002 - 1870 0.056107846 -2213.3305 -2213.3305 -3383.6832 3383.6832 - 1880 0.00018857817 -2213.3317 -2213.3317 -3383.7323 3383.7323 - 1890 0.010265265 -2213.3323 -2213.3323 -3383.8187 3383.8187 - 1900 0.050756946 -2213.3355 -2213.3355 -3383.3474 3383.3474 - 1910 0.00029377307 -2213.3356 -2213.3356 -3383.4814 3383.4814 - 1920 0.0052274663 -2213.336 -2213.336 -3383.5386 3383.5386 - 1930 0.00031355231 -2213.3368 -2213.3368 -3383.5101 3383.5101 - 1940 0.00043718642 -2213.3369 -2213.3369 -3383.4437 3383.4437 - 1950 0.0036455617 -2213.3371 -2213.3371 -3383.354 3383.354 - 1960 0.00043680674 -2213.3374 -2213.3374 -3383.5036 3383.5036 - 1966 0.00014012778 -2213.3374 -2213.3374 -3383.3953 3383.3953 -Loop time of 0.164511 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29035342 -2213.33735822 -2213.33735907 - Force two-norm initial, final = 0.613581 0.00596133 - Force max component initial, final = 0.0647895 0.000318711 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.149491 (90.8696) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00141168 (0.858104) -Outpt time (%) = 0.00107527 (0.653614) -Other time (%) = 0.0125337 (7.61873) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3374 -2213.3374 -3383.3963 3383.3963 - 1967 2.3170482e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963 -Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735907 -2213.33735907 -2213.33735907 - Force two-norm initial, final = 0.00596133 0.00596133 - Force max component initial, final = 0.000318711 0.000318711 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019002 (90.1482) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.769144) -Outpt time (%) = 0 (0) -Other time (%) = 0.00019145 (9.08268) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 - 1710 2354.1892 -2027.4499 -2027.4499 14689.442 -14689.442 - 1720 2279.7128 -2023.0251 -2023.0251 15232.481 -15232.481 - 1730 2403.5423 -2031.6367 -2031.6367 13744.663 -13744.663 - 1740 2359.5591 -2029.1658 -2029.1658 14129.522 -14129.522 - 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 -Loop time of 0.125687 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 - 1771 2350.5521 -2213.2325 -2213.2325 12759.873 -12759.873 -Loop time of 0.049783 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.99309857 -2213.21388085 -2213.23252773 - Force two-norm initial, final = 70.2013 0.565454 - Force max component initial, final = 6.77926 0.0740596 - Final line search alpha, max atom move = 0.0625 0.00462873 - Iterations, force evaluations = 21 40 - -Pair time (%) = 0.170793 (343.074) -Neigh time (%) = 0.00357795 (7.18709) -Comm time (%) = 0.00101542 (2.0397) -Outpt time (%) = 0.000399113 (0.801705) -Other time (%) = -0.126002 (-253.103) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 - 1760 0.013862007 -2213.3091 -2213.3091 -3384.0934 3384.0934 - 1770 0.086053352 -2213.3139 -2213.3139 -3384.2554 3384.2554 - 1780 0.23656461 -2213.3262 -2213.3262 -3382.24 3382.24 - 1790 0.17917132 -2213.3333 -2213.3333 -3382.7038 3382.7038 - 1800 0.019700678 -2213.3346 -2213.3346 -3383.7496 3383.7496 - 1810 0.0043891459 -2213.3351 -2213.3351 -3382.1793 3382.1793 - 1820 0.0078216709 -2213.3368 -2213.3368 -3383.3743 3383.3743 - 1830 0.010020214 -2213.3369 -2213.3369 -3383.4 3383.4 - 1840 0.00083700133 -2213.337 -2213.337 -3383.2893 3383.2893 - 1850 0.0027215668 -2213.3372 -2213.3372 -3383.3794 3383.3794 - 1860 0.00099806338 -2213.3371 -2213.3371 -3383.4025 3383.4025 - 1870 0.00016230119 -2213.3373 -2213.3373 -3383.4047 3383.4047 - 1880 0.00048801006 -2213.3373 -2213.3373 -3383.3978 3383.3978 - 1889 0.0032956389 -2213.3374 -2213.3374 -3383.4003 3383.4003 -Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3082919 -2213.3373293 -2213.33737062 - Force two-norm initial, final = 0.426782 0.00892655 - Force max component initial, final = 0.0429426 0.000701565 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.125022 (90.7442) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00124812 (0.905919) -Outpt time (%) = 0.000899076 (0.652573) -Other time (%) = 0.0106049 (7.69729) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1889 0 -2213.3374 -2213.3374 -3383.4229 3383.4229 - 1890 5.1953675e-08 -2213.3374 -2213.3374 -3383.4229 3383.4229 - 1892 4.6678217e-07 -2213.3374 -2213.3374 -3383.4227 3383.4227 -Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737062 -2213.33737063 -2213.33737064 - Force two-norm initial, final = 0.00892655 0.0088655 - Force max component initial, final = 0.000701565 0.000695989 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 3 3 - -Pair time (%) = 0.00375891 (88.7176) -Neigh time (%) = 0 (0) -Comm time (%) = 3.21865e-05 (0.759665) -Outpt time (%) = 6.69956e-05 (1.58123) -Other time (%) = 0.000378847 (8.94153) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1760 2394.2114 -2027.8384 -2027.8384 15307.655 -15307.655 - 1770 2407.1649 -2029.1576 -2029.1576 14882.581 -14882.581 - 1780 2404.5055 -2029.4911 -2029.4911 13734.865 -13734.865 - 1790 2364.7547 -2027.4151 -2027.4151 13349.021 -13349.021 - 1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672 -Loop time of 0.121005 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672 - 1822 2355.6322 -2213.2985 -2213.2985 12788.97 -12788.97 -Loop time of 0.050925 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.34759683 -2213.29095468 -2213.29853767 - Force two-norm initial, final = 69.1364 0.307551 - Force max component initial, final = 7.12685 0.0277577 - Final line search alpha, max atom move = 0.0625 0.00173486 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.169433 (332.711) -Neigh time (%) = 0.00345731 (6.78902) -Comm time (%) = 0.000915527 (1.79779) -Outpt time (%) = 0.000402927 (0.791217) -Other time (%) = -0.123284 (-242.089) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 - 1810 0.014017578 -2213.3091 -2213.3091 -3384.0928 3384.0928 - 1820 0.099362886 -2213.3141 -2213.3141 -3384.1578 3384.1578 - 1830 0.00071372244 -2213.3252 -2213.3252 -3383.5857 3383.5857 - 1840 0.00062006712 -2213.3271 -2213.3271 -3384.6621 3384.6621 - 1850 0.022562965 -2213.3283 -2213.3283 -3383.5901 3383.5901 - 1860 0.0026811609 -2213.3309 -2213.3309 -3384.0248 3384.0248 - 1870 0.032702409 -2213.333 -2213.333 -3383.6697 3383.6697 - 1880 0.00013538143 -2213.3337 -2213.3337 -3383.6174 3383.6174 - 1890 0.0066422932 -2213.3341 -2213.3341 -3383.7127 3383.7127 - 1900 0.030972777 -2213.3361 -2213.3361 -3383.3674 3383.3674 - 1910 0.00025317078 -2213.3362 -2213.3362 -3383.4889 3383.4889 - 1920 0.0036035985 -2213.3364 -2213.3364 -3383.4891 3383.4891 - 1930 0.00048343603 -2213.337 -2213.337 -3383.4449 3383.4449 - 1940 0.00034640705 -2213.337 -2213.337 -3383.4264 3383.4264 - 1950 0.0024732564 -2213.3372 -2213.3372 -3383.3897 3383.3897 - 1960 0.0018004148 -2213.3373 -2213.3373 -3383.378 3383.378 - 1966 0.00064634286 -2213.3374 -2213.3374 -3383.395 3383.395 -Loop time of 0.165068 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3082919 -2213.33736613 -2213.3373682 - Force two-norm initial, final = 0.426782 0.00564773 - Force max component initial, final = 0.0429426 0.000356253 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.149615 (90.6385) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136089 (0.824444) -Outpt time (%) = 0.00111413 (0.674953) -Other time (%) = 0.0129778 (7.86212) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3374 -2213.3374 -3383.3995 3383.3995 - 1967 2.0796803e-08 -2213.3374 -2213.3374 -3383.3995 3383.3995 -Loop time of 0.00226283 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373682 -2213.3373682 -2213.3373682 - Force two-norm initial, final = 0.00564773 0.00564773 - Force max component initial, final = 0.000356253 0.000356253 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00195479 (86.3871) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.695396) -Outpt time (%) = 0 (0) -Other time (%) = 0.000292301 (12.9175) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1810 2392.4952 -2027.857 -2027.857 15292.571 -15292.571 - 1820 2404.4327 -2029.2505 -2029.2505 14850.442 -14850.442 - 1830 2400.6915 -2029.663 -2029.663 13691.04 -13691.04 - 1840 2359.7958 -2027.6673 -2027.6673 13298.309 -13298.309 - 1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381 -Loop time of 0.120754 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381 - 1871 2350.0081 -2213.2668 -2213.2668 12746.899 -12746.899 -Loop time of 0.0461121 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.71437737 -2213.2497154 -2213.26677965 - Force two-norm initial, final = 69.0675 0.471218 - Force max component initial, final = 7.11783 0.0964745 - Final line search alpha, max atom move = 0.0685346 0.00661184 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.1626 (352.618) -Neigh time (%) = 0.00349593 (7.58138) -Comm time (%) = 0.000859022 (1.8629) -Outpt time (%) = 0.00033164 (0.719205) -Other time (%) = -0.121174 (-262.782) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 - 1860 0.014017147 -2213.3091 -2213.3091 -3384.0928 3384.0928 - 1870 0.099252776 -2213.3141 -2213.3141 -3384.1587 3384.1587 - 1880 0.00071454252 -2213.3252 -2213.3252 -3383.5856 3383.5856 - 1890 0.00062121265 -2213.3271 -2213.3271 -3384.6628 3384.6628 - 1900 0.022409219 -2213.3283 -2213.3283 -3383.5914 3383.5914 - 1910 0.0026955344 -2213.3309 -2213.3309 -3384.0267 3384.0267 - 1920 0.032905143 -2213.333 -2213.333 -3383.6728 3383.6728 - 1930 0.00013652168 -2213.3337 -2213.3337 -3383.6164 3383.6164 - 1940 0.0064801264 -2213.3341 -2213.3341 -3383.7151 3383.7151 - 1950 0.032199423 -2213.3361 -2213.3361 -3383.3733 3383.3733 - 1960 0.00026799906 -2213.3362 -2213.3362 -3383.4805 3383.4805 - 1970 0.0036002858 -2213.3364 -2213.3364 -3383.4944 3383.4944 - 1980 0.00054940182 -2213.337 -2213.337 -3383.4493 3383.4493 - 1990 0.00035415304 -2213.337 -2213.337 -3383.426 3383.426 - 2000 0.0024792213 -2213.3372 -2213.3372 -3383.3864 3383.3864 - 2010 0.0021436696 -2213.3373 -2213.3373 -3383.3803 3383.3803 - 2016 0.00076597914 -2213.3374 -2213.3374 -3383.3945 3383.3945 -Loop time of 0.164595 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3082919 -2213.33736625 -2213.33736866 - Force two-norm initial, final = 0.426782 0.00570734 - Force max component initial, final = 0.0429426 0.000367504 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.149457 (90.8032) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00135875 (0.82551) -Outpt time (%) = 0.00111032 (0.674575) -Other time (%) = 0.0126684 (7.6967) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2016 0 -2213.3374 -2213.3374 -3383.3998 3383.3998 - 2017 2.1238118e-08 -2213.3374 -2213.3374 -3383.3998 3383.3998 -Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736866 -2213.33736866 -2213.33736866 - Force two-norm initial, final = 0.00570734 0.00570734 - Force max component initial, final = 0.000367504 0.000367504 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185299 (89.7771) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.785492) -Outpt time (%) = 0 (0) -Other time (%) = 0.000194788 (9.43745) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 - 1760 2380.8935 -2031.6924 -2031.6924 14034.593 -14034.593 - 1770 2358.1561 -2030.9124 -2030.9124 15002.237 -15002.237 - 1780 2301.6044 -2027.8827 -2027.8827 15334.984 -15334.984 - 1790 2224.0965 -2023.3732 -2023.3732 14973.928 -14973.928 - 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 -Loop time of 0.11923 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 - 1823 2251.7723 -2213.3045 -2213.3045 12067.666 -12067.666 -Loop time of 0.0510862 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.61605939 -2213.28816342 -2213.3045479 - Force two-norm initial, final = 71.807 0.399574 - Force max component initial, final = 6.40109 0.0884404 - Final line search alpha, max atom move = 0.0727259 0.0064319 - Iterations, force evaluations = 23 43 - -Pair time (%) = 0.165897 (324.739) -Neigh time (%) = 0.00347805 (6.8082) -Comm time (%) = 0.000905037 (1.77159) -Outpt time (%) = 0.000332117 (0.650111) -Other time (%) = -0.119526 (-233.969) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 - 1810 0.025136822 -2213.234 -2213.234 -3384.6976 3384.6976 - 1820 0.21512712 -2213.2457 -2213.2457 -3390.9015 3390.9015 - 1830 0.77513757 -2213.2856 -2213.2856 -3382.7387 3382.7387 - 1840 0.13953015 -2213.3336 -2213.3336 -3378.8776 3378.8776 - 1850 0.019540837 -2213.3355 -2213.3355 -3380.2054 3380.2054 - 1860 0.011264106 -2213.3361 -2213.3361 -3385.5539 3385.5539 - 1870 0.0025734456 -2213.3364 -2213.3364 -3382.7573 3382.7573 - 1880 0.0067762937 -2213.3367 -2213.3367 -3383.0597 3383.0597 - 1890 0.0021025077 -2213.3371 -2213.3371 -3383.061 3383.061 - 1900 0.00054407658 -2213.3371 -2213.3371 -3383.4786 3383.4786 - 1910 0.0028734776 -2213.3373 -2213.3373 -3383.4479 3383.4479 - 1920 8.0914563e-05 -2213.3373 -2213.3373 -3383.2926 3383.2926 - 1930 0.00035435929 -2213.3373 -2213.3373 -3383.4905 3383.4905 - 1940 0.00011096784 -2213.3373 -2213.3373 -3383.4279 3383.4279 - 1945 0.0002866728 -2213.3373 -2213.3373 -3383.4051 3383.4051 -Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23252773 -2213.33734436 -2213.33734781 - Force two-norm initial, final = 0.565454 0.00707341 - Force max component initial, final = 0.0740596 0.00048538 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 145 145 - -Pair time (%) = 0.130946 (91.0728) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121331 (0.843856) -Outpt time (%) = 0.000946045 (0.657972) -Other time (%) = 0.0106764 (7.4254) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1945 0 -2213.3373 -2213.3373 -3383.4071 3383.4071 - 1946 3.2621715e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 -Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734781 -2213.33734781 -2213.33734781 - Force two-norm initial, final = 0.00707341 0.00707341 - Force max component initial, final = 0.00048538 0.00048538 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (88.4782) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.821355) -Outpt time (%) = 0 (0) -Other time (%) = 0.000223637 (10.7004) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1810 2394.8579 -2027.8312 -2027.8312 15313.364 -15313.364 - 1820 2408.1252 -2029.1229 -2029.1229 14894.155 -14894.155 - 1830 2405.7334 -2029.4305 -2029.4305 13749.338 -13749.338 - 1840 2366.1796 -2027.3331 -2027.3331 13363.443 -13363.443 - 1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363 -Loop time of 0.119572 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363 - 1872 2356.9587 -2213.3051 -2213.3051 12803.058 -12803.058 -Loop time of 0.0502598 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.23769155 -2213.28391059 -2213.30513353 - Force two-norm initial, final = 69.1548 0.504994 - Force max component initial, final = 7.12932 0.0723078 - Final line search alpha, max atom move = 0.0784672 0.00567379 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.165481 (329.252) -Neigh time (%) = 0.00340915 (6.78305) -Comm time (%) = 0.000906944 (1.80451) -Outpt time (%) = 0.000331163 (0.658903) -Other time (%) = -0.119869 (-238.498) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 - 1860 0.025477284 -2213.234 -2213.234 -3384.6993 3384.6993 - 1870 0.25688189 -2213.2463 -2213.2463 -3390.8966 3390.8966 - 1880 0.0016017475 -2213.2811 -2213.2811 -3389.5727 3389.5727 - 1890 0.001613486 -2213.2885 -2213.2885 -3391.15 3391.15 - 1900 0.10240932 -2213.2936 -2213.2936 -3387.438 3387.438 - 1910 0.009459609 -2213.3066 -2213.3066 -3386.8886 3386.8886 - 1920 0.15987467 -2213.3167 -2213.3167 -3385.0031 3385.0031 - 1930 9.7406333e-05 -2213.33 -2213.33 -3384.2201 3384.2201 - 1940 0.01581719 -2213.3309 -2213.3309 -3383.9909 3383.9909 - 1950 0.082918888 -2213.3361 -2213.3361 -3382.895 3382.895 - 1960 0.00011763104 -2213.3371 -2213.3371 -3383.399 3383.399 - 1970 7.8957762e-05 -2213.3372 -2213.3372 -3383.4363 3383.4363 - 1980 2.5246697e-05 -2213.3372 -2213.3372 -3383.4153 3383.4153 - 1990 0.00046673313 -2213.3372 -2213.3372 -3383.4191 3383.4191 - 2000 2.8559573e-06 -2213.3373 -2213.3373 -3383.406 3383.406 - 2010 1.6361758e-05 -2213.3373 -2213.3373 -3383.3984 3383.3984 - 2013 5.0211494e-05 -2213.3373 -2213.3373 -3383.3999 3383.3999 -Loop time of 0.160242 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23252773 -2213.33731971 -2213.33732047 - Force two-norm initial, final = 0.565454 0.00894923 - Force max component initial, final = 0.0740596 0.000578473 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.145204 (90.6151) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00137854 (0.860284) -Outpt time (%) = 0.0010848 (0.676979) -Other time (%) = 0.0125751 (7.8476) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2013 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 - 2014 5.2217988e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 -Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732047 -2213.33732047 -2213.33732047 - Force two-norm initial, final = 0.00894923 0.00894923 - Force max component initial, final = 0.000578473 0.000578473 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (89.7309) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.762389) -Outpt time (%) = 0 (0) -Other time (%) = 0.000196218 (9.50676) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1860 2392.579 -2027.8555 -2027.8555 15293.421 -15293.421 - 1870 2404.3142 -2029.2472 -2029.2472 14850.053 -14850.053 - 1880 2400.1901 -2029.6694 -2029.6694 13686.303 -13686.303 - 1890 2358.7045 -2027.6974 -2027.6974 13286.37 -13286.37 - 1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906 -Loop time of 0.119812 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906 - 1921 2348.0825 -2213.2658 -2213.2658 12735.432 -12735.432 -Loop time of 0.0466728 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.78167677 -2213.25219424 -2213.26583145 - Force two-norm initial, final = 69.0491 0.342059 - Force max component initial, final = 7.11558 0.0408205 - Final line search alpha, max atom move = 0.0462238 0.00188688 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.162136 (347.389) -Neigh time (%) = 0.00343919 (7.36872) -Comm time (%) = 0.000920057 (1.97129) -Outpt time (%) = 0.000331879 (0.711075) -Other time (%) = -0.120154 (-257.44) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 - 1910 0.025474245 -2213.234 -2213.234 -3384.6993 3384.6993 - 1920 0.25566995 -2213.2463 -2213.2463 -3390.8996 3390.8996 - 1930 0.0015969433 -2213.2811 -2213.2811 -3389.5363 3389.5363 - 1940 0.001614484 -2213.2885 -2213.2885 -3391.1594 3391.1594 - 1950 0.10125518 -2213.2936 -2213.2936 -3387.4476 3387.4476 - 1960 0.0060243056 -2213.3098 -2213.3098 -3387.0436 3387.0436 - 1970 0.0063560026 -2213.3118 -2213.3118 -3385.9365 3385.9365 - 1980 0.087928126 -2213.3171 -2213.3171 -3385.3144 3385.3144 - 1990 0.27343544 -2213.3359 -2213.3359 -3381.315 3381.315 - 2000 0.0011821166 -2213.336 -2213.336 -3383.4474 3383.4474 - 2010 0.00070341138 -2213.3361 -2213.3361 -3383.45 3383.45 - 2020 0.0072328116 -2213.3365 -2213.3365 -3383.4339 3383.4339 - 2030 9.5152985e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902 - 2040 0.00019231615 -2213.3373 -2213.3373 -3383.4042 3383.4042 - 2050 0.001386137 -2213.3374 -2213.3374 -3383.3846 3383.3846 - 2060 8.0763769e-06 -2213.3374 -2213.3374 -3383.3795 3383.3795 - 2070 2.430109e-06 -2213.3374 -2213.3374 -3383.3895 3383.3895 - 2074 7.4927321e-06 -2213.3374 -2213.3374 -3383.389 3383.389 -Loop time of 0.171854 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23252773 -2213.33738316 -2213.33738323 - Force two-norm initial, final = 0.565454 0.00263471 - Force max component initial, final = 0.0740596 0.000179986 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.1546 (89.9601) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00145626 (0.847384) -Outpt time (%) = 0.00119257 (0.693944) -Other time (%) = 0.014605 (8.49853) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2074 0 -2213.3374 -2213.3374 -3383.3891 3383.3891 - 2075 4.5259997e-09 -2213.3374 -2213.3374 -3383.3891 3383.3891 -Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738323 -2213.33738323 -2213.33738323 - Force two-norm initial, final = 0.00263471 0.00263471 - Force max component initial, final = 0.000179986 0.000179986 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190496 (89.7249) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763616) -Outpt time (%) = 0 (0) -Other time (%) = 0.000201941 (9.51151) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 - 1810 2465.5631 -2040.5253 -2040.5253 13615.378 -13615.378 - 1820 2451.9513 -2040.6037 -2040.6037 14545.602 -14545.602 - 1830 2304.9497 -2031.9924 -2031.9924 17022.799 -17022.799 - 1840 2308.4793 -2033.271 -2033.271 17820.328 -17820.328 - 1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919 -Loop time of 0.123525 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919 - 1869 2401.3035 -2213.2261 -2213.2261 13088.701 -13088.701 -Loop time of 0.045619 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2040.45305639 -2213.20940644 -2213.22614685 - Force two-norm initial, final = 68.8784 0.498302 - Force max component initial, final = 6.4428 0.055075 - Final line search alpha, max atom move = 0.0625 0.00344219 - Iterations, force evaluations = 19 36 - -Pair time (%) = 0.164789 (361.229) -Neigh time (%) = 0.00357294 (7.83213) -Comm time (%) = 0.000858068 (1.88094) -Outpt time (%) = 0.000341654 (0.748929) -Other time (%) = -0.123943 (-271.691) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 1860 0.012509332 -2213.3053 -2213.3053 -3395.982 3395.982 - 1870 0.11029086 -2213.3108 -2213.3108 -3383.1825 3383.1825 - 1880 0.29432279 -2213.3274 -2213.3274 -3389.6284 3389.6284 - 1890 0.091314095 -2213.333 -2213.333 -3388.6071 3388.6071 - 1900 0.00012474056 -2213.3345 -2213.3345 -3388.2262 3388.2262 - 1910 0.012921813 -2213.3352 -2213.3352 -3381.791 3381.791 - 1920 0.030108157 -2213.337 -2213.337 -3386.6434 3386.6434 - 1930 0.0027256778 -2213.3371 -2213.3371 -3383.9274 3383.9274 - 1940 7.0189581e-06 -2213.3373 -2213.3373 -3383.6174 3383.6174 - 1950 0.00031216202 -2213.3373 -2213.3373 -3383.3245 3383.3245 - 1960 0.0014756548 -2213.3373 -2213.3373 -3383.4673 3383.4673 - 1970 0.00014273091 -2213.3373 -2213.3373 -3382.8754 3382.8754 - 1975 0.0028409369 -2213.3374 -2213.3374 -3383.3797 3383.3797 -Loop time of 0.127988 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.33737397 -2213.33738189 - Force two-norm initial, final = 0.399574 0.00683398 - Force max component initial, final = 0.0884404 0.000466123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.114753 (89.6595) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103855 (0.811444) -Outpt time (%) = 0.000894547 (0.698929) -Other time (%) = 0.0113015 (8.83013) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1975 0 -2213.3374 -2213.3374 -3383.3992 3383.3992 - 1976 3.0450618e-08 -2213.3374 -2213.3374 -3383.3992 3383.3992 -Loop time of 0.00218081 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738189 -2213.33738189 -2213.33738189 - Force two-norm initial, final = 0.00683398 0.00683398 - Force max component initial, final = 0.000466123 0.000466123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193381 (88.6739) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.776211) -Outpt time (%) = 0 (0) -Other time (%) = 0.000230074 (10.5499) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1860 2385.1335 -2027.938 -2027.938 15227.697 -15227.697 - 1870 2393.1569 -2029.6467 -2029.6467 14716.083 -14716.083 - 1880 2385.6497 -2030.3734 -2030.3734 13516.022 -13516.022 - 1890 2341.2433 -2028.6675 -2028.6675 13109.785 -13109.785 - 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 -Loop time of 0.123075 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 - 1920 2330.5769 -2213.2799 -2213.2799 12622.962 -12622.962 -Loop time of 0.044199 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.11430569 -2213.26611318 -2213.27987897 - Force two-norm initial, final = 68.8161 1.09634 - Force max component initial, final = 7.08451 0.107427 - Final line search alpha, max atom move = 0.0253616 0.00272451 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.16281 (368.357) -Neigh time (%) = 0.0035851 (8.11127) -Comm time (%) = 0.000924826 (2.09241) -Outpt time (%) = 0.000332117 (0.751413) -Other time (%) = -0.123453 (-279.312) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 1910 0.01258165 -2213.3053 -2213.3053 -3395.9787 3395.9787 - 1920 0.11797569 -2213.3109 -2213.3109 -3382.9893 3382.9893 - 1930 0.00048820273 -2213.3266 -2213.3266 -3391.3489 3391.3489 - 1940 0.00073259693 -2213.3279 -2213.3279 -3382.4623 3382.4623 - 1950 0.022604304 -2213.3291 -2213.3291 -3385.5264 3385.5264 - 1960 0.091044766 -2213.3349 -2213.3349 -3384.3925 3384.3925 - 1970 0.00040566409 -2213.3351 -2213.3351 -3383.0154 3383.0154 - 1980 0.0073206401 -2213.3356 -2213.3356 -3384.0345 3384.0345 - 1990 0.0019854753 -2213.336 -2213.336 -3383.6461 3383.6461 - 2000 0.0010208965 -2213.3361 -2213.3361 -3383.5573 3383.5573 - 2010 0.0078975628 -2213.3366 -2213.3366 -3383.6563 3383.6563 - 2020 4.2198688e-06 -2213.337 -2213.337 -3383.5936 3383.5936 - 2030 6.2921226e-06 -2213.3371 -2213.3371 -3383.3808 3383.3808 - 2040 0.00035924857 -2213.3371 -2213.3371 -3383.4363 3383.4363 - 2050 0.0023806369 -2213.3372 -2213.3372 -3383.3632 3383.3632 - 2060 6.0782174e-07 -2213.3374 -2213.3374 -3383.427 3383.427 - 2065 2.2974437e-05 -2213.3374 -2213.3374 -3383.4013 3383.4013 -Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.33736302 -2213.33736336 - Force two-norm initial, final = 0.399574 0.00549199 - Force max component initial, final = 0.0884404 0.000331624 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.151767 (90.8541) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136209 (0.815404) -Outpt time (%) = 0.00108075 (0.646985) -Other time (%) = 0.0128348 (7.68347) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2065 0 -2213.3374 -2213.3374 -3383.4015 3383.4015 - 2066 1.9665656e-08 -2213.3374 -2213.3374 -3383.4015 3383.4015 -Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736336 -2213.33736336 -2213.33736336 - Force two-norm initial, final = 0.00549199 0.00549199 - Force max component initial, final = 0.000331624 0.000331624 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00202489 (90.1975) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-05 (0.796517) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202179 (9.00595) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 1900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1910 2384.902 -2027.9433 -2027.9433 15225.192 -15225.192 - 1920 2393.7028 -2029.655 -2029.655 14718.865 -14718.865 - 1930 2387.3723 -2030.3441 -2030.3441 13533.119 -13533.119 - 1940 2344.4789 -2028.5644 -2028.5644 13146.372 -13146.372 - 1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756 -Loop time of 0.123272 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756 - 1971 2335.6473 -2213.2898 -2213.2898 12652.314 -12652.314 -Loop time of 0.0498719 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.91328474 -2213.27661277 -2213.28983178 - Force two-norm initial, final = 68.8683 0.445414 - Force max component initial, final = 7.09093 0.105566 - Final line search alpha, max atom move = 0.0499458 0.00527259 - Iterations, force evaluations = 21 41 - -Pair time (%) = 0.168669 (338.203) -Neigh time (%) = 0.00359201 (7.20248) -Comm time (%) = 0.000957489 (1.9199) -Outpt time (%) = 0.000342131 (0.686019) -Other time (%) = -0.123688 (-248.012) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 1960 0.012582158 -2213.3053 -2213.3053 -3395.9786 3395.9786 - 1970 0.11776621 -2213.3109 -2213.3109 -3382.9941 3382.9941 - 1980 0.0004868638 -2213.3266 -2213.3266 -3391.3182 3391.3182 - 1990 0.00072952706 -2213.3279 -2213.3279 -3382.4676 3382.4676 - 2000 0.02241345 -2213.3291 -2213.3291 -3385.5163 3385.5163 - 2010 0.091741775 -2213.3349 -2213.3349 -3384.432 3384.432 - 2020 0.000403446 -2213.3351 -2213.3351 -3382.9954 3382.9954 - 2030 0.0073344487 -2213.3356 -2213.3356 -3384.0344 3384.0344 - 2040 0.0018413035 -2213.336 -2213.336 -3383.6467 3383.6467 - 2050 0.00019925439 -2213.3365 -2213.3365 -3383.2759 3383.2759 - 2060 0.0043932697 -2213.3368 -2213.3368 -3383.3449 3383.3449 - 2070 3.3804855e-06 -2213.3371 -2213.3371 -3383.3639 3383.3639 - 2080 0.00051511369 -2213.3372 -2213.3372 -3383.4563 3383.4563 - 2090 0.0025049713 -2213.3373 -2213.3373 -3383.5165 3383.5165 - 2100 5.6060077e-05 -2213.3374 -2213.3374 -3383.4809 3383.4809 - 2102 8.573268e-05 -2213.3374 -2213.3374 -3383.3954 3383.3954 -Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.3373786 -2213.33737895 - Force two-norm initial, final = 0.399574 0.00360738 - Force max component initial, final = 0.0884404 0.000226998 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.139884 (90.9099) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127029 (0.825558) -Outpt time (%) = 0.0010097 (0.656201) -Other time (%) = 0.0117071 (7.60836) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2102 0 -2213.3374 -2213.3374 -3383.396 3383.396 - 2103 8.4846278e-09 -2213.3374 -2213.3374 -3383.396 3383.396 -Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737895 -2213.33737895 -2213.33737895 - Force two-norm initial, final = 0.00360738 0.00360738 - Force max component initial, final = 0.000226998 0.000226998 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018549 (89.6933) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.830067) -Outpt time (%) = 0 (0) -Other time (%) = 0.00019598 (9.4766) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1960 2388.3651 -2027.9062 -2027.9062 15255.538 -15255.538 - 1970 2399.3136 -2029.4673 -2029.4673 14784.443 -14784.443 - 1980 2395.1766 -2029.9925 -2029.9925 13623 -13623 - 1990 2354.4877 -2028.0489 -2028.0489 13249.26 -13249.26 - 2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73 -Loop time of 0.125179 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 Mbytes -Step Temp PotEng pe Press press - 2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73 - 2020 2346.7559 -2213.2064 -2213.2064 12719.84 -12719.84 -Loop time of 0.0426149 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.17233083 -2213.18820739 -2213.20642055 - Force two-norm initial, final = 69.0069 0.866312 - Force max component initial, final = 7.10913 0.239549 - Final line search alpha, max atom move = 0.0718511 0.0172118 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.163367 (383.355) -Neigh time (%) = 0.0036304 (8.51908) -Comm time (%) = 0.000835419 (1.96039) -Outpt time (%) = 0.00033617 (0.788855) -Other time (%) = -0.125554 (-294.623) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 2010 0.012577007 -2213.3053 -2213.3053 -3395.9789 3395.9789 - 2020 0.11710939 -2213.3109 -2213.3109 -3383.011 3383.011 - 2030 0.00048825121 -2213.3266 -2213.3266 -3391.3415 3391.3415 - 2040 0.00046346756 -2213.3282 -2213.3282 -3380.7068 3380.7068 - 2050 0.023218103 -2213.3294 -2213.3294 -3386.3356 3386.3356 - 2060 0.0019071422 -2213.3321 -2213.3321 -3383.0691 3383.0691 - 2070 0.029306801 -2213.334 -2213.334 -3383.062 3383.062 - 2080 9.1000327e-05 -2213.3346 -2213.3346 -3384.4088 3384.4088 - 2090 0.0052134226 -2213.3349 -2213.3349 -3383.2858 3383.2858 - 2100 0.025348399 -2213.3365 -2213.3365 -3382.8533 3382.8533 - 2110 0.0001047405 -2213.3373 -2213.3373 -3382.1424 3382.1424 - 2120 3.9504633e-05 -2213.3373 -2213.3373 -3383.7082 3383.7082 - 2130 7.8923352e-06 -2213.3373 -2213.3373 -3383.2893 3383.2893 - 2140 0.00017512462 -2213.3373 -2213.3373 -3383.4335 3383.4335 - 2150 0.00085867249 -2213.3373 -2213.3373 -3383.3731 3383.3731 - 2160 9.6881847e-07 -2213.3374 -2213.3374 -3383.3976 3383.3976 - 2170 3.1269136e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005 - 2171 3.9721544e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 -Loop time of 0.166175 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.33738132 -2213.33738183 - Force two-norm initial, final = 0.399574 0.00295597 - Force max component initial, final = 0.0884404 0.000200366 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.150536 (90.5888) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00140452 (0.845208) -Outpt time (%) = 0.0011394 (0.685665) -Other time (%) = 0.0130951 (7.88034) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2171 0 -2213.3374 -2213.3374 -3383.3998 3383.3998 - 2172 5.6970525e-09 -2213.3374 -2213.3374 -3383.3998 3383.3998 -Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738183 -2213.33738183 -2213.33738183 - Force two-norm initial, final = 0.00295597 0.00295597 - Force max component initial, final = 0.000200366 0.000200366 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185394 (89.7403) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.715522) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197172 (9.54414) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2010 2392.2741 -2027.8625 -2027.8625 15290.091 -15290.091 - 2020 2405.1249 -2029.2577 -2029.2577 14854.426 -14854.426 - 2030 2402.8044 -2029.625 -2029.625 13712.054 -13712.054 - 2040 2363.8517 -2027.5395 -2027.5395 13343.525 -13343.525 - 2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021 -Loop time of 0.118181 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 Mbytes -Step Temp PotEng pe Press press - 2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021 - 2071 2356.5562 -2213.2905 -2213.2905 12799.501 -12799.501 -Loop time of 0.0454018 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.46058535 -2213.27623426 -2213.29054963 - Force two-norm initial, final = 69.1331 0.574041 - Force max component initial, final = 7.1259 0.0611461 - Final line search alpha, max atom move = 0.125 0.00764326 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.159328 (350.928) -Neigh time (%) = 0.00342751 (7.54927) -Comm time (%) = 0.000854492 (1.88207) -Outpt time (%) = 0.000328064 (0.722579) -Other time (%) = -0.118536 (-261.082) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 2060 0.01257795 -2213.3053 -2213.3053 -3395.9788 3395.9788 - 2070 0.1175054 -2213.3109 -2213.3109 -3383.0022 3383.0022 - 2080 0.00048423328 -2213.3266 -2213.3266 -3391.2926 3391.2926 - 2090 0.00073109252 -2213.3279 -2213.3279 -3382.4854 3382.4854 - 2100 0.022401775 -2213.3291 -2213.3291 -3385.5123 3385.5123 - 2110 0.092885543 -2213.3349 -2213.3349 -3384.4681 3384.4681 - 2120 0.00040446261 -2213.3351 -2213.3351 -3382.973 3382.973 - 2130 0.0072973283 -2213.3356 -2213.3356 -3384.0572 3384.0572 - 2140 0.0018741488 -2213.336 -2213.336 -3383.6496 3383.6496 - 2150 0.00097839441 -2213.3361 -2213.3361 -3383.56 3383.56 - 2160 0.0080507798 -2213.3366 -2213.3366 -3383.6623 3383.6623 - 2170 0.00049564078 -2213.3373 -2213.3373 -3383.5021 3383.5021 - 2180 2.7506178e-06 -2213.3373 -2213.3373 -3383.5173 3383.5173 - 2190 2.4911521e-07 -2213.3373 -2213.3373 -3383.3677 3383.3677 - 2200 4.2610404e-05 -2213.3373 -2213.3373 -3383.3935 3383.3935 - 2210 0.00033680065 -2213.3373 -2213.3373 -3383.3758 3383.3758 - 2213 0.00049924327 -2213.3374 -2213.3374 -3383.3909 3383.3909 -Loop time of 0.158592 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.33735797 -2213.33736284 - Force two-norm initial, final = 0.399574 0.00561522 - Force max component initial, final = 0.0884404 0.000357012 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.143466 (90.4623) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00132322 (0.834356) -Outpt time (%) = 0.00105596 (0.665831) -Other time (%) = 0.0127468 (8.03748) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2213 0 -2213.3374 -2213.3374 -3383.3944 3383.3944 - 2214 2.0558068e-08 -2213.3374 -2213.3374 -3383.3944 3383.3944 -Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736284 -2213.33736284 -2213.33736284 - Force two-norm initial, final = 0.00561522 0.00561522 - Force max component initial, final = 0.000357012 0.000357012 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185299 (89.3025) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.827301) -Outpt time (%) = 0 (0) -Other time (%) = 0.000204802 (9.87016) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 - 1910 2386.1233 -2033.1075 -2033.1075 14018.346 -14018.346 - 1920 2318.5336 -2028.9113 -2028.9113 13323.141 -13323.141 - 1930 2318.1419 -2029.0372 -2029.0372 11467.389 -11467.389 - 1940 2373.9655 -2032.7773 -2032.7773 11821.411 -11821.411 - 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 -Loop time of 0.118744 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 - 1969 2293.0247 -2213.2565 -2213.2565 12350.865 -12350.865 -Loop time of 0.039655 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.428723 -2213.23816186 -2213.25647359 - Force two-norm initial, final = 69.824 0.728571 - Force max component initial, final = 5.73099 0.0742721 - Final line search alpha, max atom move = 0.116144 0.00862627 - Iterations, force evaluations = 19 32 - -Pair time (%) = 0.154993 (390.853) -Neigh time (%) = 0.00272703 (6.8769) -Comm time (%) = 0.000790596 (1.99369) -Outpt time (%) = 0.000329018 (0.829701) -Other time (%) = -0.119184 (-300.554) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 - 1960 0.089798993 -2213.2851 -2213.2851 -3384.0482 3384.0482 - 1970 0.35054602 -2213.3041 -2213.3041 -3386.5657 3386.5657 - 1980 0.38139505 -2213.3166 -2213.3166 -3380.904 3380.904 - 1990 0.00141808 -2213.328 -2213.328 -3383.2025 3383.2025 - 2000 0.030463902 -2213.3306 -2213.3306 -3384.6769 3384.6769 - 2010 0.19512733 -2213.3342 -2213.3342 -3382.1905 3382.1905 - 2020 0.033860954 -2213.3355 -2213.3355 -3383.3394 3383.3394 - 2030 0.00057221629 -2213.3358 -2213.3358 -3383.4396 3383.4396 - 2040 0.0032483579 -2213.3361 -2213.3361 -3383.6084 3383.6084 - 2050 0.02371863 -2213.3365 -2213.3365 -3383.3167 3383.3167 - 2060 0.00076148846 -2213.3369 -2213.3369 -3383.3801 3383.3801 - 2070 0.0026283471 -2213.337 -2213.337 -3383.4236 3383.4236 - 2080 0.0025801338 -2213.3368 -2213.3368 -3383.1589 3383.1589 - 2090 0.0045004557 -2213.3373 -2213.3373 -3383.3335 3383.3335 - 2100 0.00053098031 -2213.3374 -2213.3374 -3383.3908 3383.3908 - 2110 4.0479124e-05 -2213.3374 -2213.3374 -3383.3971 3383.3971 - 2115 5.3657591e-05 -2213.3374 -2213.3374 -3383.3922 3383.3922 -Loop time of 0.15833 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27987897 -2213.33735967 -2213.33735989 - Force two-norm initial, final = 1.09634 0.00819699 - Force max component initial, final = 0.107427 0.000627407 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.14494 (91.5428) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00135565 (0.856217) -Outpt time (%) = 0.00105953 (0.669192) -Other time (%) = 0.0109751 (6.9318) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2115 0 -2213.3374 -2213.3374 -3383.3925 3383.3925 - 2116 4.3808385e-08 -2213.3374 -2213.3374 -3383.3925 3383.3925 -Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735989 -2213.33735989 -2213.33735989 - Force two-norm initial, final = 0.00819699 0.00819699 - Force max component initial, final = 0.000627407 0.000627407 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185084 (89.6317) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.819767) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197172 (9.54855) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 1960 2400.3962 -2027.7707 -2027.7707 15362.094 -15362.094 - 1970 2416.8675 -2028.8232 -2028.8232 14997.324 -14997.324 - 1980 2417.9366 -2028.8796 -2028.8796 13889.505 -13889.505 - 1990 2382.1743 -2026.5253 -2026.5253 13526.515 -13526.515 - 2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201 -Loop time of 0.118187 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201 - 2020 2375.3325 -2213.2902 -2213.2902 12919.308 -12919.308 -Loop time of 0.0416911 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.05508127 -2213.26923542 -2213.2902385 - Force two-norm initial, final = 69.3767 0.448253 - Force max component initial, final = 7.15832 0.0537995 - Final line search alpha, max atom move = 0.0625 0.00336247 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.155724 (373.519) -Neigh time (%) = 0.00340915 (8.17717) -Comm time (%) = 0.000827312 (1.98439) -Outpt time (%) = 0.000326872 (0.784033) -Other time (%) = -0.118596 (-284.465) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 - 2010 0.089526045 -2213.2851 -2213.2851 -3384.0492 3384.0492 - 2020 0.33679048 -2213.304 -2213.304 -3386.658 3386.658 - 2030 0.3871429 -2213.3168 -2213.3168 -3380.9085 3380.9085 - 2040 0.0017170298 -2213.3276 -2213.3276 -3382.8618 3382.8618 - 2050 0.033419894 -2213.3305 -2213.3305 -3384.7078 3384.7078 - 2060 0.023866008 -2213.3319 -2213.3319 -3384.1273 3384.1273 - 2070 0.035501457 -2213.3332 -2213.3332 -3384.0082 3384.0082 - 2080 0.00012941843 -2213.3353 -2213.3353 -3383.7088 3383.7088 - 2090 0.0041361153 -2213.3356 -2213.3356 -3383.4212 3383.4212 - 2100 0.0267792 -2213.3365 -2213.3365 -3383.1166 3383.1166 - 2110 0.00053106292 -2213.3367 -2213.3367 -3383.5092 3383.5092 - 2120 0.0029813728 -2213.3369 -2213.3369 -3383.4207 3383.4207 - 2130 0.0019540947 -2213.3369 -2213.3369 -3383.489 3383.489 - 2140 0.0032204501 -2213.3373 -2213.3373 -3383.4041 3383.4041 - 2150 0.00038263397 -2213.3373 -2213.3373 -3383.3968 3383.3968 - 2159 2.7004657e-05 -2213.3373 -2213.3373 -3383.3949 3383.3949 -Loop time of 0.153496 on 1 procs for 159 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27987897 -2213.33734307 -2213.33734345 - Force two-norm initial, final = 1.09634 0.00938811 - Force max component initial, final = 0.107427 0.000719439 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 159 159 - -Pair time (%) = 0.13966 (90.9863) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00131273 (0.855223) -Outpt time (%) = 0.00100398 (0.654076) -Other time (%) = 0.011519 (7.5044) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3373 -2213.3373 -3383.3951 3383.3951 - 2160 5.7465197e-08 -2213.3373 -2213.3373 -3383.3951 3383.3951 -Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734345 -2213.33734345 -2213.33734345 - Force two-norm initial, final = 0.00938811 0.00938811 - Force max component initial, final = 0.000719439 0.000719439 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198722 (90.4504) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-05 (0.81389) -Outpt time (%) = 0 (0) -Other time (%) = 0.000191927 (8.73576) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2010 2400.1898 -2027.773 -2027.773 15360.268 -15360.268 - 2020 2416.564 -2028.8343 -2028.8343 14993.652 -14993.652 - 2030 2417.5428 -2028.8988 -2028.8988 13884.891 -13884.891 - 2040 2381.7033 -2026.5516 -2026.5516 13521.77 -13521.77 - 2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284 -Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284 - 2070 2374.8563 -2213.29 -2213.29 12916.857 -12916.857 -Loop time of 0.041703 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.09120485 -2213.26876411 -2213.29001156 - Force two-norm initial, final = 69.3705 0.458918 - Force max component initial, final = 7.1575 0.0754693 - Final line search alpha, max atom move = 0.0565998 0.00427155 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.155892 (373.815) -Neigh time (%) = 0.00341225 (8.18226) -Comm time (%) = 0.000826359 (1.98153) -Outpt time (%) = 0.000324965 (0.779236) -Other time (%) = -0.118752 (-284.758) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 - 2060 0.089480995 -2213.2851 -2213.2851 -3384.0493 3384.0493 - 2070 0.33703029 -2213.304 -2213.304 -3386.655 3386.655 - 2080 0.38501584 -2213.3169 -2213.3169 -3380.9459 3380.9459 - 2090 0.0017233146 -2213.3275 -2213.3275 -3382.868 3382.868 - 2100 0.00016532547 -2213.331 -2213.331 -3384.8291 3384.8291 - 2110 0.013266819 -2213.3318 -2213.3318 -3384.2262 3384.2262 - 2120 0.037531307 -2213.3337 -2213.3337 -3383.7845 3383.7845 - 2130 0.011084682 -2213.3367 -2213.3367 -3383.3758 3383.3758 - 2140 0.0016642793 -2213.3368 -2213.3368 -3383.4139 3383.4139 - 2150 0.00049804307 -2213.337 -2213.337 -3383.3952 3383.3952 - 2160 0.0011252515 -2213.3372 -2213.3372 -3383.3959 3383.3959 - 2170 0.0017296371 -2213.3372 -2213.3372 -3383.3828 3383.3828 - 2180 2.0592922e-05 -2213.3373 -2213.3373 -3383.4107 3383.4107 - 2190 0.00019775981 -2213.3373 -2213.3373 -3383.4016 3383.4016 - 2200 0.0011653035 -2213.3373 -2213.3373 -3383.3818 3383.3818 - 2210 7.5589841e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 - 2212 0.00016582621 -2213.3374 -2213.3374 -3383.3931 3383.3931 -Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27987897 -2213.33737527 -2213.33737742 - Force two-norm initial, final = 1.09634 0.00973849 - Force max component initial, final = 0.107427 0.00063591 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.142341 (91.004) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00131559 (0.841109) -Outpt time (%) = 0.00105691 (0.675722) -Other time (%) = 0.0116982 (7.47913) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942 - 2213 6.1834731e-08 -2213.3374 -2213.3374 -3383.3942 3383.3942 -Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737742 -2213.33737742 -2213.33737742 - Force two-norm initial, final = 0.00973849 0.00973849 - Force max component initial, final = 0.00063591 0.00063591 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (89.5441) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-05 (0.865551) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198126 (9.59031) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 - 1960 2300.0331 -2027.7945 -2027.7945 14226.632 -14226.632 - 1970 2455.4983 -2037.8638 -2037.8638 14551.019 -14551.019 - 1980 2507.082 -2041.1655 -2041.1655 15111.17 -15111.17 - 1990 2363.0795 -2031.67 -2031.67 16304.241 -16304.241 - 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 -Loop time of 0.117715 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 - 2021 2362.8664 -2213.2798 -2213.2798 12839.099 -12839.099 -Loop time of 0.0524771 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2031.65019106 -2213.25849857 -2213.27981778 - Force two-norm initial, final = 69.5086 0.442343 - Force max component initial, final = 6.3003 0.046303 - Final line search alpha, max atom move = 0.0625 0.00289394 - Iterations, force evaluations = 21 46 - -Pair time (%) = 0.166555 (317.387) -Neigh time (%) = 0.00271487 (5.17344) -Comm time (%) = 0.000901461 (1.71782) -Outpt time (%) = 0.000334978 (0.638332) -Other time (%) = -0.11803 (-224.916) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 - 2010 0.0402204 -2213.2588 -2213.2588 -3396.7723 3396.7723 - 2020 0.20962112 -2213.2703 -2213.2703 -3388.3432 3388.3432 - 2030 0.54795713 -2213.2971 -2213.2971 -3388.5408 3388.5408 - 2040 0.65353303 -2213.3323 -2213.3323 -3377.6178 3377.6178 - 2050 0.00027749426 -2213.3349 -2213.3349 -3383.9306 3383.9306 - 2060 0.005497323 -2213.3352 -2213.3352 -3383.1332 3383.1332 - 2070 0.024055062 -2213.3364 -2213.3364 -3383.5303 3383.5303 - 2080 0.00066007129 -2213.3366 -2213.3366 -3382.5348 3382.5348 - 2090 0.00035210996 -2213.3372 -2213.3372 -3383.6694 3383.6694 - 2100 0.00056169628 -2213.3372 -2213.3372 -3383.2918 3383.2918 - 2110 0.00051869862 -2213.3373 -2213.3373 -3383.4892 3383.4892 - 2120 9.6887919e-06 -2213.3373 -2213.3373 -3383.4638 3383.4638 - 2130 0.00020183448 -2213.3373 -2213.3373 -3383.3809 3383.3809 - 2132 0.00043240251 -2213.3374 -2213.3374 -3383.414 3383.414 -Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25647359 -2213.33735031 -2213.33735341 - Force two-norm initial, final = 0.728571 0.00943189 - Force max component initial, final = 0.0742721 0.000681707 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.116164 (91.2694) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108004 (0.848577) -Outpt time (%) = 0.000867367 (0.681484) -Other time (%) = 0.00916457 (7.20054) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2132 0 -2213.3374 -2213.3374 -3383.417 3383.417 - 2133 5.8002403e-08 -2213.3374 -2213.3374 -3383.417 3383.417 -Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735341 -2213.33735341 -2213.33735341 - Force two-norm initial, final = 0.00943189 0.00943189 - Force max component initial, final = 0.000681707 0.000681707 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (89.1072) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.815811) -Outpt time (%) = 0 (0) -Other time (%) = 0.000209093 (10.077) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2010 2400.2431 -2027.7722 -2027.7722 15360.769 -15360.769 - 2020 2416.597 -2028.8316 -2028.8316 14994.246 -14994.246 - 2030 2417.5641 -2028.8963 -2028.8963 13885.17 -13885.17 - 2040 2381.7343 -2026.5496 -2026.5496 13521.836 -13521.836 - 2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437 -Loop time of 0.118284 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437 - 2070 2374.8798 -2213.2902 -2213.2902 12916.783 -12916.783 -Loop time of 0.0418019 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.08804744 -2213.26883404 -2213.29017544 - Force two-norm initial, final = 69.3709 0.457325 - Force max component initial, final = 7.15756 0.0722144 - Final line search alpha, max atom move = 0.0576956 0.00416645 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.1559 (372.95) -Neigh time (%) = 0.00342107 (8.184) -Comm time (%) = 0.000842333 (2.01506) -Outpt time (%) = 0.000334978 (0.801346) -Other time (%) = -0.118697 (-283.95) - -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: 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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 - 2060 0.040185913 -2213.2588 -2213.2588 -3396.7728 3396.7728 - 2070 0.20792304 -2213.2703 -2213.2703 -3388.3771 3388.3771 - 2080 0.5581865 -2213.2974 -2213.2974 -3388.4279 3388.4279 - 2090 0.70070894 -2213.3324 -2213.3324 -3377.5344 3377.5344 - 2100 0.00028634356 -2213.335 -2213.335 -3383.9311 3383.9311 - 2110 0.0053384847 -2213.3353 -2213.3353 -3383.1184 3383.1184 - 2120 0.025776366 -2213.3365 -2213.3365 -3383.4063 3383.4063 - 2130 0.00014035609 -2213.3371 -2213.3371 -3383.4382 3383.4382 - 2140 0.0013868839 -2213.3372 -2213.3372 -3383.4745 3383.4745 - 2150 0.00046597722 -2213.3373 -2213.3373 -3383.4135 3383.4135 - 2159 9.0614671e-05 -2213.3373 -2213.3373 -3383.4108 3383.4108 -Loop time of 0.108774 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25647359 -2213.33731674 -2213.33731774 - Force two-norm initial, final = 0.728571 0.00944359 - Force max component initial, final = 0.0742721 0.000722584 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0990951 (91.1019) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00090003 (0.827432) -Outpt time (%) = 0.000680208 (0.625341) -Other time (%) = 0.0080986 (7.44535) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3373 -2213.3373 -3383.4114 3383.4114 - 2160 5.8146453e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114 -Loop time of 0.00225782 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731774 -2213.33731774 -2213.33731774 - Force two-norm initial, final = 0.00944359 0.00944359 - Force max component initial, final = 0.000722584 0.000722584 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00204301 (90.4857) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.718057) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198603 (8.7962) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2060 2400.0608 -2027.7744 -2027.7744 15359.132 -15359.132 - 2070 2416.3695 -2028.8412 -2028.8412 14991.319 -14991.319 - 2080 2417.2935 -2028.911 -2028.911 13881.951 -13881.951 - 2090 2381.4038 -2026.5682 -2026.5682 13518.748 -13518.748 - 2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119 -Loop time of 0.121052 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119 - 2120 2374.5485 -2213.2888 -2213.2888 12916.272 -12916.272 -Loop time of 0.0428419 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.11414338 -2213.26827303 -2213.28880437 - Force two-norm initial, final = 69.3665 0.481723 - Force max component initial, final = 7.15697 0.0941874 - Final line search alpha, max atom move = 0.0508178 0.0047864 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.159572 (372.467) -Neigh time (%) = 0.00351381 (8.20181) -Comm time (%) = 0.000887632 (2.07188) -Outpt time (%) = 0.000361919 (0.844779) -Other time (%) = -0.121494 (-283.586) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 - 2110 0.040169377 -2213.2588 -2213.2588 -3396.773 3396.773 - 2120 0.20792901 -2213.2703 -2213.2703 -3388.3831 3388.3831 - 2130 0.55764992 -2213.2975 -2213.2975 -3388.3819 3388.3819 - 2140 0.70919413 -2213.3324 -2213.3324 -3377.5435 3377.5435 - 2150 0.00028111012 -2213.335 -2213.335 -3383.9212 3383.9212 - 2160 0.0052447167 -2213.3353 -2213.3353 -3383.1227 3383.1227 - 2170 0.026323491 -2213.3365 -2213.3365 -3383.3596 3383.3596 - 2180 0.00018182839 -2213.3371 -2213.3371 -3383.3829 3383.3829 - 2190 0.0014748023 -2213.3372 -2213.3372 -3383.5115 3383.5115 - 2200 0.00049367433 -2213.3373 -2213.3373 -3383.4133 3383.4133 - 2208 7.4582553e-05 -2213.3373 -2213.3373 -3383.4109 3383.4109 -Loop time of 0.106914 on 1 procs for 108 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25647359 -2213.33731862 -2213.33731957 - Force two-norm initial, final = 0.728571 0.00986238 - Force max component initial, final = 0.0742721 0.000804563 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 108 108 - -Pair time (%) = 0.0974841 (91.1799) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00090003 (0.841826) -Outpt time (%) = 0.000727654 (0.680597) -Other time (%) = 0.00780225 (7.29768) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2208 0 -2213.3373 -2213.3373 -3383.4114 3383.4114 - 2209 6.3418029e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114 -Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731957 -2213.33731957 -2213.33731957 - Force two-norm initial, final = 0.00986238 0.00986238 - Force max component initial, final = 0.000804563 0.000804563 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190401 (89.6397) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763273) -Outpt time (%) = 0 (0) -Other time (%) = 0.000203848 (9.59704) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 - 2010 2409.2352 -2034.6764 -2034.6764 14624.806 -14624.806 - 2020 2402.5627 -2034.221 -2034.221 14088.058 -14088.058 - 2030 2315.7207 -2028.451 -2028.451 15229.751 -15229.751 - 2040 2325.3678 -2028.9845 -2028.9845 13918.476 -13918.476 - 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 -Loop time of 0.121296 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 - 2070 2250.442 -2213.2721 -2213.2721 12069.702 -12069.702 -Loop time of 0.0520129 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.80198714 -2213.25373538 -2213.27206662 - Force two-norm initial, final = 70.2811 0.382241 - Force max component initial, final = 5.8956 0.0342369 - Final line search alpha, max atom move = 0.0625 0.00213981 - Iterations, force evaluations = 20 43 - -Pair time (%) = 0.168869 (324.668) -Neigh time (%) = 0.00350714 (6.74282) -Comm time (%) = 0.000915289 (1.75973) -Outpt time (%) = 0.000330925 (0.636236) -Other time (%) = -0.12161 (-233.807) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 - 2060 0.015140077 -2213.2807 -2213.2807 -3389.174 3389.174 - 2070 0.11182648 -2213.287 -2213.287 -3388.4167 3388.4167 - 2080 0.42646189 -2213.309 -2213.309 -3383.4309 3383.4309 - 2090 0.21983114 -2213.3345 -2213.3345 -3381.4957 3381.4957 - 2100 8.5472427e-05 -2213.3358 -2213.3358 -3382.831 3382.831 - 2110 0.0063213538 -2213.3362 -2213.3362 -3383.422 3383.422 - 2120 0.01483246 -2213.3369 -2213.3369 -3383.176 3383.176 - 2130 0.00016721498 -2213.3371 -2213.3371 -3383.2343 3383.2343 - 2140 0.0011428101 -2213.3372 -2213.3372 -3383.6062 3383.6062 - 2150 0.00059660355 -2213.3373 -2213.3373 -3383.7276 3383.7276 - 2160 0.00028055067 -2213.3373 -2213.3373 -3383.3542 3383.3542 - 2168 0.00055182581 -2213.3373 -2213.3373 -3383.3891 3383.3891 -Loop time of 0.11694 on 1 procs for 118 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27981778 -2213.33733697 -2213.33734281 - Force two-norm initial, final = 0.442343 0.00808502 - Force max component initial, final = 0.046303 0.000714869 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 118 118 - -Pair time (%) = 0.106661 (91.2099) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000986814 (0.843864) -Outpt time (%) = 0.000745058 (0.637128) -Other time (%) = 0.00854731 (7.30914) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2168 0 -2213.3373 -2213.3373 -3383.3929 3383.3929 - 2169 4.2619723e-08 -2213.3373 -2213.3373 -3383.3929 3383.3929 -Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734281 -2213.33734281 -2213.33734281 - Force two-norm initial, final = 0.00808502 0.00808502 - Force max component initial, final = 0.000714869 0.000714869 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188971 (90.2425) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.751452) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188589 (9.00603) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2060 2403.8429 -2027.7324 -2027.7324 15392.529 -15392.529 - 2070 2422.0943 -2028.6376 -2028.6376 15059.893 -15059.893 - 2080 2424.9659 -2028.5491 -2028.5491 13971.057 -13971.057 - 2090 2391.0266 -2026.0577 -2026.0577 13616.145 -13616.145 - 2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017 -Loop time of 0.121136 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017 - 2121 2384.9607 -2213.2998 -2213.2998 12992.24 -12992.24 -Loop time of 0.04548 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.38936108 -2213.28655773 -2213.29978933 - Force two-norm initial, final = 69.4962 0.501882 - Force max component initial, final = 7.17405 0.0831584 - Final line search alpha, max atom move = 0.0900024 0.00748446 - Iterations, force evaluations = 21 37 - -Pair time (%) = 0.162301 (356.863) -Neigh time (%) = 0.00351214 (7.72239) -Comm time (%) = 0.000855207 (1.8804) -Outpt time (%) = 0.000330687 (0.727103) -Other time (%) = -0.121519 (-267.193) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 - 2110 0.015247071 -2213.2807 -2213.2807 -3389.1734 3389.1734 - 2120 0.12217143 -2213.2871 -2213.2871 -3388.3274 3388.3274 - 2130 0.4139416 -2213.3091 -2213.3091 -3383.4812 3383.4812 - 2140 0.1429635 -2213.3343 -2213.3343 -3381.7382 3381.7382 - 2150 0.00013487513 -2213.3353 -2213.3353 -3383.0778 3383.0778 - 2160 0.0055796304 -2213.3356 -2213.3356 -3383.4329 3383.4329 - 2170 0.020101591 -2213.3367 -2213.3367 -3383.2801 3383.2801 - 2180 7.6845271e-05 -2213.3369 -2213.3369 -3383.3498 3383.3498 - 2190 0.0013404791 -2213.337 -2213.337 -3383.5307 3383.5307 - 2200 7.6970372e-05 -2213.3372 -2213.3372 -3383.4713 3383.4713 - 2210 0.00010030954 -2213.3372 -2213.3372 -3383.3773 3383.3773 - 2220 0.00074778874 -2213.3373 -2213.3373 -3383.3885 3383.3885 - 2224 0.0012777487 -2213.3373 -2213.3373 -3383.378 3383.378 -Loop time of 0.124164 on 1 procs for 124 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27981778 -2213.33730904 -2213.33732305 - Force two-norm initial, final = 0.442343 0.00954409 - Force max component initial, final = 0.046303 0.00079022 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 124 124 - -Pair time (%) = 0.111735 (89.9897) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00102997 (0.829523) -Outpt time (%) = 0.000808477 (0.651137) -Other time (%) = 0.0105908 (8.52969) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2224 0 -2213.3373 -2213.3373 -3383.3868 3383.3868 - 2225 5.9390637e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868 -Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732305 -2213.33732305 -2213.33732305 - Force two-norm initial, final = 0.00954409 0.00954409 - Force max component initial, final = 0.00079022 0.00079022 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188494 (89.8001) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.806452) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197172 (9.39346) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2110 2403.537 -2027.7363 -2027.7363 15389.741 -15389.741 - 2120 2421.8017 -2028.6533 -2028.6533 15055.673 -15055.673 - 2130 2424.769 -2028.5686 -2028.5686 13968.193 -13968.193 - 2140 2391.0061 -2026.073 -2026.073 13616.639 -13616.639 - 2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496 -Loop time of 0.121117 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496 - 2171 2385.3126 -2213.2996 -2213.2996 12998.792 -12998.792 -Loop time of 0.0464489 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.39919702 -2213.29040528 -2213.2995822 - Force two-norm initial, final = 69.4977 0.539456 - Force max component initial, final = 7.17415 0.0621745 - Final line search alpha, max atom move = 0.0625 0.00388591 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.163239 (351.437) -Neigh time (%) = 0.00348902 (7.51151) -Comm time (%) = 0.000884533 (1.90431) -Outpt time (%) = 0.000334978 (0.721175) -Other time (%) = -0.121499 (-261.574) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 - 2160 0.015293866 -2213.2807 -2213.2807 -3389.1731 3389.1731 - 2170 0.12397588 -2213.2872 -2213.2872 -3388.3103 3388.3103 - 2180 0.40345462 -2213.3089 -2213.3089 -3383.5229 3383.5229 - 2190 0.04210966 -2213.3326 -2213.3326 -3383.5431 3383.5431 - 2200 0.014267555 -2213.3334 -2213.3334 -3383.4702 3383.4702 - 2210 0.00017537298 -2213.3361 -2213.3361 -3383.4039 3383.4039 - 2220 0.00074141988 -2213.3362 -2213.3362 -3383.5631 3383.5631 - 2230 0.0065774374 -2213.3366 -2213.3366 -3383.4722 3383.4722 - 2240 4.5284455e-06 -2213.337 -2213.337 -3383.4404 3383.4404 - 2250 0.00067489139 -2213.337 -2213.337 -3383.4185 3383.4185 - 2260 0.0038952186 -2213.3373 -2213.3373 -3383.3619 3383.3619 - 2270 7.1072648e-05 -2213.3374 -2213.3374 -3383.379 3383.379 - 2273 0.00017620227 -2213.3374 -2213.3374 -3383.3956 3383.3956 -Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27981778 -2213.3373686 -2213.33736938 - Force two-norm initial, final = 0.442343 0.00518745 - Force max component initial, final = 0.046303 0.000452166 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.111289 (90.8383) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105667 (0.862498) -Outpt time (%) = 0.000799656 (0.652712) -Other time (%) = 0.00936794 (7.6465) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2273 0 -2213.3374 -2213.3374 -3383.3968 3383.3968 - 2274 1.754512e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968 -Loop time of 0.00209618 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736938 -2213.33736938 -2213.33736938 - Force two-norm initial, final = 0.00518745 0.00518745 - Force max component initial, final = 0.000452166 0.000452166 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188255 (89.8089) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.750682) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197887 (9.4404) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 - 2060 2322.3824 -2028.1449 -2028.1449 11959.605 -11959.605 - 2070 2355.1093 -2029.7148 -2029.7148 13402.637 -13402.637 - 2080 2352.859 -2028.8575 -2028.8575 15126.587 -15126.587 - 2090 2335.2325 -2026.8255 -2026.8255 16333.123 -16333.123 - 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 -Loop time of 0.121003 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 - 2122 2385.5796 -2213.292 -2213.292 12997.144 -12997.144 -Loop time of 0.0578039 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.09912566 -2213.27505207 -2213.29197485 - Force two-norm initial, final = 69.3124 0.371787 - Force max component initial, final = 5.40145 0.0378453 - Final line search alpha, max atom move = 0.0625 0.00236533 - Iterations, force evaluations = 22 50 - -Pair time (%) = 0.175043 (302.822) -Neigh time (%) = 0.00276613 (4.78538) -Comm time (%) = 0.000932217 (1.61272) -Outpt time (%) = 0.000331879 (0.574146) -Other time (%) = -0.121269 (-209.794) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 - 2110 0.011583264 -2213.2727 -2213.2727 -3386.5621 3386.5621 - 2120 0.10972545 -2213.2788 -2213.2788 -3386.8424 3386.8424 - 2130 0.53574361 -2213.3065 -2213.3065 -3380.623 3380.623 - 2140 0.035088748 -2213.3327 -2213.3327 -3381.7998 3381.7998 - 2150 0.015265484 -2213.3352 -2213.3352 -3384.2044 3384.2044 - 2160 0.0030407847 -2213.3365 -2213.3365 -3384.4061 3384.4061 - 2170 0.00073892874 -2213.3366 -2213.3366 -3384.0983 3384.0983 - 2180 0.006518568 -2213.337 -2213.337 -3383.7702 3383.7702 - 2190 0.00030577167 -2213.3373 -2213.3373 -3383.167 3383.167 - 2200 0.00017752375 -2213.3374 -2213.3374 -3383.2041 3383.2041 - 2210 2.0283671e-05 -2213.3374 -2213.3374 -3383.2659 3383.2659 - 2212 3.9638448e-05 -2213.3374 -2213.3374 -3383.271 3383.271 -Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27206662 -2213.33737374 -2213.33737425 - Force two-norm initial, final = 0.382241 0.00623353 - Force max component initial, final = 0.0342369 0.00059889 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.101579 (91.4377) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000977755 (0.880139) -Outpt time (%) = 0.000729322 (0.65651) -Other time (%) = 0.00780487 (7.02566) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3374 -2213.3374 -3383.2713 3383.2713 - 2213 2.5334742e-08 -2213.3374 -2213.3374 -3383.2713 3383.2713 -Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737425 -2213.33737425 -2213.33737425 - Force two-norm initial, final = 0.00623353 0.00623353 - Force max component initial, final = 0.00059889 0.00059889 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00189996 (89.7006) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.754165) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202179 (9.54525) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2110 2415.725 -2027.6055 -2027.6055 15496.569 -15496.569 - 2120 2441.7261 -2027.9894 -2027.9894 15288.321 -15288.321 - 2130 2452.9587 -2027.3177 -2027.3177 14291.578 -14291.578 - 2140 2427.8401 -2024.2163 -2024.2163 13996.297 -13996.297 - 2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153 -Loop time of 0.12111 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153 - 2174 2426.9839 -2213.2897 -2213.2897 13280.606 -13280.606 -Loop time of 0.0577791 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.68951814 -2213.27958023 -2213.28972983 - Force two-norm initial, final = 69.9986 0.295984 - Force max component initial, final = 7.23922 0.0346466 - Final line search alpha, max atom move = 0.0468344 0.00162265 - Iterations, force evaluations = 24 50 - -Pair time (%) = 0.174398 (301.837) -Neigh time (%) = 0.00346684 (6.00017) -Comm time (%) = 0.000970602 (1.67985) -Outpt time (%) = 0.000331163 (0.573155) -Other time (%) = -0.121388 (-210.09) - -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: 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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 - 2160 0.011562946 -2213.2727 -2213.2727 -3386.5621 3386.5621 - 2170 0.10853752 -2213.2788 -2213.2788 -3386.8489 3386.8489 - 2180 0.52768774 -2213.3064 -2213.3064 -3380.6856 3380.6856 - 2190 0.037722673 -2213.3327 -2213.3327 -3382.6549 3382.6549 - 2200 0.016281596 -2213.3352 -2213.3352 -3384.4761 3384.4761 - 2210 0.005536346 -2213.3365 -2213.3365 -3384.1214 3384.1214 - 2220 0.0015570695 -2213.3367 -2213.3367 -3384.0577 3384.0577 - 2230 0.006315873 -2213.337 -2213.337 -3383.7655 3383.7655 - 2240 0.00094810011 -2213.3373 -2213.3373 -3383.4952 3383.4952 - 2250 0.00016556987 -2213.3373 -2213.3373 -3383.4839 3383.4839 - 2255 0.00041621262 -2213.3374 -2213.3374 -3383.4546 3383.4546 -Loop time of 0.104315 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27206662 -2213.33734676 -2213.3373515 - Force two-norm initial, final = 0.382241 0.00890738 - Force max component initial, final = 0.0342369 0.000704368 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.0951617 (91.2253) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000908136 (0.870571) -Outpt time (%) = 0.000668049 (0.640415) -Other time (%) = 0.00757718 (7.26375) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2255 0 -2213.3374 -2213.3374 -3383.4574 3383.4574 - 2256 5.1730801e-08 -2213.3374 -2213.3374 -3383.4574 3383.4574 -Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373515 -2213.3373515 -2213.3373515 - Force two-norm initial, final = 0.00890738 0.00890738 - Force max component initial, final = 0.000704368 0.000704368 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.001899 (89.2037) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.739165) -Outpt time (%) = 0 (0) -Other time (%) = 0.0002141 (10.0571) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2160 2419.1811 -2027.5633 -2027.5633 15527.748 -15527.748 - 2170 2445.4404 -2027.8103 -2027.8103 15339.259 -15339.259 - 2180 2455.8862 -2027.0763 -2027.0763 14332.049 -14332.049 - 2190 2429.0256 -2024.0014 -2024.0014 14002.211 -14002.211 - 2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243 -Loop time of 0.121801 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243 - 2222 2424.4775 -2213.2777 -2213.2777 13268.4 -13268.4 -Loop time of 0.0497611 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.51465754 -2213.26084617 -2213.27772941 - Force two-norm initial, final = 69.9953 0.513609 - Force max component initial, final = 7.23974 0.122737 - Final line search alpha, max atom move = 0.113866 0.0139755 - Iterations, force evaluations = 22 40 - -Pair time (%) = 0.167198 (336.001) -Neigh time (%) = 0.0034039 (6.84049) -Comm time (%) = 0.000972748 (1.95484) -Outpt time (%) = 0.000339985 (0.683235) -Other time (%) = -0.122153 (-245.48) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 - 2210 0.011655383 -2213.2728 -2213.2728 -3386.5619 3386.5619 - 2220 0.11805841 -2213.2789 -2213.2789 -3386.7922 3386.7922 - 2230 0.51367831 -2213.3065 -2213.3065 -3380.7528 3380.7528 - 2240 0.038685978 -2213.3342 -2213.3342 -3384.0575 3384.0575 - 2250 0.0001147359 -2213.3348 -2213.3348 -3384.5274 3384.5274 - 2260 0.0054902412 -2213.3351 -2213.3351 -3384.5467 3384.5467 - 2270 0.027896465 -2213.3367 -2213.3367 -3383.4563 3383.4563 - 2280 4.5137733e-05 -2213.3372 -2213.3372 -3383.128 3383.128 - 2290 0.0012991943 -2213.3372 -2213.3372 -3383.1439 3383.1439 - 2300 0.0001003619 -2213.3373 -2213.3373 -3383.3526 3383.3526 -Loop time of 0.103721 on 1 procs for 100 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27206662 -2213.33733501 -2213.33733666 - Force two-norm initial, final = 0.382241 0.00876523 - Force max component initial, final = 0.0342369 0.000713194 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 100 100 - -Pair time (%) = 0.0942283 (90.8479) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000894308 (0.862226) -Outpt time (%) = 0.000612259 (0.590295) -Other time (%) = 0.00798607 (7.69957) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.3373 -2213.3373 -3383.3533 3383.3533 - 2301 5.0092846e-08 -2213.3373 -2213.3373 -3383.3533 3383.3533 -Loop time of 0.00215197 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733666 -2213.33733666 -2213.33733666 - Force two-norm initial, final = 0.00876523 0.00876523 - Force max component initial, final = 0.000713194 0.000713194 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193501 (89.918) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.786616) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200033 (9.29537) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 - 2110 2415.543 -2029.9876 -2029.9876 15159.682 -15159.682 - 2120 2421.7824 -2029.4071 -2029.4071 16222.761 -16222.761 - 2130 2481.4588 -2032.4802 -2032.4802 16828.036 -16828.036 - 2140 2431.5469 -2028.4818 -2028.4818 15648.744 -15648.744 - 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 -Loop time of 0.123484 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 - 2169 2414.5106 -2213.2067 -2213.2067 13190.116 -13190.116 -Loop time of 0.043036 on 1 procs for 19 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.79256042 -2213.18635193 -2213.20674524 - Force two-norm initial, final = 72.2024 0.789627 - Force max component initial, final = 7.44818 0.123951 - Final line search alpha, max atom move = 0.0503307 0.00623852 - Iterations, force evaluations = 19 34 - -Pair time (%) = 0.162081 (376.617) -Neigh time (%) = 0.00356078 (8.27396) -Comm time (%) = 0.000858784 (1.9955) -Outpt time (%) = 0.00041604 (0.966727) -Other time (%) = -0.123881 (-287.854) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.292 -2213.292 -3387.1766 3387.1766 - 2160 0.010836194 -2213.2926 -2213.2926 -3387.1108 3387.1108 - 2170 0.098404277 -2213.2978 -2213.2978 -3386.4557 3386.4557 - 2180 0.36902626 -2213.3185 -2213.3185 -3383.2101 3383.2101 - 2190 0.030206506 -2213.3329 -2213.3329 -3384.0355 3384.0355 - 2200 0.034791883 -2213.3356 -2213.3356 -3383.2224 3383.2224 - 2210 0.0085595303 -2213.336 -2213.336 -3383.3474 3383.3474 - 2220 0.0011044354 -2213.3372 -2213.3372 -3383.3424 3383.3424 - 2230 0.0018088673 -2213.3373 -2213.3373 -3383.3771 3383.3771 - 2240 0.0040597407 -2213.3373 -2213.3373 -3383.4311 3383.4311 - 2250 0.00067542105 -2213.3374 -2213.3374 -3383.3886 3383.3886 - 2260 0.00031498596 -2213.3373 -2213.3373 -3383.3196 3383.3196 - 2270 3.4904015e-06 -2213.3374 -2213.3374 -3383.4023 3383.4023 - 2280 2.6259984e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2286 8.7374955e-05 -2213.3374 -2213.3374 -3383.3894 3383.3894 -Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29197485 -2213.33738588 -2213.33738608 - Force two-norm initial, final = 0.371787 0.00597026 - Force max component initial, final = 0.0378453 0.000406798 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 136 136 - -Pair time (%) = 0.123119 (91.3827) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00117874 (0.874899) -Outpt time (%) = 0.000895023 (0.664314) -Other time (%) = 0.00953627 (7.07811) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2286 0 -2213.3374 -2213.3374 -3383.39 3383.39 - 2290 3.6938939e-07 -2213.3374 -2213.3374 -3383.3901 3383.3901 - 2300 5.6713369e-06 -2213.3374 -2213.3374 -3383.3923 3383.3923 - 2310 6.8422876e-06 -2213.3374 -2213.3374 -3383.3971 3383.3971 - 2320 3.219212e-05 -2213.3374 -2213.3374 -3383.4023 3383.4023 - 2330 3.5007816e-06 -2213.3374 -2213.3374 -3383.3976 3383.3976 - 2340 7.9267953e-06 -2213.3374 -2213.3374 -3383.3956 3383.3956 - 2350 1.3003811e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2360 1.5040359e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2370 9.0041754e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2380 2.8881074e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 2390 1.1322026e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2400 4.2966005e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2410 6.0139891e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2420 7.295631e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2430 3.4401205e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2440 5.2148851e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2450 5.9441707e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2460 1.481821e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2470 2.1716211e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2480 2.4906431e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2486 4.6669137e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33738608 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.00597026 6.66485e-07 - Force max component initial, final = 0.000406798 5.96581e-08 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.180011 (90.9703) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00168991 (0.854013) -Outpt time (%) = 0.00144911 (0.732321) -Other time (%) = 0.0147288 (7.44333) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2160 2406.0887 -2027.7051 -2027.7051 15412.767 -15412.767 - 2170 2424.7323 -2028.5202 -2028.5202 15094.69 -15094.69 - 2180 2427.7141 -2028.3777 -2028.3777 14005.213 -14005.213 - 2190 2393.665 -2025.8654 -2025.8654 13639.53 -13639.53 - 2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222 -Loop time of 0.123021 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222 - 2221 2386.5617 -2213.2835 -2213.2835 13006.523 -13006.523 -Loop time of 0.0472119 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.15730497 -2213.27129859 -2213.28349376 - Force two-norm initial, final = 69.5257 0.473869 - Force max component initial, final = 7.1783 0.0556199 - Final line search alpha, max atom move = 0.0591765 0.00329139 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.343821 (728.251) -Neigh time (%) = 0.0036149 (7.65676) -Comm time (%) = 0.00253844 (5.3767) -Outpt time (%) = 0.00178099 (3.77233) -Other time (%) = -0.304543 (-645.056) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.292 -2213.292 -3387.1766 3387.1766 - 2210 0.010879475 -2213.2926 -2213.2926 -3387.1105 3387.1105 - 2220 0.097113436 -2213.2978 -2213.2978 -3386.464 3386.464 - 2230 0.3817448 -2213.3182 -2213.3182 -3383.0929 3383.0929 - 2240 0.069197018 -2213.3319 -2213.3319 -3383.152 3383.152 - 2250 0.025438498 -2213.3333 -2213.3333 -3383.7414 3383.7414 - 2260 0.0011392635 -2213.3359 -2213.3359 -3383.6601 3383.6601 - 2270 0.002521179 -2213.3365 -2213.3365 -3383.3726 3383.3726 - 2280 0.00051749398 -2213.3366 -2213.3366 -3383.4865 3383.4865 - 2290 0.0038291508 -2213.3368 -2213.3368 -3383.3964 3383.3964 - 2300 0.010124188 -2213.3372 -2213.3372 -3383.4841 3383.4841 - 2310 0.00068036126 -2213.3373 -2213.3373 -3383.399 3383.399 - 2320 0.00010940539 -2213.3373 -2213.3373 -3383.4137 3383.4137 - 2329 0.00062309537 -2213.3373 -2213.3373 -3383.4042 3383.4042 -Loop time of 0.130169 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29197485 -2213.33733463 -2213.3373404 - Force two-norm initial, final = 0.371787 0.00930048 - Force max component initial, final = 0.0378453 0.000810891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.118647 (91.1486) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116539 (0.895289) -Outpt time (%) = 0.000824213 (0.633186) -Other time (%) = 0.00953221 (7.32294) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2329 0 -2213.3373 -2213.3373 -3383.4085 3383.4085 - 2330 5.6397524e-08 -2213.3373 -2213.3373 -3383.4085 3383.4085 -Loop time of 0.00228405 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373404 -2213.3373404 -2213.3373404 - Force two-norm initial, final = 0.00930048 0.00930048 - Force max component initial, final = 0.000810891 0.000810891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.002069 (90.5846) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.751566) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197887 (8.66388) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2210 2402.6055 -2027.7451 -2027.7451 15381.779 -15381.779 - 2220 2419.8995 -2028.7057 -2028.7057 15034.948 -15034.948 - 2230 2421.7035 -2028.6858 -2028.6858 13934.06 -13934.06 - 2240 2386.614 -2026.2708 -2026.2708 13570.06 -13570.06 - 2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392 -Loop time of 0.125917 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392 - 2270 2379.6904 -2213.2812 -2213.2812 12953.163 -12953.163 -Loop time of 0.0444338 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.7080662 -2213.26179615 -2213.28115227 - Force two-norm initial, final = 69.4345 0.813465 - Force max component initial, final = 7.16608 0.104009 - Final line search alpha, max atom move = 0.0337867 0.00351413 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.166016 (373.624) -Neigh time (%) = 0.00362468 (8.15747) -Comm time (%) = 0.000859737 (1.93487) -Outpt time (%) = 0.000396967 (0.893389) -Other time (%) = -0.126463 (-284.61) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.292 -2213.292 -3387.1766 3387.1766 - 2260 0.010955439 -2213.2926 -2213.2926 -3387.11 3387.11 - 2270 0.11142998 -2213.298 -2213.298 -3386.3616 3386.3616 - 2280 0.34731154 -2213.3182 -2213.3182 -3383.3889 3383.3889 - 2290 0.03793173 -2213.3311 -2213.3311 -3383.4291 3383.4291 - 2300 0.025029417 -2213.3327 -2213.3327 -3383.8137 3383.8137 - 2310 0.010236532 -2213.3333 -2213.3333 -3383.7184 3383.7184 - 2320 0.038459465 -2213.3357 -2213.3357 -3383.4148 3383.4148 - 2330 0.00017079132 -2213.3364 -2213.3364 -3383.573 3383.573 - 2340 0.0030284681 -2213.3366 -2213.3366 -3383.3478 3383.3478 - 2350 0.00037179821 -2213.337 -2213.337 -3383.2064 3383.2064 - 2360 0.00017806658 -2213.3371 -2213.3371 -3383.4186 3383.4186 - 2370 0.001872282 -2213.3372 -2213.3372 -3383.4054 3383.4054 - 2380 0.00041358731 -2213.3374 -2213.3374 -3383.3586 3383.3586 - 2381 0.00074758427 -2213.3374 -2213.3374 -3383.3838 3383.3838 -Loop time of 0.133262 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29197485 -2213.33737655 -2213.33738693 - Force two-norm initial, final = 0.371787 0.00406708 - Force max component initial, final = 0.0378453 0.000379006 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.121837 (91.427) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108647 (0.815292) -Outpt time (%) = 0.000936031 (0.7024) -Other time (%) = 0.00940204 (7.05531) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2381 0 -2213.3374 -2213.3374 -3383.389 3383.389 - 2382 1.0784878e-08 -2213.3374 -2213.3374 -3383.389 3383.389 -Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738693 -2213.33738693 -2213.33738693 - Force two-norm initial, final = 0.00406708 0.00406708 - Force max component initial, final = 0.000379006 0.000379006 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185323 (89.2218) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.826446) -Outpt time (%) = 0 (0) -Other time (%) = 0.000206709 (9.95179) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 - 2160 2469.9548 -2030.3666 -2030.3666 15720.021 -15720.021 - 2170 2453.1471 -2029.2491 -2029.2491 16693.736 -16693.736 - 2180 2410.8238 -2026.5217 -2026.5217 15741.647 -15741.647 - 2190 2405.4164 -2026.2365 -2026.2365 15347.817 -15347.817 - 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 -Loop time of 0.120419 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 - 2220 2426.2043 -2213.2824 -2213.2824 13273.512 -13273.512 -Loop time of 0.051332 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.69361624 -2213.27182932 -2213.28238468 - Force two-norm initial, final = 68.8758 0.434228 - Force max component initial, final = 6.14527 0.0418506 - Final line search alpha, max atom move = 0.0625 0.00261567 - Iterations, force evaluations = 20 43 - -Pair time (%) = 0.167222 (325.765) -Neigh time (%) = 0.00349116 (6.80114) -Comm time (%) = 0.000931978 (1.81559) -Outpt time (%) = 0.000333786 (0.650249) -Other time (%) = -0.120647 (-235.032) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 - 2210 0.048644643 -2213.2096 -2213.2096 -3392.7758 3392.7758 - 2220 0.37276395 -2213.2296 -2213.2296 -3391.5999 3391.5999 - 2230 0.93003188 -2213.2761 -2213.2761 -3383.6992 3383.6992 - 2240 0.13371572 -2213.3312 -2213.3312 -3383.2698 3383.2698 - 2250 0.021410217 -2213.3343 -2213.3343 -3383.6133 3383.6133 - 2260 0.06883742 -2213.3356 -2213.3356 -3382.6582 3382.6582 - 2270 0.0014667494 -2213.3366 -2213.3366 -3383.3554 3383.3554 - 2280 0.0049346998 -2213.3369 -2213.3369 -3383.3742 3383.3742 - 2290 0.0020296783 -2213.3371 -2213.3371 -3383.2983 3383.2983 - 2300 0.0003829606 -2213.3371 -2213.3371 -3383.0991 3383.0991 - 2310 0.00058679445 -2213.3373 -2213.3373 -3383.4315 3383.4315 - 2320 7.1299004e-05 -2213.3373 -2213.3373 -3383.3845 3383.3845 - 2330 0.00034633574 -2213.3373 -2213.3373 -3383.4 3383.4 - 2340 3.8899128e-05 -2213.3374 -2213.3374 -3383.3583 3383.3583 - 2342 0.0002899195 -2213.3374 -2213.3374 -3383.3844 3383.3844 -Loop time of 0.140144 on 1 procs for 142 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.20674524 -2213.33737668 -2213.33738143 - Force two-norm initial, final = 0.789627 0.0056297 - Force max component initial, final = 0.123951 0.000459372 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 142 142 - -Pair time (%) = 0.127748 (91.1551) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118232 (0.843644) -Outpt time (%) = 0.00102592 (0.732043) -Other time (%) = 0.0101874 (7.26922) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2342 0 -2213.3374 -2213.3374 -3383.3864 3383.3864 - 2350 1.3739522e-06 -2213.3374 -2213.3374 -3383.3871 3383.3871 - 2360 9.6203629e-06 -2213.3374 -2213.3374 -3383.3941 3383.3941 - 2370 3.5882424e-05 -2213.3374 -2213.3374 -3383.392 3383.392 - 2380 1.1463922e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906 - 2390 2.2255157e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944 - 2400 1.2977035e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953 - 2410 9.097819e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2420 1.290729e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2430 3.3305309e-06 -2213.3374 -2213.3374 -3383.3943 3383.3943 - 2440 4.3208754e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2450 5.3304906e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2460 4.1097484e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2470 2.5525149e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2480 5.167199e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2490 1.4412631e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2500 4.4103503e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2510 2.2862558e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2520 7.2370227e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2530 1.3473554e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2540 2.3054285e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2542 3.2819026e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.196108 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33738143 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.0056297 7.18982e-07 - Force max component initial, final = 0.000459372 7.22021e-08 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.177694 (90.6103) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00169182 (0.862698) -Outpt time (%) = 0.00152159 (0.775893) -Other time (%) = 0.0152006 (7.75115) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2210 2398.5459 -2027.7917 -2027.7917 15345.681 -15345.681 - 2220 2414.2047 -2028.9222 -2028.9222 14964.857 -14964.857 - 2230 2414.5078 -2029.0488 -2029.0488 13849.296 -13849.296 - 2240 2378.0122 -2026.7552 -2026.7552 13485.014 -13485.014 - 2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098 -Loop time of 0.12044 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098 - 2270 2371.0505 -2213.2704 -2213.2704 12889.926 -12889.926 -Loop time of 0.041625 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.37440945 -2213.25531616 -2213.27039946 - Force two-norm initial, final = 69.3215 0.663706 - Force max component initial, final = 7.15098 0.0613997 - Final line search alpha, max atom move = 0.125 0.00767497 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.333723 (801.736) -Neigh time (%) = 0.00341201 (8.19701) -Comm time (%) = 0.00250483 (6.0176) -Outpt time (%) = 0.0018537 (4.45334) -Other time (%) = -0.299868 (-720.404) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 - 2260 0.049017188 -2213.2096 -2213.2096 -3392.7737 3392.7737 - 2270 0.39999081 -2213.2301 -2213.2301 -3391.4206 3391.4206 - 2280 0.86974344 -2213.2751 -2213.2751 -3384.2465 3384.2465 - 2290 0.1391983 -2213.3259 -2213.3259 -3382.7361 3382.7361 - 2300 0.043358886 -2213.3284 -2213.3284 -3383.8127 3383.8127 - 2310 0.0005059586 -2213.3337 -2213.3337 -3383.6235 3383.6235 - 2320 0.0016936424 -2213.3344 -2213.3344 -3383.6333 3383.6333 - 2330 0.00077466682 -2213.3346 -2213.3346 -3383.6817 3383.6817 - 2340 0.0090651547 -2213.3351 -2213.3351 -3383.5761 3383.5761 - 2350 0.029089102 -2213.3371 -2213.3371 -3383.2223 3383.2223 - 2360 0.00021866247 -2213.3371 -2213.3371 -3383.4057 3383.4057 - 2370 0.0001324422 -2213.3372 -2213.3372 -3383.4087 3383.4087 - 2380 0.0012082512 -2213.3372 -2213.3372 -3383.4014 3383.4014 - 2390 8.517231e-06 -2213.3374 -2213.3374 -3383.4025 3383.4025 - 2398 1.9311479e-05 -2213.3374 -2213.3374 -3383.3992 3383.3992 -Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.20674524 -2213.33736961 -2213.33736991 - Force two-norm initial, final = 0.789627 0.00503614 - Force max component initial, final = 0.123951 0.00035741 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 148 148 - -Pair time (%) = 0.130208 (91.0295) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122333 (0.855234) -Outpt time (%) = 0.000930071 (0.650218) -Other time (%) = 0.0106781 (7.46508) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2398 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 - 2399 1.6536506e-08 -2213.3374 -2213.3374 -3383.3994 3383.3994 -Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736991 -2213.33736991 -2213.33736991 - Force two-norm initial, final = 0.00503614 0.00503614 - Force max component initial, final = 0.00035741 0.00035741 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (88.7771) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.868571) -Outpt time (%) = 0 (0) -Other time (%) = 0.000216007 (10.3543) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2260 2399.0137 -2027.7863 -2027.7863 15349.845 -15349.845 - 2270 2414.8514 -2028.8973 -2028.8973 14972.859 -14972.859 - 2280 2415.3075 -2029.0075 -2029.0075 13858.776 -13858.776 - 2290 2378.9342 -2026.7012 -2026.7012 13494.097 -13494.097 - 2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923 -Loop time of 0.118322 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923 - 2320 2371.9253 -2213.2888 -2213.2888 12895.527 -12895.527 -Loop time of 0.0417991 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.3019734 -2213.26979966 -2213.28884779 - Force two-norm initial, final = 69.3333 0.438112 - Force max component initial, final = 7.15258 0.0498683 - Final line search alpha, max atom move = 0.0625 0.00311677 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.155915 (373.01) -Neigh time (%) = 0.003438 (8.22505) -Comm time (%) = 0.000838995 (2.00721) -Outpt time (%) = 0.000331163 (0.792275) -Other time (%) = -0.118724 (-284.034) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 - 2310 0.048669675 -2213.2096 -2213.2096 -3392.7757 3392.7757 - 2320 0.37244367 -2213.2297 -2213.2297 -3391.6023 3391.6023 - 2330 0.95394272 -2213.2764 -2213.2764 -3383.5 3383.5 - 2340 0.14461033 -2213.3312 -2213.3312 -3383.1764 3383.1764 - 2350 0.016137761 -2213.3344 -2213.3344 -3383.5283 3383.5283 - 2360 0.00061158727 -2213.336 -2213.336 -3383.8458 3383.8458 - 2370 0.00081424067 -2213.3365 -2213.3365 -3383.4831 3383.4831 - 2380 0.0051401894 -2213.3368 -2213.3368 -3383.3349 3383.3349 - 2390 1.7207137e-05 -2213.3368 -2213.3368 -3383.4895 3383.4895 - 2400 0.00092772955 -2213.3369 -2213.3369 -3383.4271 3383.4271 - 2410 0.0047900586 -2213.3372 -2213.3372 -3383.3565 3383.3565 - 2420 4.5395189e-05 -2213.3372 -2213.3372 -3383.4149 3383.4149 - 2430 0.00071426601 -2213.3372 -2213.3372 -3383.4049 3383.4049 - 2438 0.0022612005 -2213.3374 -2213.3374 -3383.3776 3383.3776 -Loop time of 0.133554 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.20674524 -2213.33733826 -2213.33735604 - Force two-norm initial, final = 0.789627 0.00625243 - Force max component initial, final = 0.123951 0.000356101 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.121485 (90.9636) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113869 (0.852604) -Outpt time (%) = 0.000869274 (0.650878) -Other time (%) = 0.0100605 (7.53295) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2438 0 -2213.3374 -2213.3374 -3383.3931 3383.3931 - 2439 2.548863e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931 -Loop time of 0.00205517 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735604 -2213.33735604 -2213.33735604 - Force two-norm initial, final = 0.00625243 0.00625243 - Force max component initial, final = 0.000356101 0.000356101 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (90.0116) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.765661) -Outpt time (%) = 0 (0) -Other time (%) = 0.000189543 (9.22274) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 - 2210 2383.5106 -2024.913 -2024.913 16138.946 -16138.946 - 2220 2487.6559 -2031.8428 -2031.8428 15557.978 -15557.978 - 2230 2524.6053 -2034.4462 -2034.4462 14923.436 -14923.436 - 2240 2392.1903 -2026.0177 -2026.0177 15400.062 -15400.062 - 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 -Loop time of 0.119448 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 - 2270 2403.5718 -2213.2943 -2213.2943 13116.974 -13116.974 -Loop time of 0.0468979 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.11419788 -2213.27235999 -2213.29433425 - Force two-norm initial, final = 71.0239 0.558878 - Force max component initial, final = 6.91608 0.0743324 - Final line search alpha, max atom move = 0.125 0.00929155 - Iterations, force evaluations = 20 40 - -Pair time (%) = 0.162087 (345.617) -Neigh time (%) = 0.00340199 (7.25405) -Comm time (%) = 0.00088644 (1.89015) -Outpt time (%) = 0.000330925 (0.705629) -Other time (%) = -0.119808 (-255.467) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 - 2260 0.014867599 -2213.2833 -2213.2833 -3389.7432 3389.7432 - 2270 0.12976822 -2213.2901 -2213.2901 -3388.7595 3388.7595 - 2280 0.40900407 -2213.3118 -2213.3118 -3383.0803 3383.0803 - 2290 0.026964575 -2213.3332 -2213.3332 -3383.2557 3383.2557 - 2300 0.013717296 -2213.334 -2213.334 -3383.1705 3383.1705 - 2310 0.00014924803 -2213.3362 -2213.3362 -3383.2863 3383.2863 - 2320 0.00062445162 -2213.3364 -2213.3364 -3383.4694 3383.4694 - 2330 0.0056340047 -2213.3367 -2213.3367 -3383.4448 3383.4448 - 2340 0.0016338182 -2213.3368 -2213.3368 -3383.4029 3383.4029 - 2350 0.0004558042 -2213.337 -2213.337 -3383.4286 3383.4286 - 2360 3.6866828e-05 -2213.3371 -2213.3371 -3383.4422 3383.4422 - 2370 6.0224808e-05 -2213.3371 -2213.3371 -3383.4141 3383.4141 - 2380 0.00081673832 -2213.3372 -2213.3372 -3383.4114 3383.4114 - 2389 0.0028002814 -2213.3373 -2213.3373 -3383.3831 3383.3831 -Loop time of 0.133792 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28238468 -2213.33732671 -2213.33734868 - Force two-norm initial, final = 0.434228 0.00706815 - Force max component initial, final = 0.0418506 0.000456248 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122287 (91.4009) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0011425 (0.853939) -Outpt time (%) = 0.000862122 (0.644375) -Other time (%) = 0.00950027 (7.10078) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2389 0 -2213.3373 -2213.3373 -3383.4024 3383.4024 - 2390 3.2573179e-08 -2213.3373 -2213.3373 -3383.4024 3383.4024 -Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734868 -2213.33734868 -2213.33734868 - Force two-norm initial, final = 0.00706815 0.00706815 - Force max component initial, final = 0.000456248 0.000456248 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198984 (90.6977) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.771571) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187159 (8.53075) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2260 2395.2438 -2027.8271 -2027.8271 15316.743 -15316.743 - 2270 2408.7194 -2029.1022 -2029.1022 14901.23 -14901.23 - 2280 2406.4286 -2029.3936 -2029.3936 13757.834 -13757.834 - 2290 2366.7507 -2027.2871 -2027.2871 13369.624 -13369.624 - 2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971 -Loop time of 0.118269 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971 - 2320 2356.8968 -2213.253 -2213.253 12789.4 -12789.4 -Loop time of 0.042491 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.18992693 -2213.2355142 -2213.25298011 - Force two-norm initial, final = 69.1599 0.674703 - Force max component initial, final = 7.13006 0.070623 - Final line search alpha, max atom move = 0.125 0.00882788 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.156708 (368.802) -Neigh time (%) = 0.00341988 (8.04848) -Comm time (%) = 0.000841618 (1.9807) -Outpt time (%) = 0.000328064 (0.772079) -Other time (%) = -0.118806 (-279.603) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 - 2310 0.014925215 -2213.2833 -2213.2833 -3389.7428 3389.7428 - 2320 0.13719432 -2213.2902 -2213.2902 -3388.6962 3388.6962 - 2330 0.39852852 -2213.3116 -2213.3116 -3383.1613 3383.1613 - 2340 0.037363958 -2213.3342 -2213.3342 -3382.1373 3382.1373 - 2350 9.4992839e-05 -2213.335 -2213.335 -3382.9091 3382.9091 - 2360 0.0047414079 -2213.3353 -2213.3353 -3383.051 3383.051 - 2370 0.022402735 -2213.3366 -2213.3366 -3383.1194 3383.1194 - 2380 0.0013912718 -2213.3372 -2213.3372 -3383.6176 3383.6176 - 2390 1.6551745e-06 -2213.3373 -2213.3373 -3383.4962 3383.4962 - 2400 0.00020621069 -2213.3373 -2213.3373 -3383.4754 3383.4754 - 2409 0.0010031246 -2213.3373 -2213.3373 -3383.4205 3383.4205 -Loop time of 0.105863 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28238468 -2213.33733265 -2213.33734221 - Force two-norm initial, final = 0.434228 0.00808258 - Force max component initial, final = 0.0418506 0.000563796 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0961504 (90.8254) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000880957 (0.832168) -Outpt time (%) = 0.000671625 (0.634429) -Other time (%) = 0.00815988 (7.70797) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2409 0 -2213.3373 -2213.3373 -3383.4274 3383.4274 - 2410 4.2594053e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274 -Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734221 -2213.33734221 -2213.33734221 - Force two-norm initial, final = 0.00808258 0.00808258 - Force max component initial, final = 0.000563796 0.000563796 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00199008 (90.2476) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.778463) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197887 (8.97394) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2310 2391.1365 -2027.8682 -2027.8682 15281.244 -15281.244 - 2320 2400.7458 -2029.3313 -2029.3313 14813.174 -14813.174 - 2330 2393.23 -2029.8903 -2029.8903 13612.624 -13612.624 - 2340 2346.9036 -2028.1418 -2028.1418 13162.208 -13162.208 - 2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924 -Loop time of 0.118125 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924 - 2370 2330.5209 -2213.2129 -2213.2129 12608.088 -12608.088 -Loop time of 0.0424631 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.57532784 -2213.19294631 -2213.21286413 - Force two-norm initial, final = 68.8643 0.66136 - Force max component initial, final = 7.09231 0.162663 - Final line search alpha, max atom move = 0.0576374 0.00937546 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.156569 (368.717) -Neigh time (%) = 0.00340486 (8.01839) -Comm time (%) = 0.000836372 (1.96965) -Outpt time (%) = 0.000325918 (0.767533) -Other time (%) = -0.118673 (-279.473) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 - 2360 0.014829689 -2213.2833 -2213.2833 -3389.7435 3389.7435 - 2370 0.12725998 -2213.29 -2213.29 -3388.7816 3388.7816 - 2380 0.41264201 -2213.3118 -2213.3118 -3383.067 3383.067 - 2390 0.066636465 -2213.3305 -2213.3305 -3379.2145 3379.2145 - 2400 0.035259879 -2213.3361 -2213.3361 -3382.3682 3382.3682 - 2410 0.0070847915 -2213.3363 -2213.3363 -3382.6841 3382.6841 - 2420 0.013250581 -2213.3369 -2213.3369 -3382.5171 3382.5171 - 2430 3.3930076e-05 -2213.3373 -2213.3373 -3383.1627 3383.1627 - 2440 4.596409e-06 -2213.3373 -2213.3373 -3383.4408 3383.4408 - 2450 0.00012282148 -2213.3373 -2213.3373 -3383.4089 3383.4089 - 2460 0.00057022928 -2213.3374 -2213.3374 -3383.403 3383.403 -Loop time of 0.107197 on 1 procs for 110 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28238468 -2213.33736418 -2213.33736851 - Force two-norm initial, final = 0.434228 0.00555508 - Force max component initial, final = 0.0418506 0.000456457 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 110 110 - -Pair time (%) = 0.0970922 (90.5735) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000896692 (0.83649) -Outpt time (%) = 0.000666142 (0.621418) -Other time (%) = 0.00854206 (7.96856) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2460 0 -2213.3374 -2213.3374 -3383.407 3383.407 - 2461 2.0120087e-08 -2213.3374 -2213.3374 -3383.407 3383.407 -Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736851 -2213.33736851 -2213.33736851 - Force two-norm initial, final = 0.00555508 0.00555508 - Force max component initial, final = 0.000456457 0.000456457 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185084 (89.9849) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.834589) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188828 (9.18048) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 - 2260 2410.2855 -2029.3824 -2029.3824 14052.113 -14052.113 - 2270 2347.7861 -2027.2916 -2027.2916 14695.229 -14695.229 - 2280 2300.781 -2026.226 -2026.226 15037.837 -15037.837 - 2290 2252.5922 -2024.9153 -2024.9153 14278.706 -14278.706 - 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 -Loop time of 0.120328 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 - 2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044 -Loop time of 0.0598781 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.02636241 -2213.30127624 -2213.3210167 - Force two-norm initial, final = 70.0647 0.573053 - Force max component initial, final = 5.6851 0.0497961 - Final line search alpha, max atom move = 0.101402 0.00504945 - Iterations, force evaluations = 23 54 - -Pair time (%) = 0.175696 (293.423) -Neigh time (%) = 0.00341988 (5.7114) -Comm time (%) = 0.000989199 (1.65202) -Outpt time (%) = 0.000329256 (0.549877) -Other time (%) = -0.120556 (-201.336) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 - 2310 0.024136809 -2213.2957 -2213.2957 -3390.7932 3390.7932 - 2320 0.17001886 -2213.3042 -2213.3042 -3388.7691 3388.7691 - 2330 0.31491918 -2213.3208 -2213.3208 -3379.9678 3379.9678 - 2340 0.00025034206 -2213.3293 -2213.3293 -3384.5669 3384.5669 - 2350 0.01875359 -2213.3304 -2213.3304 -3384.2099 3384.2099 - 2360 0.077349494 -2213.3345 -2213.3345 -3383.3829 3383.3829 - 2370 0.014223952 -2213.3353 -2213.3353 -3383.2705 3383.2705 - 2380 0.004353049 -2213.3358 -2213.3358 -3383.7192 3383.7192 - 2390 0.0014436179 -2213.3367 -2213.3367 -3383.3699 3383.3699 - 2400 0.00055063352 -2213.3368 -2213.3368 -3383.4039 3383.4039 - 2410 0.0046598331 -2213.3371 -2213.3371 -3383.3652 3383.3652 - 2420 1.8974253e-05 -2213.3373 -2213.3373 -3383.4568 3383.4568 - 2425 0.00038927616 -2213.3374 -2213.3374 -3383.3972 3383.3972 -Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29433425 -2213.3373581 -2213.3373596 - Force two-norm initial, final = 0.558878 0.00619342 - Force max component initial, final = 0.0743324 0.000413113 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.110042 (91.4055) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00100255 (0.832759) -Outpt time (%) = 0.000794172 (0.659672) -Other time (%) = 0.00855017 (7.10212) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2425 0 -2213.3374 -2213.3374 -3383.3999 3383.3999 - 2426 2.500981e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999 -Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373596 -2213.3373596 -2213.3373596 - Force two-norm initial, final = 0.00619342 0.00619342 - Force max component initial, final = 0.000413113 0.000413113 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (89.4512) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.772423) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202179 (9.77634) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2310 2380.7296 -2027.995 -2027.995 15187.413 -15187.413 - 2320 2389.147 -2029.871 -2029.871 14657.038 -14657.038 - 2330 2383.0581 -2030.6431 -2030.6431 13478.02 -13478.02 - 2340 2340.8432 -2028.8741 -2028.8741 13117.534 -13117.534 - 2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363 -Loop time of 0.118072 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363 - 2370 2334.2285 -2213.2884 -2213.2884 12640.043 -12640.043 -Loop time of 0.0424378 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.26374657 -2213.27181045 -2213.28840244 - Force two-norm initial, final = 68.8307 0.413991 - Force max component initial, final = 7.08506 0.0427917 - Final line search alpha, max atom move = 0.0625 0.00267448 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.156347 (368.414) -Neigh time (%) = 0.00340891 (8.03272) -Comm time (%) = 0.000833035 (1.96295) -Outpt time (%) = 0.000337362 (0.794957) -Other time (%) = -0.118488 (-279.204) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 - 2360 0.023970862 -2213.2957 -2213.2957 -3390.7942 3390.7942 - 2370 0.15253986 -2213.304 -2213.304 -3388.9769 3388.9769 - 2380 0.34917553 -2213.3212 -2213.3212 -3380.2184 3380.2184 - 2390 0.13068998 -2213.334 -2213.334 -3382.3525 3382.3525 - 2400 0.013402172 -2213.3348 -2213.3348 -3383.2628 3383.2628 - 2410 0.0020907987 -2213.3359 -2213.3359 -3383.6305 3383.6305 - 2420 0.0038582762 -2213.3367 -2213.3367 -3383.3628 3383.3628 - 2430 0.00054329765 -2213.3368 -2213.3368 -3383.4735 3383.4735 - 2440 0.0024343207 -2213.3369 -2213.3369 -3383.3618 3383.3618 - 2450 0.011468526 -2213.3371 -2213.3371 -3383.5393 3383.5393 - 2460 0.0010937678 -2213.3373 -2213.3373 -3383.3954 3383.3954 - 2470 8.015414e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166 - 2478 0.00024649835 -2213.3374 -2213.3374 -3383.3954 3383.3954 -Loop time of 0.125273 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29433425 -2213.33734996 -2213.3373529 - Force two-norm initial, final = 0.558878 0.00804009 - Force max component initial, final = 0.0743324 0.000687557 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.113137 (90.312) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103331 (0.824844) -Outpt time (%) = 0.00079298 (0.633002) -Other time (%) = 0.0103102 (8.23016) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2478 0 -2213.3374 -2213.3374 -3383.3971 3383.3971 - 2479 4.2147419e-08 -2213.3374 -2213.3374 -3383.3971 3383.3971 -Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373529 -2213.3373529 -2213.3373529 - Force two-norm initial, final = 0.00804009 0.00804009 - Force max component initial, final = 0.000687557 0.000687557 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018549 (85.9194) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.750966) -Outpt time (%) = 0 (0) -Other time (%) = 0.000287771 (13.3297) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2360 2390.3744 -2027.8852 -2027.8852 15273.05 -15273.05 - 2370 2402.6781 -2029.3579 -2029.3579 14823.354 -14823.354 - 2380 2399.8675 -2029.7828 -2029.7828 13677.126 -13677.126 - 2390 2360.4511 -2027.74 -2027.74 13311.098 -13311.098 - 2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668 -Loop time of 0.124446 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668 - 2421 2353.2722 -2213.2666 -2213.2666 12770.399 -12770.399 -Loop time of 0.049094 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.73186519 -2213.25410606 -2213.26657095 - Force two-norm initial, final = 69.0886 0.405049 - Force max component initial, final = 7.11985 0.0330954 - Final line search alpha, max atom move = 0.0604906 0.00200196 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.168747 (343.723) -Neigh time (%) = 0.00372434 (7.58614) -Comm time (%) = 0.000941038 (1.91681) -Outpt time (%) = 0.000397921 (0.810529) -Other time (%) = -0.124717 (-254.037) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 - 2410 0.02396018 -2213.2957 -2213.2957 -3390.7943 3390.7943 - 2420 0.15036092 -2213.304 -2213.304 -3389.0016 3389.0016 - 2430 0.34687934 -2213.3211 -2213.3211 -3380.2256 3380.2256 - 2440 0.15154679 -2213.334 -2213.334 -3382.1941 3382.1941 - 2450 0.013020656 -2213.3348 -2213.3348 -3383.1942 3383.1942 - 2460 0.0019208998 -2213.3359 -2213.3359 -3383.4417 3383.4417 - 2470 0.0035857454 -2213.3367 -2213.3367 -3383.3529 3383.3529 - 2480 0.00052367526 -2213.3368 -2213.3368 -3383.4499 3383.4499 - 2490 0.0023476539 -2213.3369 -2213.3369 -3383.3632 3383.3632 - 2500 0.012190441 -2213.3372 -2213.3372 -3383.5005 3383.5005 - 2510 0.00066601256 -2213.3373 -2213.3373 -3383.4024 3383.4024 - 2520 6.2592734e-05 -2213.3373 -2213.3373 -3383.4174 3383.4174 - 2530 0.00032331514 -2213.3374 -2213.3374 -3383.4122 3383.4122 - 2533 0.0004632489 -2213.3374 -2213.3374 -3383.4029 3383.4029 -Loop time of 0.134638 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29433425 -2213.33736108 -2213.33736567 - Force two-norm initial, final = 0.558878 0.00589515 - Force max component initial, final = 0.0743324 0.000441474 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.121371 (90.146) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121784 (0.90453) -Outpt time (%) = 0.00125265 (0.930384) -Other time (%) = 0.0107968 (8.01912) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2533 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 - 2534 2.2658874e-08 -2213.3374 -2213.3374 -3383.4061 3383.4061 -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 = - -2213.33736567 -2213.33736567 -2213.33736567 - Force two-norm initial, final = 0.00589515 0.00589515 - Force max component initial, final = 0.000441474 0.000441474 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00195503 (90.0901) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.791035) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197887 (9.11887) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 - 2310 2393.8006 -2036.1814 -2036.1814 13437.911 -13437.911 - 2320 2385.0972 -2035.9264 -2035.9264 15254.866 -15254.866 - 2330 2357.5343 -2034.3968 -2034.3968 15661.916 -15661.916 - 2340 2412.4104 -2038.2628 -2038.2628 16488.481 -16488.481 - 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 -Loop time of 0.122918 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 - 2372 2388.0608 -2213.307 -2213.307 13020.166 -13020.166 -Loop time of 0.0549471 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2036.9014725 -2213.28693903 -2213.30695675 - Force two-norm initial, final = 69.4128 0.481256 - Force max component initial, final = 6.3096 0.0519309 - Final line search alpha, max atom move = 0.0625 0.00324568 - Iterations, force evaluations = 22 48 - -Pair time (%) = 0.1732 (315.212) -Neigh time (%) = 0.003546 (6.45347) -Comm time (%) = 0.00100327 (1.82587) -Outpt time (%) = 0.000332117 (0.60443) -Other time (%) = -0.123134 (-224.096) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.321 -2213.321 -3384.186 3384.186 - 2360 0.024435047 -2213.3225 -2213.3225 -3383.9428 3383.9428 - 2370 0.091217078 -2213.3277 -2213.3277 -3382.2544 3382.2544 - 2380 0.10208691 -2213.331 -2213.331 -3385.2785 3385.2785 - 2390 0.00055307396 -2213.3336 -2213.3336 -3384.6909 3384.6909 - 2400 0.014362621 -2213.3348 -2213.3348 -3383.1394 3383.1394 - 2410 0.005259092 -2213.3357 -2213.3357 -3383.6221 3383.6221 - 2420 0.01510413 -2213.3362 -2213.3362 -3383.6911 3383.6911 - 2430 0.0026459557 -2213.3368 -2213.3368 -3383.6216 3383.6216 - 2440 0.0043243712 -2213.337 -2213.337 -3383.3686 3383.3686 - 2450 0.00062796843 -2213.3371 -2213.3371 -3383.4078 3383.4078 - 2460 0.0021186962 -2213.3372 -2213.3372 -3383.4795 3383.4795 - 2470 0.00093491387 -2213.3373 -2213.3373 -3383.3614 3383.3614 - 2480 7.8953866e-05 -2213.3374 -2213.3374 -3383.4131 3383.4131 - 2483 0.00026057132 -2213.3374 -2213.3374 -3383.4004 3383.4004 -Loop time of 0.131514 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3210167 -2213.33735586 -2213.33735925 - Force two-norm initial, final = 0.573053 0.00609657 - Force max component initial, final = 0.0497961 0.000408485 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.12022 (91.412) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00117207 (0.891209) -Outpt time (%) = 0.000979185 (0.744548) -Other time (%) = 0.00914311 (6.95219) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2483 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 - 2484 2.4233702e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 -Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735925 -2213.33735925 -2213.33735925 - Force two-norm initial, final = 0.00609657 0.00609657 - Force max component initial, final = 0.000408485 0.000408485 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190616 (89.9123) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.764732) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197649 (9.32299) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2360 2396.4951 -2027.8142 -2027.8142 15327.611 -15327.611 - 2370 2411.0217 -2029.0329 -2029.0329 14927.076 -14927.076 - 2380 2410.1306 -2029.2496 -2029.2496 13798.824 -13798.824 - 2390 2372.3525 -2027.0456 -2027.0456 13427.504 -13427.504 - 2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027 -Loop time of 0.121105 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027 - 2424 2364.6713 -2213.2979 -2213.2979 12851.731 -12851.731 -Loop time of 0.0601358 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.79546154 -2213.28373128 -2213.29785893 - Force two-norm initial, final = 69.2435 0.327326 - Force max component initial, final = 7.14077 0.0334636 - Final line search alpha, max atom move = 0.054895 0.00183698 - Iterations, force evaluations = 24 53 - -Pair time (%) = 0.176634 (293.725) -Neigh time (%) = 0.00351524 (5.8455) -Comm time (%) = 0.00100374 (1.66912) -Outpt time (%) = 0.000329971 (0.54871) -Other time (%) = -0.121347 (-201.788) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.321 -2213.321 -3384.186 3384.186 - 2410 0.024501159 -2213.3225 -2213.3225 -3383.9422 3383.9422 - 2420 0.093404133 -2213.3277 -2213.3277 -3382.2289 3382.2289 - 2430 0.09588354 -2213.3308 -2213.3308 -3385.3794 3385.3794 - 2440 0.00052563339 -2213.3336 -2213.3336 -3384.6683 3384.6683 - 2450 0.013765662 -2213.3347 -2213.3347 -3383.1688 3383.1688 - 2460 0.07269088 -2213.3361 -2213.3361 -3382.5478 3382.5478 - 2470 0.012411042 -2213.3367 -2213.3367 -3383.5114 3383.5114 - 2480 0.0015003043 -2213.3368 -2213.3368 -3383.5746 3383.5746 - 2490 0.0032965085 -2213.337 -2213.337 -3383.5172 3383.5172 - 2500 0.00022872105 -2213.3372 -2213.3372 -3383.3879 3383.3879 - 2510 0.0017233536 -2213.3373 -2213.3373 -3383.4068 3383.4068 - 2520 1.3302277e-05 -2213.3374 -2213.3374 -3383.4084 3383.4084 - 2530 9.9340317e-05 -2213.3374 -2213.3374 -3383.3856 3383.3856 - 2531 0.00014963483 -2213.3374 -2213.3374 -3383.3936 3383.3936 -Loop time of 0.129195 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3210167 -2213.33737001 -2213.33737209 - Force two-norm initial, final = 0.573053 0.00490692 - Force max component initial, final = 0.0497961 0.00035626 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.117875 (91.2382) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112295 (0.86919) -Outpt time (%) = 0.000858784 (0.664718) -Other time (%) = 0.00933814 (7.22793) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2531 0 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2532 1.5698845e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947 -Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737209 -2213.33737209 -2213.33737209 - Force two-norm initial, final = 0.00490692 0.00490692 - Force max component initial, final = 0.00035626 0.00035626 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00189018 (90.2653) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.751452) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188112 (8.98326) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2410 2396.5357 -2027.8133 -2027.8133 15328.051 -15328.051 - 2420 2410.917 -2029.0315 -2029.0315 14926.519 -14926.519 - 2430 2409.7759 -2029.2554 -2029.2554 13795.367 -13795.367 - 2440 2371.6153 -2027.0672 -2027.0672 13419.445 -13419.445 - 2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831 -Loop time of 0.121095 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831 - 2474 2363.3932 -2213.3247 -2213.3247 12844.858 -12844.858 -Loop time of 0.058162 on 1 procs for 24 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.84148939 -2213.3181166 -2213.32469281 - Force two-norm initial, final = 69.2313 0.25484 - Force max component initial, final = 7.13927 0.0303204 - Final line search alpha, max atom move = 0.0625 0.00189502 - Iterations, force evaluations = 24 51 - -Pair time (%) = 0.174609 (300.212) -Neigh time (%) = 0.00351477 (6.04307) -Comm time (%) = 0.00101471 (1.74463) -Outpt time (%) = 0.000335217 (0.57635) -Other time (%) = -0.121312 (-208.576) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.321 -2213.321 -3384.186 3384.186 - 2460 0.024562675 -2213.3225 -2213.3225 -3383.9418 3383.9418 - 2470 0.09923487 -2213.3278 -2213.3278 -3382.1791 3382.1791 - 2480 0.090866579 -2213.3306 -2213.3306 -3385.4655 3385.4655 - 2490 0.00036537163 -2213.3339 -2213.3339 -3384.5402 3384.5402 - 2500 0.012547112 -2213.3348 -2213.3348 -3383.3282 3383.3282 - 2510 0.0032691262 -2213.3357 -2213.3357 -3383.5556 3383.5556 - 2520 0.012418268 -2213.3362 -2213.3362 -3383.6597 3383.6597 - 2530 2.0574085e-05 -2213.3368 -2213.3368 -3383.5876 3383.5876 - 2540 0.001079706 -2213.3369 -2213.3369 -3383.4188 3383.4188 - 2550 0.0057313792 -2213.3371 -2213.3371 -3383.175 3383.175 - 2560 0.0001334048 -2213.3373 -2213.3373 -3383.3898 3383.3898 - 2562 0.00021256673 -2213.3373 -2213.3373 -3383.4036 3383.4036 -Loop time of 0.11182 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3210167 -2213.33732818 -2213.33732993 - Force two-norm initial, final = 0.573053 0.00864968 - Force max component initial, final = 0.0497961 0.000610058 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.101031 (90.3515) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000922203 (0.824721) -Outpt time (%) = 0.000738144 (0.660118) -Other time (%) = 0.00912857 (8.16363) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2562 0 -2213.3373 -2213.3373 -3383.405 3383.405 - 2563 4.8780797e-08 -2213.3373 -2213.3373 -3383.405 3383.405 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732993 -2213.33732993 -2213.33732993 - Force two-norm initial, final = 0.00864968 0.00864968 - Force max component initial, final = 0.000610058 0.000610058 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185704 (87.5562) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.764388) -Outpt time (%) = 0 (0) -Other time (%) = 0.000247717 (11.6794) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 - 2360 2332.2762 -2033.5135 -2033.5135 16451.832 -16451.832 - 2370 2373.1448 -2036.4824 -2036.4824 16517.566 -16517.566 - 2380 2314.0236 -2032.8075 -2032.8075 16979.187 -16979.187 - 2390 2354.2204 -2035.6404 -2035.6404 15711.324 -15711.324 - 2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667 -Loop time of 0.12073 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667 - 2422 2366.8588 -2213.2993 -2213.2993 12864.715 -12864.715 -Loop time of 0.051008 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2036.61592584 -2213.28375734 -2213.29931474 - Force two-norm initial, final = 68.5711 0.498682 - Force max component initial, final = 6.85065 0.0454501 - Final line search alpha, max atom move = 0.125 0.00568126 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.167147 (327.688) -Neigh time (%) = 0.00353098 (6.9224) -Comm time (%) = 0.000908613 (1.78132) -Outpt time (%) = 0.000420809 (0.824986) -Other time (%) = -0.120999 (-237.216) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.307 -2213.307 -3381.196 3381.196 - 2410 0.018189284 -2213.308 -2213.308 -3381.5982 3381.5982 - 2420 0.16557901 -2213.3159 -2213.3159 -3384.3226 3384.3226 - 2430 0.21399096 -2213.3284 -2213.3284 -3381.2665 3381.2665 - 2440 0.00021402515 -2213.3326 -2213.3326 -3382.9327 3382.9327 - 2450 0.022820559 -2213.3339 -2213.3339 -3384.1941 3384.1941 - 2460 0.00019130829 -2213.336 -2213.336 -3383.2448 3383.2448 - 2470 0.0096314113 -2213.3366 -2213.3366 -3383.4905 3383.4905 - 2480 0.0023157305 -2213.3368 -2213.3368 -3383.4329 3383.4329 - 2490 0.00058756774 -2213.3371 -2213.3371 -3383.3953 3383.3953 - 2500 0.00031080847 -2213.3372 -2213.3372 -3383.4019 3383.4019 - 2510 0.0022039693 -2213.3373 -2213.3373 -3383.405 3383.405 - 2520 4.8647358e-06 -2213.3374 -2213.3374 -3383.3966 3383.3966 - 2523 1.971264e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966 -Loop time of 0.124335 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.33736161 -2213.33736193 - Force two-norm initial, final = 0.481256 0.00575462 - Force max component initial, final = 0.0519309 0.000379048 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.110063 (88.5216) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116706 (0.93864) -Outpt time (%) = 0.000810146 (0.651583) -Other time (%) = 0.0122945 (9.88823) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2523 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 - 2524 2.1591479e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967 -Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736193 -2213.33736193 -2213.33736193 - Force two-norm initial, final = 0.00575462 0.00575462 - Force max component initial, final = 0.000379048 0.000379048 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190401 (88.1068) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.794351) -Outpt time (%) = 0 (0) -Other time (%) = 0.000239849 (11.0989) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2410 2397.7688 -2027.7989 -2027.7989 15339.056 -15339.056 - 2420 2412.5298 -2028.9664 -2028.9664 14946.895 -14946.895 - 2430 2411.5919 -2029.1524 -2029.1524 13817.535 -13817.535 - 2440 2373.4293 -2026.9431 -2026.9431 13436.858 -13436.858 - 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 -Loop time of 0.121078 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 - 2471 2364.6364 -2213.2814 -2213.2814 12862.404 -12862.404 -Loop time of 0.046386 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2026.68971759 -2213.26482508 -2213.28141777 - Force two-norm initial, final = 69.2525 0.70445 - Force max component initial, final = 7.14223 0.0836465 - Final line search alpha, max atom move = 0.25 0.0209116 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.163125 (351.669) -Neigh time (%) = 0.00348854 (7.52068) -Comm time (%) = 0.000864029 (1.86269) -Outpt time (%) = 0.000329733 (0.710846) -Other time (%) = -0.121422 (-261.763) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.307 -2213.307 -3381.196 3381.196 - 2460 0.018180123 -2213.308 -2213.308 -3381.5982 3381.5982 - 2470 0.15684771 -2213.3158 -2213.3158 -3384.366 3384.366 - 2480 0.22046467 -2213.3284 -2213.3284 -3381.0621 3381.0621 - 2490 0.062304258 -2213.3328 -2213.3328 -3382.6345 3382.6345 - 2500 0.025869617 -2213.3345 -2213.3345 -3383.875 3383.875 - 2510 0.0025412277 -2213.3364 -2213.3364 -3383.1701 3383.1701 - 2520 0.00095850595 -2213.3365 -2213.3365 -3383.6316 3383.6316 - 2530 0.0048765472 -2213.3368 -2213.3368 -3383.2483 3383.2483 - 2540 0.0014821382 -2213.3372 -2213.3372 -3383.359 3383.359 - 2550 0.00039110736 -2213.3372 -2213.3372 -3383.4035 3383.4035 - 2560 0.0016424847 -2213.3373 -2213.3373 -3383.4556 3383.4556 - 2570 2.9377102e-05 -2213.3373 -2213.3373 -3383.4119 3383.4119 - 2580 7.0937056e-06 -2213.3373 -2213.3373 -3383.3988 3383.3988 - 2590 0.00010627802 -2213.3373 -2213.3373 -3383.4002 3383.4002 - 2600 0.00058242432 -2213.3374 -2213.3374 -3383.3932 3383.3932 - 2610 7.1444996e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2612 1.6230703e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953 -Loop time of 0.161645 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.33738342 -2213.33738365 - Force two-norm initial, final = 0.481256 0.00372773 - Force max component initial, final = 0.0519309 0.000320677 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.147224 (91.0788) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00131655 (0.814469) -Outpt time (%) = 0.00107503 (0.665056) -Other time (%) = 0.0120292 (7.44172) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2612 0 -2213.3374 -2213.3374 -3383.3954 3383.3954 - 2613 9.0601814e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954 -Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738365 -2213.33738365 -2213.33738365 - Force two-norm initial, final = 0.00372773 0.00372773 - Force max component initial, final = 0.000320677 0.000320677 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019362 (87.9658) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.714905) -Outpt time (%) = 0 (0) -Other time (%) = 0.000249147 (11.3193) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2450 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2460 2394.9564 -2027.829 -2027.829 15314.431 -15314.431 - 2470 2407.8988 -2029.1194 -2029.1194 14893.014 -14893.014 - 2480 2405.0352 -2029.4425 -2029.4425 13742.36 -13742.36 - 2490 2364.9068 -2027.3747 -2027.3747 13348.894 -13348.894 - 2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38 -Loop time of 0.12358 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38 - 2523 2355.0465 -2213.3154 -2213.3154 12789.52 -12789.52 -Loop time of 0.0536411 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.31661856 -2213.30142478 -2213.31535033 - Force two-norm initial, final = 69.1347 0.476573 - Force max component initial, final = 7.12686 0.0601496 - Final line search alpha, max atom move = 0.0792923 0.0047694 - Iterations, force evaluations = 23 46 - -Pair time (%) = 0.172709 (321.972) -Neigh time (%) = 0.00349355 (6.51282) -Comm time (%) = 0.00100446 (1.87255) -Outpt time (%) = 0.000332117 (0.619147) -Other time (%) = -0.123899 (-230.977) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.307 -2213.307 -3381.196 3381.196 - 2510 0.018047875 -2213.308 -2213.308 -3381.598 3381.598 - 2520 0.14319076 -2213.3156 -2213.3156 -3384.393 3384.393 - 2530 0.25468186 -2213.3289 -2213.3289 -3380.9672 3380.9672 - 2540 0.056941333 -2213.3325 -2213.3325 -3383.0963 3383.0963 - 2550 0.028259241 -2213.3343 -2213.3343 -3382.9115 3382.9115 - 2560 0.0055107411 -2213.3364 -2213.3364 -3383.6265 3383.6265 - 2570 0.00065858332 -2213.3366 -2213.3366 -3383.4436 3383.4436 - 2580 0.0056706084 -2213.3369 -2213.3369 -3383.3307 3383.3307 - 2590 0.00020004931 -2213.3373 -2213.3373 -3383.457 3383.457 - 2600 0.00032656529 -2213.3373 -2213.3373 -3383.4445 3383.4445 - 2610 0.0011945625 -2213.3374 -2213.3374 -3383.3764 3383.3764 - 2613 1.5438392e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862 -Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.33736432 -2213.33736474 - Force two-norm initial, final = 0.481256 0.00664354 - Force max component initial, final = 0.0519309 0.000566895 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.102127 (91.048) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000925541 (0.825139) -Outpt time (%) = 0.000790119 (0.704408) -Other time (%) = 0.00832558 (7.42243) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2613 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 - 2614 2.8777174e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863 -Loop time of 0.00211596 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736474 -2213.33736474 -2213.33736474 - Force two-norm initial, final = 0.00664354 0.00664354 - Force max component initial, final = 0.000566895 0.000566895 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190306 (89.938) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.698592) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198126 (9.36338) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2510 2391.4653 -2027.8678 -2027.8678 15283.588 -15283.588 - 2520 2402.7061 -2029.3067 -2029.3067 14830.477 -14830.477 - 2530 2398.2796 -2029.7706 -2029.7706 13663.228 -13663.228 - 2540 2356.7528 -2027.8259 -2027.8259 13266.674 -13266.674 - 2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792 -Loop time of 0.120725 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 Mbytes -Step Temp PotEng pe Press press - 2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792 - 2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499 -Loop time of 0.046308 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.93923895 -2213.25177443 -2213.2673136 - Force two-norm initial, final = 69.026 0.525238 - Force max component initial, final = 7.11239 0.0927077 - Final line search alpha, max atom move = 0.0831899 0.00771234 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.162641 (351.215) -Neigh time (%) = 0.00346112 (7.47413) -Comm time (%) = 0.000874758 (1.889) -Outpt time (%) = 0.000405073 (0.874736) -Other time (%) = -0.121073 (-261.452) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.307 -2213.307 -3381.196 3381.196 - 2560 0.018060131 -2213.308 -2213.308 -3381.598 3381.598 - 2570 0.1425657 -2213.3156 -2213.3156 -3384.3993 3384.3993 - 2580 0.23728158 -2213.3286 -2213.3286 -3381.0507 3381.0507 - 2590 0.06148011 -2213.3329 -2213.3329 -3383.1344 3383.1344 - 2600 0.029400173 -2213.3346 -2213.3346 -3382.9587 3382.9587 - 2610 0.00065650591 -2213.3365 -2213.3365 -3383.1326 3383.1326 - 2620 0.0015557012 -2213.3369 -2213.3369 -3383.5639 3383.5639 - 2630 0.0003471409 -2213.337 -2213.337 -3383.4413 3383.4413 - 2640 0.0023970804 -2213.3371 -2213.3371 -3383.4377 3383.4377 - 2650 0.00028149484 -2213.3373 -2213.3373 -3383.4172 3383.4172 - 2660 0.00012964728 -2213.3373 -2213.3373 -3383.3928 3383.3928 - 2670 0.00061713131 -2213.3373 -2213.3373 -3383.3852 3383.3852 - 2680 2.6220663e-06 -2213.3374 -2213.3374 -3383.3935 3383.3935 - 2690 7.0666939e-05 -2213.3374 -2213.3374 -3383.4014 3383.4014 - 2700 2.4843042e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2702 9.4692414e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.150415 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.33737822 -2213.33737842 - Force two-norm initial, final = 0.481256 0.00371103 - Force max component initial, final = 0.0519309 0.000326815 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.137302 (91.2821) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00123119 (0.818531) -Outpt time (%) = 0.00100255 (0.666523) -Other time (%) = 0.0108793 (7.23284) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2702 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 2703 8.9792178e-09 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.00210404 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737842 -2213.33737842 -2213.33737842 - Force two-norm initial, final = 0.00371103 0.00371103 - Force max component initial, final = 0.000326815 0.000326815 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190115 (90.3569) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.804533) -Outpt time (%) = 0 (0) -Other time (%) = 0.000185966 (8.83853) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2560 2389.4145 -2027.8916 -2027.8916 15265.314 -15265.314 - 2570 2399.9341 -2029.4154 -2029.4154 14795.917 -14795.917 - 2580 2394.9514 -2029.9476 -2029.9476 13623.45 -13623.45 - 2590 2353.0259 -2028.0517 -2028.0517 13230.376 -13230.376 - 2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758 -Loop time of 0.120947 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.80017 Mbytes -Step Temp PotEng pe Press press - 2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758 - 2622 2343.4006 -2213.2972 -2213.2972 12713.263 -12713.263 -Loop time of 0.0508509 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.23653306 -2213.27970864 -2213.29716109 - Force two-norm initial, final = 68.9784 0.771583 - Force max component initial, final = 7.10589 0.100529 - Final line search alpha, max atom move = 0.0587846 0.00590955 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.167159 (328.723) -Neigh time (%) = 0.00351405 (6.9105) -Comm time (%) = 0.00103235 (2.03016) -Outpt time (%) = 0.000347137 (0.682658) -Other time (%) = -0.121201 (-238.347) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.307 -2213.307 -3381.196 3381.196 - 2610 0.018132971 -2213.308 -2213.308 -3381.5982 3381.5982 - 2620 0.15272291 -2213.3158 -2213.3158 -3384.3705 3384.3705 - 2630 0.22947086 -2213.3285 -2213.3285 -3380.9348 3380.9348 - 2640 0.00018544562 -2213.3324 -2213.3324 -3383.1646 3383.1646 - 2650 0.021744424 -2213.3336 -2213.3336 -3384.2062 3384.2062 - 2660 0.0013892688 -2213.335 -2213.335 -3383.2662 3383.2662 - 2670 0.01301189 -2213.3358 -2213.3358 -3383.3732 3383.3732 - 2680 1.0549442e-05 -2213.3366 -2213.3366 -3383.5605 3383.5605 - 2690 0.001591511 -2213.3367 -2213.3367 -3383.4649 3383.4649 - 2700 0.0078777486 -2213.3372 -2213.3372 -3383.3014 3383.3014 - 2710 2.8314469e-05 -2213.3373 -2213.3373 -3383.423 3383.423 - 2720 0.00043820676 -2213.3373 -2213.3373 -3383.3957 3383.3957 - 2728 2.7699696e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945 -Loop time of 0.127283 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.33735523 -2213.33735585 - Force two-norm initial, final = 0.481256 0.00635255 - Force max component initial, final = 0.0519309 0.000399826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.115845 (91.014) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105953 (0.832422) -Outpt time (%) = 0.000803947 (0.631622) -Other time (%) = 0.00957417 (7.52195) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2728 0 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2729 2.6311471e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735585 -2213.33735585 -2213.33735585 - Force two-norm initial, final = 0.00635255 0.00635255 - Force max component initial, final = 0.000399826 0.000399826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00189805 (89.4897) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.854317) -Outpt time (%) = 0 (0) -Other time (%) = 0.000204802 (9.65603) - -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 = 6.60943 Mbytes -Step Temp PotEng pe Press press - 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 - 2460 2405.7822 -2030.219 -2030.219 14240.802 -14240.802 - 2470 2334.4086 -2026.3216 -2026.3216 13265.792 -13265.792 - 2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319 - 2490 2371.2479 -2030.1612 -2030.1612 11600.19 -11600.19 - 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 -Loop time of 0.121514 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 - 2520 2290.647 -2213.2185 -2213.2185 12340.847 -12340.847 -Loop time of 0.0438869 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.46264415 -2213.19693829 -2213.21848619 - Force two-norm initial, final = 69.8765 0.704411 - Force max component initial, final = 5.70526 0.106027 - Final line search alpha, max atom move = 0.0411701 0.00436513 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.161828 (368.739) -Neigh time (%) = 0.00272775 (6.2154) -Comm time (%) = 0.000828981 (1.8889) -Outpt time (%) = 0.000332117 (0.756757) -Other time (%) = -0.12183 (-277.6) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 - 2510 0.037187211 -2213.2836 -2213.2836 -3379.6881 3379.6881 - 2520 0.16243442 -2213.2928 -2213.2928 -3390.7957 3390.7957 - 2530 0.37283624 -2213.31 -2213.31 -3375.7908 3375.7908 - 2540 0.25055919 -2213.3325 -2213.3325 -3383.3135 3383.3135 - 2550 0.00015430539 -2213.3332 -2213.3332 -3381.9033 3381.9033 - 2560 0.00948037 -2213.3338 -2213.3338 -3383.6969 3383.6969 - 2570 0.031061417 -2213.3352 -2213.3352 -3382.0469 3382.0469 - 2580 3.7454087e-05 -2213.3369 -2213.3369 -3383.7998 3383.7998 - 2590 0.0012267236 -2213.337 -2213.337 -3383.3 3383.3 - 2600 0.0016426719 -2213.3372 -2213.3372 -3382.9604 3382.9604 - 2610 0.00093906345 -2213.3373 -2213.3373 -3383.4355 3383.4355 - 2620 0.00067200925 -2213.3373 -2213.3373 -3383.6891 3383.6891 - 2630 2.0651673e-05 -2213.3373 -2213.3373 -3383.486 3383.486 - 2640 8.0993178e-05 -2213.3374 -2213.3374 -3383.3252 3383.3252 - 2643 0.00029433326 -2213.3374 -2213.3374 -3383.3935 3383.3935 -Loop time of 0.141367 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28141777 -2213.33735883 -2213.337362 - Force two-norm initial, final = 0.70445 0.00571095 - Force max component initial, final = 0.0836465 0.000385484 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.129114 (91.3326) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118494 (0.838202) -Outpt time (%) = 0.0009377 (0.663309) -Other time (%) = 0.0101302 (7.16587) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2643 0 -2213.3374 -2213.3374 -3383.3955 3383.3955 - 2644 2.1265002e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955 -Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.337362 -2213.337362 -2213.337362 - Force two-norm initial, final = 0.00571095 0.00571095 - Force max component initial, final = 0.000385484 0.000385484 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019052 (90.2938) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.813559) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187635 (8.89266) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2510 2391.9043 -2027.8647 -2027.8647 15287.156 -15287.156 - 2520 2403.9271 -2029.2805 -2029.2805 14842.762 -14842.762 - 2530 2400.4681 -2029.6971 -2029.6971 13687.095 -13687.095 - 2540 2360.0551 -2027.687 -2027.687 13302.522 -13302.522 - 2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035 -Loop time of 0.121039 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035 - 2571 2351.1189 -2213.2662 -2213.2662 12756.035 -12756.035 -Loop time of 0.0473371 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.71457381 -2213.25268375 -2213.26622677 - Force two-norm initial, final = 69.075 0.345064 - Force max component initial, final = 7.11859 0.0373437 - Final line search alpha, max atom move = 0.0502218 0.00187547 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.163976 (346.4) -Neigh time (%) = 0.00351572 (7.42699) -Comm time (%) = 0.000893354 (1.88722) -Outpt time (%) = 0.000335932 (0.709659) -Other time (%) = -0.121384 (-256.424) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 - 2560 0.037291415 -2213.2836 -2213.2836 -3379.6889 3379.6889 - 2570 0.16674537 -2213.2928 -2213.2928 -3390.8401 3390.8401 - 2580 0.3445975 -2213.3092 -2213.3092 -3375.4815 3375.4815 - 2590 0.20091635 -2213.3323 -2213.3323 -3383.1414 3383.1414 - 2600 0.00011089397 -2213.333 -2213.333 -3382.6276 3382.6276 - 2610 0.0079495138 -2213.3335 -2213.3335 -3383.671 3383.671 - 2620 0.031367263 -2213.3351 -2213.3351 -3382.5637 3382.5637 - 2630 2.7568826e-05 -2213.3369 -2213.3369 -3383.759 3383.759 - 2640 0.0012735193 -2213.337 -2213.337 -3383.3249 3383.3249 - 2650 0.010850676 -2213.3373 -2213.3373 -3383.0989 3383.0989 - 2660 0.0047274036 -2213.3373 -2213.3373 -3383.1745 3383.1745 - 2666 1.1231904e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 -Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28141777 -2213.33735879 -2213.33735901 - Force two-norm initial, final = 0.70445 0.00963911 - Force max component initial, final = 0.0836465 0.000968289 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 116 116 - -Pair time (%) = 0.105098 (91.0186) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000965834 (0.836444) -Outpt time (%) = 0.000735998 (0.637399) -Other time (%) = 0.0086689 (7.50756) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2666 0 -2213.3374 -2213.3374 -3383.3907 3383.3907 - 2667 6.057913e-08 -2213.3374 -2213.3374 -3383.3907 3383.3907 -Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735901 -2213.33735901 -2213.33735901 - Force two-norm initial, final = 0.00963911 0.00963911 - Force max component initial, final = 0.000968289 0.000968289 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190306 (89.5144) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.796232) -Outpt time (%) = 0 (0) -Other time (%) = 0.000205994 (9.68936) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2560 2391.6764 -2027.8669 -2027.8669 15285.212 -15285.212 - 2570 2403.4434 -2029.2934 -2029.2934 14837.555 -14837.555 - 2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086 - 2590 2358.8033 -2027.74 -2027.74 13289.324 -13289.324 - 2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514 -Loop time of 0.121066 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514 - 2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08 -Loop time of 0.04719 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.80126821 -2213.2547417 -2213.26682443 - Force two-norm initial, final = 69.0563 0.430468 - Force max component initial, final = 7.11621 0.0352718 - Final line search alpha, max atom move = 0.0625 0.00220449 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.163865 (347.245) -Neigh time (%) = 0.00352073 (7.46076) -Comm time (%) = 0.000873566 (1.85117) -Outpt time (%) = 0.000333071 (0.705809) -Other time (%) = -0.121402 (-257.263) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 - 2610 0.037349643 -2213.2836 -2213.2836 -3379.6894 3379.6894 - 2620 0.17002388 -2213.2928 -2213.2928 -3390.8617 3390.8617 - 2630 0.34158565 -2213.3091 -2213.3091 -3375.3437 3375.3437 - 2640 0.17265407 -2213.3322 -2213.3322 -3382.6995 3382.6995 - 2650 0.014173491 -2213.3331 -2213.3331 -3383.3317 3383.3317 - 2660 0.053989095 -2213.3355 -2213.3355 -3382.8002 3382.8002 - 2670 0.012350449 -2213.3368 -2213.3368 -3382.9325 3382.9325 - 2680 0.0002112718 -2213.3371 -2213.3371 -3383.6053 3383.6053 - 2690 0.0015827935 -2213.3372 -2213.3372 -3383.4655 3383.4655 - 2700 0.00010414704 -2213.3373 -2213.3373 -3383.5744 3383.5744 - 2709 0.00017298821 -2213.3374 -2213.3374 -3383.3622 3383.3622 -Loop time of 0.109116 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28141777 -2213.33735975 -2213.33736126 - Force two-norm initial, final = 0.70445 0.00840223 - Force max component initial, final = 0.0836465 0.00131024 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0993955 (91.0915) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000900745 (0.825493) -Outpt time (%) = 0.000668049 (0.612237) -Other time (%) = 0.00815177 (7.47073) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2709 0 -2213.3374 -2213.3374 -3383.3634 3383.3634 - 2710 4.6029652e-08 -2213.3374 -2213.3374 -3383.3634 3383.3634 -Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736126 -2213.33736126 -2213.33736126 - Force two-norm initial, final = 0.00840223 0.00840223 - Force max component initial, final = 0.00131024 0.00131024 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00203991 (90.5014) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.708695) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198126 (8.78993) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 - 2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29 - 2520 2445.8238 -2036.8214 -2036.8214 14432.071 -14432.071 - 2530 2500.8478 -2041.1155 -2041.1155 14997.267 -14997.267 - 2540 2359.903 -2032.6103 -2032.6103 16172.382 -16172.382 - 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 -Loop time of 0.120503 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 - 2572 2345.8682 -2213.3 -2213.3 12723.958 -12723.958 -Loop time of 0.057369 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2032.50174736 -2213.28152504 -2213.29999413 - Force two-norm initial, final = 69.4604 0.532617 - Force max component initial, final = 6.53395 0.0661111 - Final line search alpha, max atom move = 0.0617721 0.00408382 - Iterations, force evaluations = 22 48 - -Pair time (%) = 0.174106 (303.485) -Neigh time (%) = 0.0028038 (4.88731) -Comm time (%) = 0.00104856 (1.82776) -Outpt time (%) = 0.000330687 (0.57642) -Other time (%) = -0.12092 (-210.777) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 - 2560 0.038508166 -2213.2208 -2213.2208 -3391.5366 3391.5366 - 2570 0.28985382 -2213.2362 -2213.2362 -3391.5262 3391.5262 - 2580 0.84338735 -2213.2797 -2213.2797 -3384.0172 3384.0172 - 2590 0.39321119 -2213.3308 -2213.3308 -3377.8668 3377.8668 - 2600 0.038762082 -2213.3335 -2213.3335 -3381.3585 3381.3585 - 2610 0.016999244 -2213.3354 -2213.3354 -3384.0315 3384.0315 - 2620 0.00084955068 -2213.3356 -2213.3356 -3384.0579 3384.0579 - 2630 0.001088443 -2213.3363 -2213.3363 -3382.8626 3382.8626 - 2640 0.0030553708 -2213.3365 -2213.3365 -3383.7443 3383.7443 - 2650 0.00093162151 -2213.337 -2213.337 -3383.7507 3383.7507 - 2660 0.00032884233 -2213.3371 -2213.3371 -3383.4206 3383.4206 - 2670 0.001894289 -2213.3372 -2213.3372 -3383.3076 3383.3076 - 2680 0.0033277836 -2213.3374 -2213.3374 -3383.3405 3383.3405 - 2687 0.00088026818 -2213.3374 -2213.3374 -3383.4087 3383.4087 -Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.21848619 -2213.33736317 -2213.3373674 - Force two-norm initial, final = 0.704411 0.00538457 - Force max component initial, final = 0.106027 0.000385627 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 137 137 - -Pair time (%) = 0.123737 (91.2242) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00120211 (0.886242) -Outpt time (%) = 0.000869036 (0.640689) -Other time (%) = 0.00983238 (7.24884) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2687 0 -2213.3374 -2213.3374 -3383.4148 3383.4148 - 2688 1.8903847e-08 -2213.3374 -2213.3374 -3383.4148 3383.4148 -Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373674 -2213.3373674 -2213.3373674 - Force two-norm initial, final = 0.00538457 0.00538457 - Force max component initial, final = 0.000385627 0.000385627 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185895 (87.9824) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.767321) -Outpt time (%) = 0 (0) -Other time (%) = 0.000237703 (11.2503) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2560 2388.4936 -2027.9002 -2027.9002 15257.446 -15257.446 - 2570 2397.9433 -2029.4677 -2029.4677 14774.602 -14774.602 - 2580 2391.4516 -2030.0708 -2030.0708 13585.461 -13585.461 - 2590 2347.5405 -2028.2768 -2028.2768 13172.655 -13172.655 - 2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482 -Loop time of 0.12076 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482 - 2622 2335.735 -2213.2971 -2213.2971 12658.902 -12658.902 -Loop time of 0.0500629 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.61364179 -2213.28019217 -2213.29711701 - Force two-norm initial, final = 68.8949 0.587493 - Force max component initial, final = 7.09529 0.155851 - Final line search alpha, max atom move = 0.0793543 0.0123674 - Iterations, force evaluations = 22 42 - -Pair time (%) = 0.166397 (332.375) -Neigh time (%) = 0.00345993 (6.91117) -Comm time (%) = 0.000894785 (1.78732) -Outpt time (%) = 0.000328541 (0.656256) -Other time (%) = -0.121017 (-241.73) - -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: 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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 - 2610 0.038501586 -2213.2208 -2213.2208 -3391.5366 3391.5366 - 2620 0.29517111 -2213.2363 -2213.2363 -3391.4899 3391.4899 - 2630 0.79292448 -2213.2794 -2213.2794 -3384.3891 3384.3891 - 2640 0.40937593 -2213.3303 -2213.3303 -3377.6902 3377.6902 - 2650 0.00026914839 -2213.3335 -2213.3335 -3381.9826 3381.9826 - 2660 0.016801696 -2213.3345 -2213.3345 -3383.4858 3383.4858 - 2670 0.030433235 -2213.3356 -2213.3356 -3382.6553 3382.6553 - 2680 0.00086883933 -2213.3365 -2213.3365 -3383.0665 3383.0665 - 2690 0.0029000354 -2213.3367 -2213.3367 -3383.7931 3383.7931 - 2700 0.0010362308 -2213.3369 -2213.3369 -3383.445 3383.445 - 2710 0.0049463435 -2213.3371 -2213.3371 -3383.2517 3383.2517 - 2720 8.1880507e-05 -2213.3372 -2213.3372 -3383.3736 3383.3736 - 2730 0.00062272492 -2213.3373 -2213.3373 -3383.4303 3383.4303 - 2740 0.00013316373 -2213.3373 -2213.3373 -3383.401 3383.401 - 2750 6.6598857e-05 -2213.3373 -2213.3373 -3383.4002 3383.4002 - 2755 0.00018602952 -2213.3373 -2213.3373 -3383.4045 3383.4045 -Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.21848619 -2213.33733819 -2213.33734063 - Force two-norm initial, final = 0.704411 0.00794925 - Force max component initial, final = 0.106027 0.000628065 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.139796 (90.5897) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00132203 (0.856692) -Outpt time (%) = 0.00104809 (0.679174) -Other time (%) = 0.0121517 (7.87446) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2755 0 -2213.3373 -2213.3373 -3383.4058 3383.4058 - 2756 4.1200354e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058 -Loop time of 0.00212479 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734063 -2213.33734063 -2213.33734063 - Force two-norm initial, final = 0.00794925 0.00794925 - Force max component initial, final = 0.000628065 0.000628065 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190306 (89.5646) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.706912) -Outpt time (%) = 0 (0) -Other time (%) = 0.000206709 (9.72846) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2610 2384.1454 -2027.948 -2027.948 15219.15 -15219.15 - 2620 2391.2819 -2029.7016 -2029.7016 14695.246 -14695.246 - 2630 2382.6674 -2030.4898 -2030.4898 13482.85 -13482.85 - 2640 2336.9747 -2028.861 -2028.861 13065.007 -13065.007 - 2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21 -Loop time of 0.121009 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21 - 2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173 -Loop time of 0.0435698 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.41575112 -2213.24889787 -2213.26741817 - Force two-norm initial, final = 68.7534 0.613243 - Force max component initial, final = 7.07645 0.0841646 - Final line search alpha, max atom move = 0.0726548 0.00611496 - Iterations, force evaluations = 20 35 - -Pair time (%) = 0.1603 (367.916) -Neigh time (%) = 0.00350595 (8.04673) -Comm time (%) = 0.000852346 (1.95628) -Outpt time (%) = 0.000338078 (0.775945) -Other time (%) = -0.121427 (-278.695) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 - 2660 0.038420458 -2213.2208 -2213.2208 -3391.5369 3391.5369 - 2670 0.28289844 -2213.2361 -2213.2361 -3391.5697 3391.5697 - 2680 0.85278096 -2213.28 -2213.28 -3383.8957 3383.8957 - 2690 0.19440825 -2213.3295 -2213.3295 -3381.8387 3381.8387 - 2700 0.036541414 -2213.331 -2213.331 -3382.4734 3382.4734 - 2710 0.011449437 -2213.3332 -2213.3332 -3384.3394 3384.3394 - 2720 0.030965418 -2213.3343 -2213.3343 -3383.9668 3383.9668 - 2730 0.0007213117 -2213.335 -2213.335 -3383.0841 3383.0841 - 2740 0.0050998679 -2213.3353 -2213.3353 -3383.8029 3383.8029 - 2750 0.00033794591 -2213.3364 -2213.3364 -3383.8266 3383.8266 - 2760 0.00046304902 -2213.3366 -2213.3366 -3383.4329 3383.4329 - 2770 0.0037633887 -2213.3368 -2213.3368 -3383.3816 3383.3816 - 2780 0.0026865071 -2213.3373 -2213.3373 -3383.1535 3383.1535 - 2788 0.0013287252 -2213.3373 -2213.3373 -3383.404 3383.404 -Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.21848619 -2213.33733463 -2213.33734111 - Force two-norm initial, final = 0.704411 0.0076481 - Force max component initial, final = 0.106027 0.000538147 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.124695 (91.123) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00123072 (0.899371) -Outpt time (%) = 0.000868082 (0.634368) -Other time (%) = 0.0100486 (7.34323) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2788 0 -2213.3373 -2213.3373 -3383.4131 3383.4131 - 2789 3.8137788e-08 -2213.3373 -2213.3373 -3383.4131 3383.4131 -Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734111 -2213.33734111 -2213.33734111 - Force two-norm initial, final = 0.0076481 0.0076481 - Force max component initial, final = 0.000538147 0.000538147 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00189996 (90.0045) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.813192) -Outpt time (%) = 0 (0) -Other time (%) = 0.000193834 (9.18229) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 - 2560 2383.8815 -2036.3159 -2036.3159 14440.241 -14440.241 - 2570 2377.7617 -2037.2229 -2037.2229 13761.07 -13761.07 - 2580 2281.2513 -2032.055 -2032.055 14922.04 -14922.04 - 2590 2279.0533 -2032.9481 -2032.9481 13609.846 -13609.846 - 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 -Loop time of 0.124195 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 - 2623 2203.5753 -2213.3129 -2213.3129 11749.262 -11749.262 -Loop time of 0.0639169 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2028.76027686 -2213.29229023 -2213.31286579 - Force two-norm initial, final = 69.4409 0.558311 - Force max component initial, final = 5.78926 0.0508449 - Final line search alpha, max atom move = 0.0827799 0.00420893 - Iterations, force evaluations = 23 56 - -Pair time (%) = 0.183165 (286.567) -Neigh time (%) = 0.00373125 (5.83766) -Comm time (%) = 0.00103068 (1.61254) -Outpt time (%) = 0.000330687 (0.517369) -Other time (%) = -0.124341 (-194.535) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.3 -2213.3 -3387.6226 3387.6226 - 2610 0.021961069 -2213.3013 -2213.3013 -3387.4901 3387.4901 - 2620 0.16199633 -2213.3097 -2213.3097 -3385.9836 3385.9836 - 2630 0.34866892 -2213.3286 -2213.3286 -3381.7043 3381.7043 - 2640 0.042184673 -2213.3321 -2213.3321 -3383.1254 3383.1254 - 2650 0.017936621 -2213.3331 -2213.3331 -3383.6324 3383.6324 - 2660 0.04957513 -2213.3356 -2213.3356 -3382.6263 3382.6263 - 2670 0.00066960525 -2213.3362 -2213.3362 -3383.6494 3383.6494 - 2680 0.0002010626 -2213.3363 -2213.3363 -3383.4759 3383.4759 - 2690 0.0029070953 -2213.3365 -2213.3365 -3383.5287 3383.5287 - 2700 0.010579016 -2213.3371 -2213.3371 -3383.4637 3383.4637 - 2710 0.00010556534 -2213.3373 -2213.3373 -3383.4342 3383.4342 - 2720 4.017311e-05 -2213.3373 -2213.3373 -3383.3894 3383.3894 - 2730 0.00041027669 -2213.3373 -2213.3373 -3383.398 3383.398 -Loop time of 0.130638 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29999413 -2213.33731602 -2213.33732053 - Force two-norm initial, final = 0.532617 0.00985588 - Force max component initial, final = 0.0661111 0.000931893 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.119609 (91.5574) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010705 (0.81944) -Outpt time (%) = 0.000801802 (0.613759) -Other time (%) = 0.00915694 (7.00941) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2213.3373 -2213.3373 -3383.4008 3383.4008 - 2731 6.3334398e-08 -2213.3373 -2213.3373 -3383.4008 3383.4008 -Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732053 -2213.33732053 -2213.33732053 - Force two-norm initial, final = 0.00985588 0.00985588 - Force max component initial, final = 0.000931893 0.000931893 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019362 (90.4746) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.735294) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188112 (8.79011) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2610 2390.5484 -2027.8819 -2027.8819 15274.824 -15274.824 - 2620 2402.5912 -2029.3501 -2029.3501 14823.775 -14823.775 - 2630 2399.5313 -2029.7853 -2029.7853 13673.662 -13673.662 - 2640 2359.912 -2027.7585 -2027.7585 13303.975 -13303.975 - 2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987 -Loop time of 0.123201 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987 - 2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573 -Loop time of 0.048064 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.76241038 -2213.25376533 -2213.26663662 - Force two-norm initial, final = 69.0807 0.382699 - Force max component initial, final = 7.11891 0.0337523 - Final line search alpha, max atom move = 0.0577787 0.00195016 - Iterations, force evaluations = 21 39 - -Pair time (%) = 0.166895 (347.235) -Neigh time (%) = 0.00348949 (7.2601) -Comm time (%) = 0.000886679 (1.84479) -Outpt time (%) = 0.000329733 (0.686029) -Other time (%) = -0.123537 (-257.026) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.3 -2213.3 -3387.6226 3387.6226 - 2660 0.021912658 -2213.3013 -2213.3013 -3387.4904 3387.4904 - 2670 0.15151247 -2213.3096 -2213.3096 -3386.0747 3386.0747 - 2680 0.3721365 -2213.3284 -2213.3284 -3381.6339 3381.6339 - 2690 0.11260034 -2213.3309 -2213.3309 -3382.4413 3382.4413 - 2700 8.8948517e-05 -2213.333 -2213.333 -3383.5961 3383.5961 - 2710 0.013946361 -2213.3338 -2213.3338 -3383.2651 3383.2651 - 2720 0.048402731 -2213.3368 -2213.3368 -3383.1603 3383.1603 - 2730 7.2584606e-05 -2213.337 -2213.337 -3383.4915 3383.4915 - 2740 0.0017494553 -2213.3371 -2213.3371 -3383.4017 3383.4017 - 2750 0.0037906335 -2213.3373 -2213.3373 -3383.2965 3383.2965 - 2760 0.00010459873 -2213.3373 -2213.3373 -3383.384 3383.384 - 2770 4.586215e-05 -2213.3373 -2213.3373 -3383.3941 3383.3941 - 2780 0.00035880122 -2213.3374 -2213.3374 -3383.3891 3383.3891 - 2789 1.0915084e-05 -2213.3374 -2213.3374 -3383.3964 3383.3964 -Loop time of 0.139734 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29999413 -2213.33737702 -2213.33737726 - Force two-norm initial, final = 0.532617 0.00427582 - Force max component initial, final = 0.0661111 0.000357166 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.12641 (90.4649) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00124264 (0.889288) -Outpt time (%) = 0.00123429 (0.883316) -Other time (%) = 0.0108469 (7.7625) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2789 0 -2213.3374 -2213.3374 -3383.3964 3383.3964 - 2790 1.1920338e-08 -2213.3374 -2213.3374 -3383.3964 3383.3964 -Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737726 -2213.33737726 -2213.33737726 - Force two-norm initial, final = 0.00427582 0.00427582 - Force max component initial, final = 0.000357166 0.000357166 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00207615 (87.7115) -Neigh time (%) = 0 (0) -Comm time (%) = 2.21729e-05 (0.936745) -Outpt time (%) = 0 (0) -Other time (%) = 0.000268698 (11.3517) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2660 2394.1745 -2027.8414 -2027.8414 15306.873 -15306.873 - 2670 2408.0038 -2029.1555 -2029.1555 14888.874 -14888.874 - 2680 2406.6817 -2029.443 -2029.443 13756.99 -13756.99 - 2690 2368.7607 -2027.2814 -2027.2814 13393.14 -13393.14 - 2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092 -Loop time of 0.123314 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092 - 2722 2361.9296 -2213.3094 -2213.3094 12834.699 -12834.699 -Loop time of 0.0527229 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2027.09190931 -2213.29540775 -2213.30941025 - Force two-norm initial, final = 69.2002 0.328645 - Force max component initial, final = 7.13475 0.0555676 - Final line search alpha, max atom move = 0.0526184 0.00292388 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.171623 (325.519) -Neigh time (%) = 0.00341535 (6.47791) -Comm time (%) = 0.0010066 (1.90923) -Outpt time (%) = 0.000334024 (0.633547) -Other time (%) = -0.123656 (-234.54) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3 -2213.3 -3387.6226 3387.6226 - 2710 0.021893325 -2213.3013 -2213.3013 -3387.4905 3387.4905 - 2720 0.15261602 -2213.3096 -2213.3096 -3386.0667 3386.0667 - 2730 0.38417693 -2213.3287 -2213.3287 -3381.5552 3381.5552 - 2740 0.042207238 -2213.3321 -2213.3321 -3383.0607 3383.0607 - 2750 0.0054849133 -2213.3336 -2213.3336 -3383.9324 3383.9324 - 2760 0.011520935 -2213.3361 -2213.3361 -3383.4124 3383.4124 - 2770 0.0012269473 -2213.3362 -2213.3362 -3383.6132 3383.6132 - 2780 0.0071298185 -2213.3366 -2213.3366 -3383.467 3383.467 - 2790 0.00090798784 -2213.337 -2213.337 -3383.9515 3383.9515 - 2800 0.0015805763 -2213.3373 -2213.3373 -3383.4468 3383.4468 - 2810 0.00023311502 -2213.3373 -2213.3373 -3383.3931 3383.3931 - 2820 0.0007984469 -2213.3373 -2213.3373 -3383.4483 3383.4483 - 2822 0.0009304784 -2213.3374 -2213.3374 -3383.4229 3383.4229 -Loop time of 0.124901 on 1 procs for 122 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29999413 -2213.33735458 -2213.33736113 - Force two-norm initial, final = 0.532617 0.00709815 - Force max component initial, final = 0.0661111 0.000642012 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 122 122 - -Pair time (%) = 0.111988 (89.661) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010097 (0.808402) -Outpt time (%) = 0.000878096 (0.703033) -Other time (%) = 0.0110257 (8.82752) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2822 0 -2213.3374 -2213.3374 -3383.4293 3383.4293 - 2823 3.285026e-08 -2213.3374 -2213.3374 -3383.4293 3383.4293 -Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736113 -2213.33736113 -2213.33736113 - Force two-norm initial, final = 0.00709815 0.00709815 - Force max component initial, final = 0.000642012 0.000642012 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193286 (87.577) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.712974) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258446 (11.7101) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 - 2610 2269.8271 -2033.226 -2033.226 11579.971 -11579.971 - 2620 2298.4481 -2035.0279 -2035.0279 13159.899 -13159.899 - 2630 2304.2756 -2035.2279 -2035.2279 14820.266 -14820.266 - 2640 2290.7793 -2034.0549 -2034.0549 15928.458 -15928.458 - 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 -Loop time of 0.122406 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 - 2672 2336.1648 -2213.2839 -2213.2839 12657.598 -12657.598 -Loop time of 0.061218 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2036.70135517 -2213.27613075 -2213.28389721 - Force two-norm initial, final = 68.2911 0.392792 - Force max component initial, final = 5.37245 0.0302612 - Final line search alpha, max atom move = 0.0625 0.00189133 - Iterations, force evaluations = 22 52 - -Pair time (%) = 0.179651 (293.46) -Neigh time (%) = 0.00288486 (4.71244) -Comm time (%) = 0.00102401 (1.67272) -Outpt time (%) = 0.000351191 (0.573672) -Other time (%) = -0.122693 (-200.419) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 - 2660 0.024035206 -2213.3143 -2213.3143 -3385.0427 3385.0427 - 2670 0.15529892 -2213.3226 -2213.3226 -3384.611 3384.611 - 2680 0.16987767 -2213.3294 -2213.3294 -3381.3818 3381.3818 - 2690 0.12929563 -2213.3342 -2213.3342 -3383.5537 3383.5537 - 2700 0.023461903 -2213.3357 -2213.3357 -3383.1117 3383.1117 - 2710 0.0016618437 -2213.3361 -2213.3361 -3382.9554 3382.9554 - 2720 0.0030987262 -2213.3369 -2213.3369 -3383.5312 3383.5312 - 2730 0.00046588491 -2213.337 -2213.337 -3383.3402 3383.3402 - 2740 0.0022021738 -2213.3371 -2213.3371 -3383.406 3383.406 - 2750 0.0079319029 -2213.3372 -2213.3372 -3383.1653 3383.1653 - 2760 0.0009643137 -2213.3373 -2213.3373 -3383.4244 3383.4244 - 2770 9.3965205e-05 -2213.3374 -2213.3374 -3383.4111 3383.4111 - 2780 0.00037824299 -2213.3374 -2213.3374 -3383.3875 3383.3875 - 2783 0.00041520205 -2213.3374 -2213.3374 -3383.3793 3383.3793 -Loop time of 0.133409 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31286579 -2213.33737427 -2213.33737715 - Force two-norm initial, final = 0.558311 0.00581398 - Force max component initial, final = 0.0508449 0.000414199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.122176 (91.5803) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00117016 (0.877121) -Outpt time (%) = 0.000901699 (0.675891) -Other time (%) = 0.00916076 (6.86667) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2783 0 -2213.3374 -2213.3374 -3383.3821 3383.3821 - 2784 2.2039234e-08 -2213.3374 -2213.3374 -3383.3821 3383.3821 -Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737715 -2213.33737715 -2213.33737715 - Force two-norm initial, final = 0.00581398 0.00581398 - Force max component initial, final = 0.000414199 0.000414199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190592 (90.2359) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.857885) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188112 (8.9062) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2660 2404.2963 -2027.7248 -2027.7248 15396.977 -15396.977 - 2670 2421.9862 -2028.6168 -2028.6168 15061.923 -15061.923 - 2680 2424.0663 -2028.5507 -2028.5507 13962.664 -13962.664 - 2690 2389.1857 -2026.1079 -2026.1079 13593.949 -13593.949 - 2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28 -Loop time of 0.121127 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28 - 2720 2381.8872 -2213.2586 -2213.2586 12967.528 -12967.528 -Loop time of 0.04193 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.49593744 -2213.24166785 -2213.25858293 - Force two-norm initial, final = 69.4664 1.04924 - Force max component initial, final = 7.17047 0.121916 - Final line search alpha, max atom move = 0.0288012 0.00351133 - Iterations, force evaluations = 20 33 - -Pair time (%) = 0.158769 (378.654) -Neigh time (%) = 0.00352025 (8.39555) -Comm time (%) = 0.000819683 (1.95489) -Outpt time (%) = 0.000380754 (0.908073) -Other time (%) = -0.12156 (-289.912) - -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: 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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 - 2710 0.024256979 -2213.3143 -2213.3143 -3385.0416 3385.0416 - 2720 0.17721054 -2213.3228 -2213.3228 -3384.427 3384.427 - 2730 0.16041024 -2213.329 -2213.329 -3381.2244 3381.2244 - 2740 0.00014343209 -2213.3331 -2213.3331 -3383.512 3383.512 - 2750 0.011876984 -2213.3338 -2213.3338 -3384.0087 3384.0087 - 2760 0.037843278 -2213.3359 -2213.3359 -3383.4477 3383.4477 - 2770 0.0012568736 -2213.3363 -2213.3363 -3383.246 3383.246 - 2780 0.00024756113 -2213.3364 -2213.3364 -3383.5885 3383.5885 - 2790 0.0024223774 -2213.3366 -2213.3366 -3383.3603 3383.3603 - 2800 0.0092115919 -2213.3371 -2213.3371 -3383.1355 3383.1355 - 2810 0.00021314572 -2213.3373 -2213.3373 -3383.3854 3383.3854 - 2820 3.6854929e-05 -2213.3373 -2213.3373 -3383.4246 3383.4246 - 2830 0.0003416464 -2213.3373 -2213.3373 -3383.4015 3383.4015 - 2840 0.00094983795 -2213.3374 -2213.3374 -3383.4172 3383.4172 - 2850 6.7923473e-05 -2213.3374 -2213.3374 -3383.3883 3383.3883 -Loop time of 0.14847 on 1 procs for 150 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31286579 -2213.33738297 -2213.3373834 - Force two-norm initial, final = 0.558311 0.00350102 - Force max component initial, final = 0.0508449 0.000319518 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 150 150 - -Pair time (%) = 0.135331 (91.1502) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00123358 (0.83086) -Outpt time (%) = 0.000940084 (0.633182) -Other time (%) = 0.0109656 (7.38573) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3374 -2213.3374 -3383.3887 3383.3887 - 2851 7.9916871e-09 -2213.3374 -2213.3374 -3383.3887 3383.3887 -Loop time of 0.0021069 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373834 -2213.3373834 -2213.3373834 - Force two-norm initial, final = 0.00350102 0.00350102 - Force max component initial, final = 0.000319518 0.000319518 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190592 (90.4606) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.80344) -Outpt time (%) = 0 (0) -Other time (%) = 0.000184059 (8.736) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2710 2401.3262 -2027.7597 -2027.7597 15370.423 -15370.423 - 2720 2418.086 -2028.774 -2028.774 15012.71 -15012.71 - 2730 2419.4182 -2028.8011 -2028.8011 13907.084 -13907.084 - 2740 2383.9067 -2026.4245 -2026.4245 13543.189 -13543.189 - 2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974 -Loop time of 0.125927 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974 - 2770 2377.0068 -2213.2899 -2213.2899 12933.955 -12933.955 -Loop time of 0.0444009 on 1 procs for 20 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.91802084 -2213.27110679 -2213.28989121 - Force two-norm initial, final = 69.3992 0.423421 - Force max component initial, final = 7.16136 0.0519814 - Final line search alpha, max atom move = 0.0625 0.00324884 - Iterations, force evaluations = 20 34 - -Pair time (%) = 0.165758 (373.322) -Neigh time (%) = 0.00350165 (7.88644) -Comm time (%) = 0.00114942 (2.58872) -Outpt time (%) = 0.000332355 (0.748533) -Other time (%) = -0.126341 (-284.546) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 - 2760 0.023975557 -2213.3143 -2213.3143 -3385.043 3385.043 - 2770 0.15154705 -2213.3225 -2213.3225 -3384.6423 3384.6423 - 2780 0.18078731 -2213.3297 -2213.3297 -3381.4732 3381.4732 - 2790 0.055777322 -2213.3331 -2213.3331 -3382.2226 3382.2226 - 2800 0.046619357 -2213.3348 -2213.3348 -3382.8511 3382.8511 - 2810 0.010608082 -2213.3354 -2213.3354 -3383.3154 3383.3154 - 2820 0.014133412 -2213.3357 -2213.3357 -3382.7382 3382.7382 - 2830 0.00010907666 -2213.3366 -2213.3366 -3382.9694 3382.9694 - 2840 3.1952114e-05 -2213.3368 -2213.3368 -3383.5589 3383.5589 - 2850 0.0008285273 -2213.3368 -2213.3368 -3383.4027 3383.4027 - 2860 0.0044814414 -2213.3371 -2213.3371 -3383.4827 3383.4827 - 2870 1.7508188e-05 -2213.3373 -2213.3373 -3383.3143 3383.3143 - 2880 1.4670102e-05 -2213.3373 -2213.3373 -3383.4319 3383.4319 - 2890 9.7619561e-05 -2213.3373 -2213.3373 -3383.3771 3383.3771 - 2899 0.00054675532 -2213.3374 -2213.3374 -3383.397 3383.397 -Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31286579 -2213.33736041 -2213.33736622 - Force two-norm initial, final = 0.558311 0.00573709 - Force max component initial, final = 0.0508449 0.000373708 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 149 149 - -Pair time (%) = 0.13971 (91.1602) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122857 (0.801635) -Outpt time (%) = 0.00103569 (0.675782) -Other time (%) = 0.0112834 (7.36235) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2899 0 -2213.3374 -2213.3374 -3383.4008 3383.4008 - 2900 2.1460125e-08 -2213.3374 -2213.3374 -3383.4008 3383.4008 -Loop time of 0.00238585 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736622 -2213.33736622 -2213.33736622 - Force two-norm initial, final = 0.00573709 0.00573709 - Force max component initial, final = 0.000373708 0.000373708 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00215602 (90.3667) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.69951) -Outpt time (%) = 0 (0) -Other time (%) = 0.000213146 (8.93375) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 - 2660 2339.5553 -2036.8276 -2036.8276 14828.088 -14828.088 - 2670 2339.2286 -2036.6364 -2036.6364 16046.794 -16046.794 - 2680 2401.026 -2040.4986 -2040.4986 16316.14 -16316.14 - 2690 2335.5768 -2035.94 -2035.94 14970.418 -14970.418 - 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 -Loop time of 0.12285 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 - 2723 2322.0759 -2213.3146 -2213.3146 12574.215 -12574.215 -Loop time of 0.0590401 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2034.75746231 -2213.29750171 -2213.31461564 - Force two-norm initial, final = 70.7891 0.54292 - Force max component initial, final = 7.1913 0.068995 - Final line search alpha, max atom move = 0.119149 0.00822069 - Iterations, force evaluations = 23 51 - -Pair time (%) = 0.177329 (300.353) -Neigh time (%) = 0.00367332 (6.22173) -Comm time (%) = 0.000970364 (1.64357) -Outpt time (%) = 0.000332117 (0.562528) -Other time (%) = -0.123264 (-208.781) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 - 2710 0.011907654 -2213.2846 -2213.2846 -3387.3734 3387.3734 - 2720 0.094796429 -2213.2893 -2213.2893 -3387.3286 3387.3286 - 2730 0.35264359 -2213.3097 -2213.3097 -3383.4963 3383.4963 - 2740 0.058491897 -2213.3316 -2213.3316 -3383.6374 3383.6374 - 2750 9.3899709e-05 -2213.3323 -2213.3323 -3383.8518 3383.8518 - 2760 0.0083465617 -2213.3328 -2213.3328 -3383.9112 3383.9112 - 2770 0.03673068 -2213.3349 -2213.3349 -3383.3234 3383.3234 - 2780 2.7623103e-05 -2213.3367 -2213.3367 -3383.4184 3383.4184 - 2790 0.0021520136 -2213.3369 -2213.3369 -3383.3923 3383.3923 - 2800 0.00030655497 -2213.3372 -2213.3372 -3383.4107 3383.4107 - 2810 0.00022771938 -2213.3372 -2213.3372 -3383.4155 3383.4155 - 2820 0.0011179353 -2213.3373 -2213.3373 -3383.4034 3383.4034 - 2828 0.00048234964 -2213.3373 -2213.3373 -3383.3961 3383.3961 -Loop time of 0.128531 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28389721 -2213.3373206 -2213.33732571 - Force two-norm initial, final = 0.392792 0.0087732 - Force max component initial, final = 0.0302612 0.000670899 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.118042 (91.8393) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105 (0.81692) -Outpt time (%) = 0.000803232 (0.624933) -Other time (%) = 0.00863576 (6.71882) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2828 0 -2213.3373 -2213.3373 -3383.3994 3383.3994 - 2829 5.0183967e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994 -Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732571 -2213.33732571 -2213.33732571 - Force two-norm initial, final = 0.0087732 0.0087732 - Force max component initial, final = 0.000670899 0.000670899 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193095 (90.2295) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.802139) -Outpt time (%) = 0 (0) -Other time (%) = 0.000191927 (8.96836) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2710 2404.2769 -2027.7274 -2027.7274 15396.403 -15396.403 - 2720 2422.6738 -2028.6146 -2028.6146 15067.16 -15067.16 - 2730 2425.6625 -2028.512 -2028.512 13979.376 -13979.376 - 2740 2391.8171 -2026.0104 -2026.0104 13623.812 -13623.812 - 2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22 -Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22 - 2771 2385.682 -2213.2503 -2213.2503 13001.339 -13001.339 -Loop time of 0.043509 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.32643618 -2213.23475424 -2213.25025365 - Force two-norm initial, final = 69.5062 0.860195 - Force max component initial, final = 7.1754 0.121135 - Final line search alpha, max atom move = 0.0583136 0.00706382 - Iterations, force evaluations = 21 34 - -Pair time (%) = 0.162332 (373.099) -Neigh time (%) = 0.0037334 (8.58074) -Comm time (%) = 0.000841379 (1.9338) -Outpt time (%) = 0.000331163 (0.761138) -Other time (%) = -0.123729 (-284.375) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 - 2760 0.011882408 -2213.2846 -2213.2846 -3387.3735 3387.3735 - 2770 0.091157521 -2213.2892 -2213.2892 -3387.3535 3387.3535 - 2780 0.38082084 -2213.3102 -2213.3102 -3383.2567 3383.2567 - 2790 0.31389351 -2213.3341 -2213.3341 -3381.2733 3381.2733 - 2800 0.00049706754 -2213.3346 -2213.3346 -3383.4822 3383.4822 - 2810 0.008427959 -2213.3351 -2213.3351 -3383.7627 3383.7627 - 2820 0.0012545703 -2213.336 -2213.336 -3383.4781 3383.4781 - 2830 0.0080703522 -2213.3364 -2213.3364 -3383.51 3383.51 - 2840 0.014433762 -2213.337 -2213.337 -3383.3089 3383.3089 - 2850 0.0006194293 -2213.337 -2213.337 -3383.4332 3383.4332 - 2860 0.0039014495 -2213.3373 -2213.3373 -3383.4148 3383.4148 - 2865 0.00024216472 -2213.3373 -2213.3373 -3383.3982 3383.3982 -Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28389721 -2213.33733436 -2213.33733892 - Force two-norm initial, final = 0.392792 0.00967601 - Force max component initial, final = 0.0302612 0.000654511 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.105261 (90.6072) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103307 (0.889249) -Outpt time (%) = 0.000757694 (0.652212) -Other time (%) = 0.00912118 (7.85137) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2865 0 -2213.3373 -2213.3373 -3383.3999 3383.3999 - 2866 6.1043734e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999 -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 = - -2213.33733892 -2213.33733892 -2213.33733892 - Force two-norm initial, final = 0.00967601 0.00967601 - Force max component initial, final = 0.000654511 0.000654511 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193095 (89.899) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.754801) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200748 (9.34621) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2760 2403.6127 -2027.7353 -2027.7353 15390.441 -15390.441 - 2770 2421.8529 -2028.6495 -2028.6495 15056.551 -15056.551 - 2780 2424.7642 -2028.565 -2028.565 13968.355 -13968.355 - 2790 2390.9149 -2026.0725 -2026.0725 13615.454 -13615.454 - 2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703 -Loop time of 0.123265 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703 - 2821 2385.0747 -2213.3077 -2213.3077 12994.159 -12994.159 -Loop time of 0.0472381 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.40295399 -2213.29596924 -2213.30765824 - Force two-norm initial, final = 69.4958 0.32996 - Force max component initial, final = 7.17393 0.063675 - Final line search alpha, max atom move = 0.0625 0.00397969 - Iterations, force evaluations = 21 38 - -Pair time (%) = 0.166053 (351.522) -Neigh time (%) = 0.0036521 (7.73125) -Comm time (%) = 0.000877857 (1.85837) -Outpt time (%) = 0.000331163 (0.701051) -Other time (%) = -0.123676 (-261.813) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 - 2810 0.011817347 -2213.2846 -2213.2846 -3387.3737 3387.3737 - 2820 0.081903413 -2213.2891 -2213.2891 -3387.4167 3387.4167 - 2830 0.39546706 -2213.3099 -2213.3099 -3383.213 3383.213 - 2840 0.16855161 -2213.3325 -2213.3325 -3382.9658 3382.9658 - 2850 0.012755922 -2213.3334 -2213.3334 -3383.4801 3383.4801 - 2860 0.011135494 -2213.335 -2213.335 -3383.7141 3383.7141 - 2870 0.0024411396 -2213.3352 -2213.3352 -3383.6344 3383.6344 - 2880 0.012231643 -2213.3358 -2213.3358 -3383.4381 3383.4381 - 2890 0.012922078 -2213.3368 -2213.3368 -3383.0541 3383.0541 - 2900 9.0825278e-06 -2213.3372 -2213.3372 -3383.3482 3383.3482 - 2910 0.00058133108 -2213.3372 -2213.3372 -3383.3996 3383.3996 - 2920 0.0011229929 -2213.3373 -2213.3373 -3383.3386 3383.3386 - 2926 8.5384093e-05 -2213.3373 -2213.3373 -3383.4 3383.4 -Loop time of 0.127387 on 1 procs for 126 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28389721 -2213.33732317 -2213.33732469 - Force two-norm initial, final = 0.392792 0.00906573 - Force max component initial, final = 0.0302612 0.000604721 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 126 126 - -Pair time (%) = 0.116087 (91.1295) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00102568 (0.805166) -Outpt time (%) = 0.000818729 (0.64271) -Other time (%) = 0.00945544 (7.42261) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2926 0 -2213.3373 -2213.3373 -3383.4006 3383.4006 - 2927 5.3586334e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006 -Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732469 -2213.33732469 -2213.33732469 - Force two-norm initial, final = 0.00906573 0.00906573 - Force max component initial, final = 0.000604721 0.000604721 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193191 (89.4865) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-05 (0.828272) -Outpt time (%) = 0 (0) -Other time (%) = 0.000209093 (9.68526) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 - 2710 2386.8706 -2038.6868 -2038.6868 14802.349 -14802.349 - 2720 2374.7833 -2037.4682 -2037.4682 15908.053 -15908.053 - 2730 2327.7047 -2033.871 -2033.871 15242.355 -15242.355 - 2740 2354.8984 -2035.0375 -2035.0375 15163.139 -15163.139 - 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 -Loop time of 0.121225 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 - 2773 2377.6081 -2213.3254 -2213.3254 12944.956 -12944.956 -Loop time of 0.0626838 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2035.75431384 -2213.31207733 -2213.32544957 - Force two-norm initial, final = 67.5201 0.452591 - Force max component initial, final = 6.17344 0.0407889 - Final line search alpha, max atom move = 0.050699 0.00206796 - Iterations, force evaluations = 23 55 - -Pair time (%) = 0.179192 (285.866) -Neigh time (%) = 0.00351095 (5.60105) -Comm time (%) = 0.00100613 (1.60508) -Outpt time (%) = 0.000416756 (0.664854) -Other time (%) = -0.121442 (-193.737) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 - 2760 0.022197997 -2213.3159 -2213.3159 -3375.6982 3375.6982 - 2770 0.10440112 -2213.3215 -2213.3215 -3387.7894 3387.7894 - 2780 0.13109359 -2213.3271 -2213.3271 -3374.372 3374.372 - 2790 0.18400267 -2213.3351 -2213.3351 -3380.5893 3380.5893 - 2800 0.021884064 -2213.3355 -2213.3355 -3386.099 3386.099 - 2810 0.0055912426 -2213.3358 -2213.3358 -3383.2242 3383.2242 - 2820 0.012146331 -2213.3364 -2213.3364 -3385.9398 3385.9398 - 2830 0.040288279 -2213.3369 -2213.3369 -3381.0405 3381.0405 - 2840 0.00012049675 -2213.3372 -2213.3372 -3383.9107 3383.9107 - 2850 0.00039442542 -2213.3373 -2213.3373 -3383.0638 3383.0638 - 2860 0.00024804042 -2213.3373 -2213.3373 -3383.5925 3383.5925 - 2870 6.33854e-05 -2213.3373 -2213.3373 -3383.3058 3383.3058 - 2880 0.00025904429 -2213.3373 -2213.3373 -3383.4631 3383.4631 - 2890 0.0017789219 -2213.3374 -2213.3374 -3383.1714 3383.1714 - 2893 0.00081046055 -2213.3374 -2213.3374 -3383.3467 3383.3467 -Loop time of 0.142271 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31461564 -2213.33736905 -2213.33738195 - Force two-norm initial, final = 0.54292 0.00779126 - Force max component initial, final = 0.068995 0.00052286 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.129781 (91.2208) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00123048 (0.864883) -Outpt time (%) = 0.000943422 (0.663116) -Other time (%) = 0.0103164 (7.25121) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2893 0 -2213.3374 -2213.3374 -3383.3523 3383.3523 - 2894 3.9578921e-08 -2213.3374 -2213.3374 -3383.3523 3383.3523 -Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738195 -2213.33738195 -2213.33738195 - Force two-norm initial, final = 0.00779126 0.00779126 - Force max component initial, final = 0.00052286 0.00052286 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190401 (90.2373) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.768362) -Outpt time (%) = 0 (0) -Other time (%) = 0.000189781 (8.99435) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2760 2411.5849 -2027.6509 -2027.6509 15460.12 -15460.12 - 2770 2435.3865 -2028.213 -2028.213 15212.592 -15212.592 - 2780 2444.6853 -2027.7167 -2027.7167 14194.41 -14194.41 - 2790 2418.0533 -2024.7659 -2024.7659 13896.205 -13896.205 - 2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418 -Loop time of 0.121149 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418 - 2822 2417.6407 -2213.2914 -2213.2914 13221.438 -13221.438 -Loop time of 0.050281 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2023.43582813 -2213.27602783 -2213.29142085 - Force two-norm initial, final = 69.8743 0.498739 - Force max component initial, final = 7.22279 0.0970619 - Final line search alpha, max atom move = 0.100606 0.00976505 - Iterations, force evaluations = 22 42 - -Pair time (%) = 0.167004 (332.141) -Neigh time (%) = 0.00346184 (6.88498) -Comm time (%) = 0.000946283 (1.88199) -Outpt time (%) = 0.000329733 (0.65578) -Other time (%) = -0.121461 (-241.564) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 - 2810 0.022225844 -2213.3159 -2213.3159 -3375.6987 3375.6987 - 2820 0.10278378 -2213.3214 -2213.3214 -3387.8279 3387.8279 - 2830 0.14027127 -2213.327 -2213.327 -3374.4756 3374.4756 - 2840 0.21596471 -2213.3352 -2213.3352 -3380.8743 3380.8743 - 2850 3.3424764e-05 -2213.3357 -2213.3357 -3384.5141 3384.5141 - 2860 0.0029837615 -2213.3359 -2213.3359 -3383.3918 3383.3918 - 2870 0.012534745 -2213.3365 -2213.3365 -3384.1257 3384.1257 - 2880 1.9919858e-05 -2213.3372 -2213.3372 -3383.3021 3383.3021 - 2890 0.00065613544 -2213.3372 -2213.3372 -3383.476 3383.476 - 2900 0.00071681709 -2213.3373 -2213.3373 -3383.5743 3383.5743 - 2910 0.00045942902 -2213.3373 -2213.3373 -3383.3869 3383.3869 - 2920 7.8635481e-05 -2213.3373 -2213.3373 -3383.4257 3383.4257 - 2930 0.00027136016 -2213.3374 -2213.3374 -3383.4022 3383.4022 -Loop time of 0.12951 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31461564 -2213.3373527 -2213.33735522 - Force two-norm initial, final = 0.54292 0.00661806 - Force max component initial, final = 0.068995 0.000426274 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.117582 (90.7898) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111985 (0.864684) -Outpt time (%) = 0.000808716 (0.624443) -Other time (%) = 0.00999951 (7.72104) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2930 0 -2213.3374 -2213.3374 -3383.4041 3383.4041 - 2931 2.8556829e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041 -Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735522 -2213.33735522 -2213.33735522 - Force two-norm initial, final = 0.00661806 0.00661806 - Force max component initial, final = 0.000426274 0.000426274 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190306 (89.8975) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.720802) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198603 (9.38169) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2810 2418.4359 -2027.5757 -2027.5757 15520.46 -15520.46 - 2820 2445.788 -2027.8434 -2027.8434 15337.231 -15337.231 - 2830 2458.0817 -2027.0621 -2027.0621 14352.392 -14352.392 - 2840 2433.6417 -2023.8747 -2023.8747 14055.386 -14055.386 - 2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756 -Loop time of 0.121273 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756 - 2873 2432.1162 -2213.3032 -2213.3032 13319.239 -13319.239 -Loop time of 0.0533469 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2022.23934245 -2213.2910721 -2213.30322143 - Force two-norm initial, final = 70.0699 0.666257 - Force max component initial, final = 7.24872 0.0846798 - Final line search alpha, max atom move = 0.125 0.010585 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.170149 (318.949) -Neigh time (%) = 0.0034678 (6.50047) -Comm time (%) = 0.000936747 (1.75595) -Outpt time (%) = 0.000333786 (0.62569) -Other time (%) = -0.121541 (-227.831) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 - 2860 0.02233477 -2213.3159 -2213.3159 -3375.7007 3375.7007 - 2870 0.10932617 -2213.3215 -2213.3215 -3387.9392 3387.9392 - 2880 0.13474146 -2213.3267 -2213.3267 -3373.2505 3373.2505 - 2890 0.00017937325 -2213.3318 -2213.3318 -3380.867 3380.867 - 2900 0.014712641 -2213.3326 -2213.3326 -3385.2459 3385.2459 - 2910 0.047986744 -2213.3352 -2213.3352 -3382.2452 3382.2452 - 2920 0.0098165049 -2213.3359 -2213.3359 -3384.064 3384.064 - 2930 0.0068891667 -2213.3367 -2213.3367 -3383.3559 3383.3559 - 2940 0.0016847198 -2213.3368 -2213.3368 -3383.4934 3383.4934 - 2950 0.0064009095 -2213.3371 -2213.3371 -3383.7015 3383.7015 - 2960 0.00011009687 -2213.3372 -2213.3372 -3383.4321 3383.4321 - 2970 0.0011954327 -2213.3373 -2213.3373 -3383.3912 3383.3912 - 2980 1.9292281e-05 -2213.3374 -2213.3374 -3383.4679 3383.4679 - 2982 0.00014745939 -2213.3374 -2213.3374 -3383.4195 3383.4195 -Loop time of 0.131932 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31461564 -2213.33738436 -2213.33738694 - Force two-norm initial, final = 0.54292 0.00593448 - Force max component initial, final = 0.068995 0.000776098 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.119694 (90.7242) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110245 (0.835618) -Outpt time (%) = 0.000867367 (0.657435) -Other time (%) = 0.010268 (7.78278) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2982 0 -2213.3374 -2213.3374 -3383.4205 3383.4205 - 2983 2.29622e-08 -2213.3374 -2213.3374 -3383.4205 3383.4205 -Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738694 -2213.33738694 -2213.33738694 - Force two-norm initial, final = 0.00593448 0.00593448 - Force max component initial, final = 0.000776098 0.000776098 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188994 (90.3465) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.820606) -Outpt time (%) = 0 (0) -Other time (%) = 0.000184774 (8.83292) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 - 2760 2315.2543 -2030.1497 -2030.1497 15783.774 -15783.774 - 2770 2438.5087 -2036.7766 -2036.7766 14521.888 -14521.888 - 2780 2480.6969 -2038.1183 -2038.1183 14542.691 -14542.691 - 2790 2355.5763 -2028.6449 -2028.6449 15642.161 -15642.161 - 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 -Loop time of 0.122197 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 - 2822 2392.0612 -2213.2993 -2213.2993 13029.882 -13029.882 -Loop time of 0.051564 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2029.99322793 -2213.28962597 -2213.29925176 - Force two-norm initial, final = 70.1373 0.434158 - Force max component initial, final = 6.66158 0.0470028 - Final line search alpha, max atom move = 0.125 0.00587536 - Iterations, force evaluations = 22 44 - -Pair time (%) = 0.169047 (327.839) -Neigh time (%) = 0.00361729 (7.01514) -Comm time (%) = 0.00102353 (1.98497) -Outpt time (%) = 0.000339985 (0.659346) -Other time (%) = -0.122463 (-237.498) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 - 2810 0.015858631 -2213.3264 -2213.3264 -3384.4927 3384.4927 - 2820 0.10484889 -2213.3318 -2213.3318 -3383.4189 3383.4189 - 2830 0.071884233 -2213.3337 -2213.3337 -3383.2731 3383.2731 - 2840 0.14122092 -2213.336 -2213.336 -3382.1688 3382.1688 - 2850 0.013132889 -2213.3369 -2213.3369 -3383.2418 3383.2418 - 2860 0.0021111273 -2213.337 -2213.337 -3383.264 3383.264 - 2870 0.0035644354 -2213.3372 -2213.3372 -3383.4092 3383.4092 - 2880 3.4589443e-05 -2213.3373 -2213.3373 -3383.5366 3383.5366 - 2890 0.00031097083 -2213.3373 -2213.3373 -3383.3181 3383.3181 - 2900 0.00010459736 -2213.3373 -2213.3373 -3383.4044 3383.4044 - 2910 0.00038936088 -2213.3374 -2213.3374 -3383.4739 3383.4739 - 2920 4.7468356e-06 -2213.3374 -2213.3374 -3383.4145 3383.4145 - 2930 5.5084422e-05 -2213.3374 -2213.3374 -3383.3795 3383.3795 - 2940 1.0216901e-05 -2213.3374 -2213.3374 -3383.3849 3383.3849 - 2941 1.5546877e-05 -2213.3374 -2213.3374 -3383.3934 3383.3934 -Loop time of 0.139283 on 1 procs for 141 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32544957 -2213.33738181 -2213.33738204 - Force two-norm initial, final = 0.452591 0.002932 - Force max component initial, final = 0.0407889 0.00017746 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 141 141 - -Pair time (%) = 0.127013 (91.1904) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116801 (0.83859) -Outpt time (%) = 0.000970125 (0.696514) -Other time (%) = 0.0101321 (7.27445) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2941 0 -2213.3374 -2213.3374 -3383.3935 3383.3935 - 2942 5.6050019e-09 -2213.3374 -2213.3374 -3383.3935 3383.3935 -Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738204 -2213.33738204 -2213.33738204 - Force two-norm initial, final = 0.002932 0.002932 - Force max component initial, final = 0.00017746 0.00017746 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190616 (89.8315) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808989) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198603 (9.35955) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2810 2412.4242 -2027.6317 -2027.6317 15469.235 -15469.235 - 2820 2433.3249 -2028.1834 -2028.1834 15201.859 -15201.859 - 2830 2438.1895 -2027.8283 -2027.8283 14129.888 -14129.888 - 2840 2405.7545 -2025.1562 -2025.1562 13757.579 -13757.579 - 2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948 -Loop time of 0.121155 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948 - 2873 2398.0474 -2213.2975 -2213.2975 13081.966 -13081.966 -Loop time of 0.0530639 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2024.20307299 -2213.28981678 -2213.29749871 - Force two-norm initial, final = 69.6798 0.264156 - Force max component initial, final = 7.19902 0.028943 - Final line search alpha, max atom move = 0.0625 0.00180894 - Iterations, force evaluations = 23 45 - -Pair time (%) = 0.169713 (319.829) -Neigh time (%) = 0.00351596 (6.6259) -Comm time (%) = 0.000965357 (1.81924) -Outpt time (%) = 0.000339031 (0.638912) -Other time (%) = -0.12147 (-228.913) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 - 2860 0.015772458 -2213.3264 -2213.3264 -3384.4933 3384.4933 - 2870 0.098872952 -2213.3317 -2213.3317 -3383.473 3383.473 - 2880 0.073320533 -2213.3338 -2213.3338 -3383.2649 3383.2649 - 2890 0.049243857 -2213.3335 -2213.3335 -3382.8716 3382.8716 - 2900 0.010599572 -2213.337 -2213.337 -3383.3302 3383.3302 - 2910 0.0023506907 -2213.3371 -2213.3371 -3383.2886 3383.2886 - 2920 6.5936349e-05 -2213.3372 -2213.3372 -3383.1533 3383.1533 - 2930 0.0013583997 -2213.3373 -2213.3373 -3383.4441 3383.4441 - 2940 0.00084542649 -2213.3374 -2213.3374 -3383.4353 3383.4353 - 2950 9.3952797e-06 -2213.3374 -2213.3374 -3383.4469 3383.4469 - 2953 0.00011567271 -2213.3374 -2213.3374 -3383.3969 3383.3969 -Loop time of 0.10254 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32544957 -2213.337381 -2213.33738278 - Force two-norm initial, final = 0.452591 0.00740432 - Force max component initial, final = 0.0407889 0.000662823 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0930669 (90.7616) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000850439 (0.829373) -Outpt time (%) = 0.000669241 (0.652663) -Other time (%) = 0.00795341 (7.75639) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2953 0 -2213.3374 -2213.3374 -3383.3977 3383.3977 - 2954 3.574536e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977 -Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738278 -2213.33738278 -2213.33738278 - Force two-norm initial, final = 0.00740432 0.00740432 - Force max component initial, final = 0.000662823 0.000662823 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188994 (88.9774) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808172) -Outpt time (%) = 0 (0) -Other time (%) = 0.000216961 (10.2144) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2860 2404.729 -2027.7204 -2027.7204 15400.728 -15400.728 - 2870 2422.7804 -2028.5929 -2028.5929 15070.857 -15070.857 - 2880 2425.2675 -2028.5014 -2028.5014 13976.235 -13976.235 - 2890 2390.8055 -2026.0298 -2026.0298 13611.011 -13611.011 - 2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967 -Loop time of 0.121156 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967 - 2921 2383.798 -2213.2605 -2213.2605 12984.557 -12984.557 -Loop time of 0.042824 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.37947001 -2213.24068188 -2213.26054891 - Force two-norm initial, final = 69.489 0.545811 - Force max component initial, final = 7.17338 0.109345 - Final line search alpha, max atom move = 0.0990268 0.0108281 - Iterations, force evaluations = 21 34 - -Pair time (%) = 0.159563 (372.602) -Neigh time (%) = 0.00345707 (8.07273) -Comm time (%) = 0.000837326 (1.95527) -Outpt time (%) = 0.000384092 (0.896908) -Other time (%) = -0.121418 (-283.527) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 - 2910 0.015742131 -2213.3264 -2213.3264 -3384.4935 3384.4935 - 2920 0.09604283 -2213.3317 -2213.3317 -3383.4976 3383.4976 - 2930 0.076508053 -2213.334 -2213.334 -3383.2887 3383.2887 - 2940 0.057628362 -2213.333 -2213.333 -3382.7845 3382.7845 - 2950 0.010773947 -2213.337 -2213.337 -3383.3122 3383.3122 - 2960 0.0016565599 -2213.3372 -2213.3372 -3383.3996 3383.3996 - 2970 0.0025670158 -2213.3373 -2213.3373 -3383.3045 3383.3045 - 2980 0.0075997075 -2213.3373 -2213.3373 -3383.6607 3383.6607 - 2990 1.9834297e-05 -2213.3374 -2213.3374 -3383.3691 3383.3691 - 3000 0.00010939545 -2213.3374 -2213.3374 -3383.4737 3383.4737 - 3003 0.00016051638 -2213.3374 -2213.3374 -3383.4473 3383.4473 -Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32544957 -2213.33738069 -2213.33738244 - Force two-norm initial, final = 0.452591 0.00863655 - Force max component initial, final = 0.0407889 0.000773416 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0932748 (90.698) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000831366 (0.808398) -Outpt time (%) = 0.000712872 (0.693177) -Other time (%) = 0.00802207 (7.80045) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 3003 0 -2213.3374 -2213.3374 -3383.4484 3383.4484 - 3004 4.8632813e-08 -2213.3374 -2213.3374 -3383.4484 3383.4484 -Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738244 -2213.33738244 -2213.33738244 - Force two-norm initial, final = 0.00863655 0.00863655 - Force max component initial, final = 0.000773416 0.000773416 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190306 (89.8975) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.810902) -Outpt time (%) = 0 (0) -Other time (%) = 0.000196695 (9.29159) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 - 2810 2396.8537 -2030.1194 -2030.1194 14480.94 -14480.94 - 2820 2364.8765 -2027.8363 -2027.8363 15330.985 -15330.985 - 2830 2353.8583 -2026.9127 -2026.9127 16154.06 -16154.06 - 2840 2317.5703 -2024.2659 -2024.2659 15691.944 -15691.944 - 2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704 -Loop time of 0.12379 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 4.81652 Mbytes -Step Temp PotEng pe Press press - 2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704 - 2872 2340.0646 -2213.2961 -2213.2961 12691.525 -12691.525 -Loop time of 0.0512359 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.42189379 -2213.27437498 -2213.29611812 - Force two-norm initial, final = 71.2777 0.811616 - Force max component initial, final = 5.6272 0.101858 - Final line search alpha, max atom move = 0.0920933 0.00938045 - Iterations, force evaluations = 22 43 - -Pair time (%) = 0.169855 (331.516) -Neigh time (%) = 0.00418973 (8.17733) -Comm time (%) = 0.000976801 (1.90648) -Outpt time (%) = 0.000329971 (0.644023) -Other time (%) = -0.124116 (-242.244) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 - 2860 0.014398128 -2213.3001 -2213.3001 -3397.367 3397.367 - 2870 0.096068403 -2213.3047 -2213.3047 -3384.4251 3384.4251 - 2880 0.23496324 -2213.3182 -2213.3182 -3392.019 3392.019 - 2890 0.000205417 -2213.3267 -2213.3267 -3384.1736 3384.1736 - 2900 0.021599744 -2213.3279 -2213.3279 -3384.3283 3384.3283 - 2910 0.090225883 -2213.3335 -2213.3335 -3383.0281 3383.0281 - 2920 0.016013392 -2213.3345 -2213.3345 -3383.8754 3383.8754 - 2930 0.0058637235 -2213.3351 -2213.3351 -3383.3562 3383.3562 - 2940 0.00059134058 -2213.3365 -2213.3365 -3383.4307 3383.4307 - 2950 0.0006901453 -2213.3366 -2213.3366 -3383.4777 3383.4777 - 2960 0.0064574659 -2213.337 -2213.337 -3383.419 3383.419 - 2970 6.5267553e-06 -2213.3373 -2213.3373 -3383.3948 3383.3948 - 2980 0.00025906603 -2213.3373 -2213.3373 -3383.4066 3383.4066 - 2981 0.00031944129 -2213.3373 -2213.3373 -3383.4017 3383.4017 -Loop time of 0.131981 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29925176 -2213.33731822 -2213.33732247 - Force two-norm initial, final = 0.434158 0.00886801 - Force max component initial, final = 0.0470028 0.000579234 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.118877 (90.071) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00107408 (0.81381) -Outpt time (%) = 0.000876188 (0.663874) -Other time (%) = 0.0111542 (8.45134) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2981 0 -2213.3373 -2213.3373 -3383.4039 3383.4039 - 2982 5.1274454e-08 -2213.3373 -2213.3373 -3383.4039 3383.4039 -Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732247 -2213.33732247 -2213.33732247 - Force two-norm initial, final = 0.00886801 0.00886801 - Force max component initial, final = 0.000579234 0.000579234 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190616 (88.4109) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.785138) -Outpt time (%) = 0 (0) -Other time (%) = 0.000232935 (10.8039) - -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 = 4.62579 Mbytes -Step Temp PotEng pe Press press - 2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2860 2404.5912 -2027.7236 -2027.7236 15399.233 -15399.233 - 2870 2423.0464 -2028.5981 -2028.5981 15072.057 -15072.057 - 2880 2426.0525 -2028.4879 -2028.4879 13984.219 -13984.219 - 2890 2392.1901 -2025.9832 -2025.9832 13627.143 -13627.143 - 2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039 -Loop time of 0.121679 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.31244 Mbytes -Step Temp PotEng pe Press press - 2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039 - 2923 2385.9016 -2213.3079 -2213.3079 13002.592 -13002.592 -Loop time of 0.052691 on 1 procs for 23 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.29370831 -2213.29495593 -2213.30793939 - Force two-norm initial, final = 69.5104 0.331632 - Force max component initial, final = 7.176 0.044046 - Final line search alpha, max atom move = 0.0512075 0.00225549 - Iterations, force evaluations = 23 44 - -Pair time (%) = 0.169838 (322.328) -Neigh time (%) = 0.00346375 (6.5737) -Comm time (%) = 0.000952005 (1.80677) -Outpt time (%) = 0.000333071 (0.632121) -Other time (%) = -0.121896 (-231.341) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 - 2910 0.01428205 -2213.3001 -2213.3001 -3397.3715 3397.3715 - 2920 0.080032574 -2213.3045 -2213.3045 -3384.9633 3384.9633 - 2930 0.27148569 -2213.3184 -2213.3184 -3391.7796 3391.7796 - 2940 0.11500082 -2213.3341 -2213.3341 -3382.9283 3382.9283 - 2950 0.0095528332 -2213.3347 -2213.3347 -3383.2269 3383.2269 - 2960 0.0016695653 -2213.3358 -2213.3358 -3382.5171 3382.5171 - 2970 0.0031384364 -2213.3366 -2213.3366 -3383.585 3383.585 - 2980 0.0070713091 -2213.3368 -2213.3368 -3383.6046 3383.6046 - 2990 0.0012313027 -2213.3369 -2213.3369 -3383.2387 3383.2387 - 3000 0.0011195416 -2213.3371 -2213.3371 -3383.3995 3383.3995 - 3010 0.00032418128 -2213.3371 -2213.3371 -3383.5822 3383.5822 - 3020 8.3389907e-05 -2213.3372 -2213.3372 -3383.3816 3383.3816 - 3030 0.00065319145 -2213.3372 -2213.3372 -3383.4245 3383.4245 - 3039 0.0027735279 -2213.3374 -2213.3374 -3383.3703 3383.3703 -Loop time of 0.138397 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29925176 -2213.33733564 -2213.33735972 - Force two-norm initial, final = 0.434158 0.00859209 - Force max component initial, final = 0.0470028 0.00064383 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.125777 (90.8812) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118423 (0.855673) -Outpt time (%) = 0.00086689 (0.626379) -Other time (%) = 0.0105691 (7.6368) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 3039 0 -2213.3374 -2213.3374 -3383.3893 3383.3893 - 3040 4.8133435e-08 -2213.3374 -2213.3374 -3383.3893 3383.3893 -Loop time of 0.00225592 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735972 -2213.33735972 -2213.33735972 - Force two-norm initial, final = 0.00859209 0.00859209 - Force max component initial, final = 0.00064383 0.00064383 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00204015 (90.4354) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.739801) -Outpt time (%) = 0 (0) -Other time (%) = 0.00019908 (8.82477) - -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 = 5.1217 Mbytes -Step Temp PotEng pe Press press - 2900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2910 2403.4593 -2027.7367 -2027.7367 15389.132 -15389.132 - 2920 2421.5308 -2028.6582 -2028.6582 15053.07 -15053.07 - 2930 2424.2301 -2028.5849 -2028.5849 13962.454 -13962.454 - 2940 2390.127 -2026.1069 -2026.1069 13607.107 -13607.107 - 2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368 -Loop time of 0.12095 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 5.80835 Mbytes -Step Temp PotEng pe Press press - 2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368 - 2972 2384.0335 -2213.2979 -2213.2979 12986.29 -12986.29 -Loop time of 0.0492151 on 1 procs for 22 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.45792172 -2213.28392404 -2213.29793187 - Force two-norm initial, final = 69.4843 0.612798 - Force max component initial, final = 7.17247 0.0619097 - Final line search alpha, max atom move = 0.125 0.00773871 - Iterations, force evaluations = 22 41 - -Pair time (%) = 0.165749 (336.786) -Neigh time (%) = 0.00351429 (7.14068) -Comm time (%) = 0.0009799 (1.99106) -Outpt time (%) = 0.000341177 (0.693237) -Other time (%) = -0.12137 (-246.611) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 - 2960 0.014367838 -2213.3001 -2213.3001 -3397.3682 3397.3682 - 2970 0.088680459 -2213.3046 -2213.3046 -3384.6275 3384.6275 - 2980 0.25002508 -2213.3182 -2213.3182 -3392.0663 3392.0663 - 2990 0.33401232 -2213.3348 -2213.3348 -3381.1497 3381.1497 - 3000 0.00037834563 -2213.3355 -2213.3355 -3383.6814 3383.6814 - 3010 0.0059683115 -2213.3359 -2213.3359 -3383.3308 3383.3308 - 3020 0.00079522382 -2213.3364 -2213.3364 -3383.4387 3383.4387 - 3030 0.00026721668 -2213.3365 -2213.3365 -3383.4447 3383.4447 - 3040 0.0023087925 -2213.3366 -2213.3366 -3383.4085 3383.4085 - 3050 0.01045668 -2213.3372 -2213.3372 -3383.4324 3383.4324 - 3060 0.0002707713 -2213.3373 -2213.3373 -3383.3779 3383.3779 - 3070 6.8654724e-05 -2213.3373 -2213.3373 -3383.4411 3383.4411 - 3080 0.00033436365 -2213.3373 -2213.3373 -3383.4048 3383.4048 -Loop time of 0.129199 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29925176 -2213.3373317 -2213.33733551 - Force two-norm initial, final = 0.434158 0.00802357 - Force max component initial, final = 0.0470028 0.000497455 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.117658 (91.0674) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00107646 (0.83318) -Outpt time (%) = 0.000844479 (0.653626) -Other time (%) = 0.00961995 (7.44584) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 3080 0 -2213.3373 -2213.3373 -3383.4071 3383.4071 - 3081 4.1974363e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 -Loop time of 0.00211883 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733551 -2213.33733551 -2213.33733551 - Force two-norm initial, final = 0.00802357 0.00802357 - Force max component initial, final = 0.000497455 0.000497455 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00190496 (89.9066) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.765163) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197649 (9.32823) - -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 = 5.61761 Mbytes -Step Temp PotEng pe Press press - 2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 - 2960 2403.3055 -2027.739 -2027.739 15387.673 -15387.673 - 2970 2421.5095 -2028.6655 -2028.6655 15051.927 -15051.927 - 2980 2424.4698 -2028.5872 -2028.5872 13964.416 -13964.416 - 2990 2390.7677 -2026.0936 -2026.0936 13614.41 -13614.41 - 3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758 -Loop time of 0.120873 on 1 procs for 50 steps with 511 atoms -Memory usage per processor = 6.30426 Mbytes -Step Temp PotEng pe Press press - 3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758 - 3021 2385.3141 -2213.277 -2213.277 12990.861 -12990.861 -Loop time of 0.0452192 on 1 procs for 21 steps with 511 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2025.42103338 -2213.26051454 -2213.27702968 - Force two-norm initial, final = 69.4956 0.685513 - Force max component initial, final = 7.17382 0.0928461 - Final line search alpha, max atom move = 0.125 0.0116058 - Iterations, force evaluations = 21 37 - -Pair time (%) = 0.161853 (357.93) -Neigh time (%) = 0.0034039 (7.52756) -Comm time (%) = 0.000904083 (1.99934) -Outpt time (%) = 0.000330925 (0.731824) -Other time (%) = -0.121273 (-268.188) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 - 3010 0.014394067 -2213.3001 -2213.3001 -3397.3672 3397.3672 - 3020 0.091055206 -2213.3046 -2213.3046 -3384.5248 3384.5248 - 3030 0.24352336 -2213.3181 -2213.3181 -3392.1863 3392.1863 - 3040 0.32135884 -2213.3347 -2213.3347 -3380.8081 3380.8081 - 3050 0.00037884361 -2213.3354 -2213.3354 -3383.6444 3383.6444 - 3060 0.006461395 -2213.3358 -2213.3358 -3383.3446 3383.3446 - 3070 0.0019835427 -2213.3359 -2213.3359 -3383.4029 3383.4029 - 3080 0.0092205501 -2213.3364 -2213.3364 -3383.3938 3383.3938 - 3090 0.0012072899 -2213.3369 -2213.3369 -3383.4932 3383.4932 - 3100 0.00060249493 -2213.3371 -2213.3371 -3383.3754 3383.3754 - 3110 0.00018167733 -2213.3371 -2213.3371 -3383.4336 3383.4336 - 3120 0.0016080029 -2213.3372 -2213.3372 -3383.426 3383.426 - 3130 0.00011215594 -2213.3373 -2213.3373 -3383.4122 3383.4122 - 3135 1.4110327e-05 -2213.3374 -2213.3374 -3383.3888 3383.3888 -Loop time of 0.134078 on 1 procs for 135 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29925176 -2213.33735099 -2213.33735131 - Force two-norm initial, final = 0.434158 0.00748506 - Force max component initial, final = 0.0470028 0.000542822 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 135 135 - -Pair time (%) = 0.121965 (90.966) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114727 (0.855674) -Outpt time (%) = 0.000874758 (0.652424) -Other time (%) = 0.0100906 (7.52591) - -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 = 6.11352 Mbytes -Step Temp PotEng pe Press press - 3135 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 - 3136 3.6529103e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 -Loop time of 0.00210309 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735131 -2213.33735131 -2213.33735131 - Force two-norm initial, final = 0.00748506 0.00748506 - Force max component initial, final = 0.000542822 0.000542822 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00187802 (89.2983) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.759551) -Outpt time (%) = 0 (0) -Other time (%) = 0.000209093 (9.94218) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Loop time of 33.6969 on 1 procs for 21 steps with 511 atoms - -TAD stats: - NEB time (%) = 12.7316 (37.7828) - Dynamics time (%) = 14.0707 (41.7567) - Quench time (%) = 5.84839 (17.3559) - Comm time (%) = 0 (0) - Output time (%) = 0 (0) - Other time (%) = 1.04618 (3.10468) - -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 = 327 -Dangerous builds = 0 diff --git a/examples/tad/log.tad.1.1Feb14.linux.3 b/examples/tad/log.tad.1.1Feb14.linux.3 deleted file mode 100644 index 7644ddb0e0..0000000000 --- a/examples/tad/log.tad.1.1Feb14.linux.3 +++ /dev/null @@ -1,7262 +0,0 @@ -LAMMPS (1 Feb 2014) -Processor partition = 1 -# 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 = 2.0318 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 2.31311 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 2.2278 (96.312) -Neigh time (%) = 0.0388269 (1.67856) -Comm time (%) = 0.00949049 (0.410292) -Outpt time (%) = 0.000833035 (0.0360136) -Other time (%) = 0.0361559 (1.56309) - -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] -# [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 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 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 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 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 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 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 neb_style fire neb_log log.neb -Memory usage per processor = 4.28247 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 0.0568161 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 (%) = 2.28194 (4016.37) -Neigh time (%) = 0.0401781 (70.716) -Comm time (%) = 0.00995302 (17.518) -Outpt time (%) = 0.000968218 (1.70413) -Other time (%) = -2.27623 (-4006.31) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 - 1160 9.339049 -2208.7139 -2208.7139 -3303.3738 3303.3738 - 1170 26.319732 -2210.2079 -2210.2079 -3606.5404 3606.5404 - 1180 38.754197 -2211.2879 -2211.2879 -3107.5716 3107.5716 - 1190 131.62115 -2203.5588 -2203.5588 -3474.9592 3474.9592 - 1200 28.265826 -2208.2422 -2208.2422 -3889.2234 3889.2234 - 1210 3.3362767 -2208.9504 -2208.9504 -4062.5022 4062.5022 - 1220 23.534079 -2210.9414 -2210.9414 -3516.7741 3516.7741 - 1230 6.3960767 -2212.4629 -2212.4629 -3406.7057 3406.7057 - 1240 1.1288494 -2212.8954 -2212.8954 -3403.0698 3403.0698 - 1250 4.7297997 -2213.0429 -2213.0429 -3350.834 3350.834 - 1260 0.055385466 -2213.2538 -2213.2538 -3389.4258 3389.4258 - 1270 1.1333373 -2213.2784 -2213.2784 -3379.6668 3379.6668 - 1280 0.0087494567 -2213.2429 -2213.2429 -3389.3408 3389.3408 - 1290 0.031264789 -2213.2468 -2213.2468 -3388.2541 3388.2541 - 1300 0.0079481058 -2213.2465 -2213.2465 -3388.2831 3388.2831 - 1310 0.032898273 -2213.2419 -2213.2419 -3387.7037 3387.7037 - 1320 3.610966e-05 -2213.2384 -2213.2384 -3388.4585 3388.4585 - 1330 0.0017151963 -2213.2382 -2213.2382 -3388.557 3388.557 - 1340 0.0047601944 -2213.2371 -2213.2371 -3388.8899 3388.8899 - 1350 1.9535421e-05 -2213.2372 -2213.2372 -3388.9806 3388.9806 -Loop time of 0.207195 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2208.17179809 -2213.23721478 -2213.23723131 - Force two-norm initial, final = 11.6554 0.00915344 - Force max component initial, final = 6.62337 0.00122829 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.181967 (87.8238) -Neigh time (%) = 0.00267339 (1.29028) -Comm time (%) = 0.00176573 (0.852206) -Outpt time (%) = 0.00134373 (0.648532) -Other time (%) = 0.0194457 (9.38519) - -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 = 4 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2213.2372 -2213.2372 -3388.9807 3388.9807 - 1360 6.8824211e-06 -2213.2372 -2213.2372 -3388.9809 3388.9809 - 1365 2.707132e-05 -2213.2373 -2213.2373 -3388.9812 3388.9812 -Loop time of 0.0162449 on 1 procs for 15 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23723131 -2213.23727741 -2213.23729092 - Force two-norm initial, final = 0.00915344 0.00859046 - Force max component initial, final = 0.00122829 0.00103979 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 15 15 - -Pair time (%) = 0.014168 (87.2153) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000125647 (0.773453) -Outpt time (%) = 6.79493e-05 (0.418281) -Other time (%) = 0.00188327 (11.593) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 - 1560 0.075253296 -2212.7922 -2212.7922 -3601.278 3601.278 - 1570 0.35342101 -2212.8118 -2212.8118 -3576.8153 3576.8153 - 1580 0.2571884 -2212.8169 -2212.8169 -3558.2234 3558.2234 - 1590 0.8183539 -2212.8189 -2212.8189 -3515.4711 3515.4711 - 1600 0.00050262247 -2212.8251 -2212.8251 -3529.3534 3529.3534 - 1610 0.013132104 -2212.8258 -2212.8258 -3530.4154 3530.4154 - 1620 0.026790179 -2212.827 -2212.827 -3539.0195 3539.0195 - 1630 0.00030490304 -2212.827 -2212.827 -3540.6051 3540.6051 - 1640 0.0012944984 -2212.8271 -2212.8271 -3540.2877 3540.2877 - 1650 0.00029215885 -2212.8272 -2212.8272 -3539.2527 3539.2527 - 1660 0.00011059079 -2212.8272 -2212.8272 -3539.2752 3539.2752 - 1670 0.00041107376 -2212.8273 -2212.8273 -3539.3091 3539.3091 - 1680 0.0012934956 -2212.8273 -2212.8273 -3538.9301 3538.9301 -Loop time of 0.131214 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78775693 -2212.8272676 -2212.82728753 - Force two-norm initial, final = 0.997487 0.00879838 - Force max component initial, final = 0.231841 0.000767274 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.118719 (90.4775) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108743 (0.828742) -Outpt time (%) = 0.000798702 (0.608701) -Other time (%) = 0.0106087 (8.08501) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1680 0 -2212.8273 -2212.8273 -3538.939 3538.939 - 1681 5.0891139e-08 -2212.8273 -2212.8273 -3538.939 3538.939 -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 = - -2212.82728753 -2212.82728753 -2212.82728753 - Force two-norm initial, final = 0.0088348 0.0088348 - Force max component initial, final = 0.000860247 0.000860247 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193071 (89.8879) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.688201) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202417 (9.42391) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 - 1960 6.5480048 -2209.758 -2209.758 -3201.374 3201.374 - 1970 19.129584 -2210.9134 -2210.9134 -3476.8164 3476.8164 - 1980 1.1208043 -2211.4058 -2211.4058 -3529.4871 3529.4871 - 1990 0.012158312 -2211.6786 -2211.6786 -3484.7737 3484.7737 - 2000 0.76421246 -2211.7067 -2211.7067 -3495.0593 3495.0593 - 2010 0.045000101 -2211.6678 -2211.6678 -3489.6552 3489.6552 - 2020 0.33622183 -2211.6536 -2211.6536 -3491.9636 3491.9636 - 2030 0.00068368412 -2211.6092 -2211.6092 -3489.1235 3489.1235 - 2040 0.028363002 -2211.5898 -2211.5898 -3486.4892 3486.4892 - 2050 0.13141033 -2211.4433 -2211.4433 -3479.384 3479.384 - 2060 0.0068900378 -2211.3135 -2211.3135 -3469.5926 3469.5926 - 2070 0.0034037672 -2211.323 -2211.323 -3480.6029 3480.6029 - 2080 0.00013079643 -2211.3252 -2211.3252 -3476.4961 3476.4961 - 2090 0.0013526193 -2211.3265 -2211.3265 -3477.8428 3477.8428 - 2100 0.0018412056 -2211.3312 -2211.3312 -3476.1315 3476.1315 - 2110 4.5013378e-05 -2211.3299 -2211.3299 -3475.8077 3475.8077 - 2120 0.00028077602 -2211.3269 -2211.3269 -3476.7666 3476.7666 - 2130 0.0018640052 -2211.3091 -2211.3091 -3475.6628 3475.6628 - 2134 0.0043683213 -2211.3059 -2211.3059 -3476.163 3476.163 -Loop time of 0.186849 on 1 procs for 184 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2209.37612156 -2211.30597889 -2211.30594987 - Force two-norm initial, final = 9.66579 0.00623716 - Force max component initial, final = 5.33469 0.000940579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 184 184 - -Pair time (%) = 0.168669 (90.27) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00152135 (0.814213) -Outpt time (%) = 0.0012536 (0.670918) -Other time (%) = 0.0154054 (8.24484) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2134 0 -2211.3059 -2211.3059 -3476.193 3476.193 - 2135 2.5364307e-08 -2211.3059 -2211.3059 -3476.193 3476.193 -Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.30594987 -2211.30594987 -2211.30594987 - Force two-norm initial, final = 0.00623716 0.00623716 - Force max component initial, final = 0.000940579 0.000940579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00195694 (89.3923) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.718798) -Outpt time (%) = 0 (0) -Other time (%) = 0.000216484 (9.88891) - -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: 14240 ave 14240 max 14240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14240 -Ave neighs/atom = 27.8669 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 - 2360 0.082495175 -2212.7852 -2212.7852 -3604.5742 3604.5742 - 2370 0.40450738 -2212.8066 -2212.8066 -3578.3956 3578.3956 - 2380 0.29204562 -2212.8125 -2212.8125 -3558.7542 3558.7542 - 2390 0.00051138223 -2212.8212 -2212.8212 -3545.3965 3545.3965 - 2400 0.034255067 -2212.8233 -2212.8233 -3543.804 3543.804 - 2410 0.050505085 -2212.8245 -2212.8245 -3547.8034 3547.8034 - 2420 0.003681014 -2212.826 -2212.826 -3547.1261 3547.1261 - 2430 0.012538797 -2212.8267 -2212.8267 -3544.2132 3544.2132 - 2440 0.003565326 -2212.8269 -2212.8269 -3541.5506 3541.5506 - 2450 0.0014900092 -2212.827 -2212.827 -3541.5835 3541.5835 - 2460 0.0031527004 -2212.8271 -2212.8271 -3541.3354 3541.3354 - 2470 0.00015221054 -2212.8272 -2212.8272 -3540.9199 3540.9199 - 2480 0.00048296329 -2212.8272 -2212.8272 -3540.5689 3540.5689 - 2490 0.00020480526 -2212.8272 -2212.8272 -3540.2291 3540.2291 - 2500 0.0008213078 -2212.8273 -2212.8273 -3539.666 3539.666 - 2505 0.00023111931 -2212.8273 -2212.8273 -3539.5236 3539.5236 -Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.78036283 -2212.82727112 -2212.82727319 - Force two-norm initial, final = 1.04323 0.00492216 - Force max component initial, final = 0.23682 0.0004891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.140906 (91.2005) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00128508 (0.831759) -Outpt time (%) = 0.000999451 (0.64689) -Other time (%) = 0.0113108 (7.32087) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2505 0 -2212.8273 -2212.8273 -3539.5252 3539.5252 - 2506 1.5889534e-08 -2212.8273 -2212.8273 -3539.5252 3539.5252 -Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727319 -2212.82727319 -2212.82727319 - Force two-norm initial, final = 0.00493664 0.00493664 - Force max component initial, final = 0.000537372 0.000537372 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192928 (89.9411) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.689119) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200987 (9.36979) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 - 2810 8.3805311 -2209.3355 -2209.3355 -3128.199 3128.199 - 2820 21.074607 -2210.6071 -2210.6071 -3477.0409 3477.0409 - 2830 1.1929555 -2211.1554 -2211.1554 -3554.8556 3554.8556 - 2840 3.7106705 -2211.4863 -2211.4863 -3437.0635 3437.0635 - 2850 0.89288013 -2211.6845 -2211.6845 -3481.0602 3481.0602 - 2860 0.09225448 -2211.6008 -2211.6008 -3498.8639 3498.8639 - 2870 0.21554694 -2211.496 -2211.496 -3476.7276 3476.7276 - 2880 0.00094724217 -2211.3635 -2211.3635 -3482.0793 3482.0793 - 2890 0.025202801 -2211.3542 -2211.3542 -3469.5651 3469.5651 - 2900 0.0076267194 -2211.2989 -2211.2989 -3462.8165 3462.8165 - 2910 0.00172067 -2211.3005 -2211.3005 -3476.4311 3476.4311 - 2920 0.011361395 -2211.2916 -2211.2916 -3475.7274 3475.7274 - 2930 0.0094466745 -2211.2721 -2211.2721 -3472.6549 3472.6549 - 2940 0.001035578 -2211.275 -2211.275 -3475.4379 3475.4379 - 2950 7.9705589e-05 -2211.2836 -2211.2836 -3475.2234 3475.2234 - 2956 0.00031204727 -2211.2842 -2211.2842 -3475.8387 3475.8387 -Loop time of 0.158589 on 1 procs for 156 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2208.84830982 -2211.28403499 -2211.28421299 - Force two-norm initial, final = 11.0399 0.00803944 - Force max component initial, final = 6.46908 0.00302644 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 156 156 - -Pair time (%) = 0.142677 (89.9663) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00128555 (0.810619) -Outpt time (%) = 0.00103307 (0.651411) -Other time (%) = 0.0135937 (8.57163) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2956 0 -2211.2842 -2211.2842 -3475.8409 3475.8409 - 2957 4.2140559e-08 -2211.2842 -2211.2842 -3475.8409 3475.8409 -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 = - -2211.28421299 -2211.28421299 -2211.28421299 - Force two-norm initial, final = 0.00803944 0.00803944 - Force max component initial, final = 0.00302644 0.00302644 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192618 (88.8486) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.681843) -Outpt time (%) = 0 (0) -Other time (%) = 0.000226974 (10.4696) - -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: 14240 ave 14240 max 14240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14240 -Ave neighs/atom = 27.8669 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1600 0 -2213.2863 -2213.2863 -3390.9484 3390.9484 - 1610 0.0097072182 -2213.2868 -2213.2868 -3390.5097 3390.5097 - 1620 0.07086768 -2213.2908 -2213.2908 -3387.1013 3387.1013 - 1630 0.16633308 -2213.3011 -2213.3011 -3387.3309 3387.3309 - 1640 0.031665473 -2213.3234 -2213.3234 -3382.0988 3382.0988 - 1650 0.05032361 -2213.3341 -2213.3341 -3382.4848 3382.4848 - 1660 0.010261307 -2213.3347 -2213.3347 -3383.4694 3383.4694 - 1670 0.00011987467 -2213.3363 -2213.3363 -3382.8565 3382.8565 - 1680 0.00013891393 -2213.3365 -2213.3365 -3383.5224 3383.5224 - 1690 0.0022505454 -2213.3366 -2213.3366 -3383.3127 3383.3127 - 1700 0.0068780461 -2213.3371 -2213.3371 -3383.1478 3383.1478 - 1710 4.7442399e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277 - 1719 0.00044181781 -2213.3372 -2213.3372 -3383.4258 3383.4258 -Loop time of 0.119256 on 1 procs for 119 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28625932 -2213.33723771 -2213.33724514 - Force two-norm initial, final = 0.353657 0.0091413 - Force max component initial, final = 0.0444147 0.000828892 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 119 119 - -Pair time (%) = 0.106331 (89.162) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000998259 (0.837072) -Outpt time (%) = 0.000769854 (0.645547) -Other time (%) = 0.0111568 (9.35533) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1719 0 -2213.3372 -2213.3372 -3383.4288 3383.4288 - 1720 1.6309401e-07 -2213.3372 -2213.3372 -3383.4288 3383.4288 - 1730 2.64637e-05 -2213.3372 -2213.3372 -3383.4295 3383.4295 - 1740 0.00028332467 -2213.3372 -2213.3372 -3383.4364 3383.4364 - 1750 0.0026063677 -2213.3371 -2213.3371 -3383.4847 3383.4847 - 1760 0.0010911498 -2213.337 -2213.337 -3383.5291 3383.5291 - 1770 0.00024832328 -2213.337 -2213.337 -3383.4022 3383.4022 - 1780 0.0051610678 -2213.3368 -2213.3368 -3383.3993 3383.3993 - 1790 0.00028633132 -2213.3363 -2213.3363 -3383.5102 3383.5102 - 1800 0.0033515264 -2213.3364 -2213.3364 -3383.4904 3383.4904 - 1810 0.0015641602 -2213.3364 -2213.3364 -3383.5075 3383.5075 - 1820 0.00088172479 -2213.3355 -2213.3355 -3383.6363 3383.6363 - 1830 0.0010838546 -2213.3358 -2213.3358 -3383.6236 3383.6236 - 1840 0.014616549 -2213.3352 -2213.3352 -3383.576 3383.576 - 1850 0.018168303 -2213.3288 -2213.3288 -3384.0522 3384.0522 - 1860 0.012443519 -2213.3303 -2213.3303 -3384.0553 3384.0553 - 1870 0.082146737 -2213.3342 -2213.3342 -3383.0459 3383.0459 - 1880 0.50584268 -2213.287 -2213.287 -3373.1337 3373.1337 - 1890 0.27258144 -2213.3236 -2213.3236 -3379.6529 3379.6529 - 1900 0.0070669231 -2213.336 -2213.336 -3383.2531 3383.2531 - 1910 9.2587483e-05 -2213.337 -2213.337 -3383.4242 3383.4242 - 1919 0.0011845457 -2213.337 -2213.337 -3383.423 3383.423 -Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33724514 -2213.33701338 -2213.33701928 - Force two-norm initial, final = 0.0158159 0.0214285 - Force max component initial, final = 0.00233242 0.00193113 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.177264 (88.6075) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00168943 (0.844481) -Outpt time (%) = 0.00147057 (0.735078) -Other time (%) = 0.0196314 (9.81295) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2212.7686 -2212.7686 -3602.6038 3602.6038 - 1660 0.077085046 -2212.7731 -2212.7731 -3599.9055 3599.9055 - 1670 0.37549022 -2212.7935 -2212.7935 -3575.4099 3575.4099 - 1680 0.38400351 -2212.8057 -2212.8057 -3555.0729 3555.0729 - 1690 0.85998045 -2212.8183 -2212.8183 -3511.1486 3511.1486 - 1700 0.00057644667 -2212.8246 -2212.8246 -3526.7237 3526.7237 - 1710 0.015485428 -2212.8253 -2212.8253 -3527.9988 3527.9988 - 1720 0.036848708 -2212.8266 -2212.8266 -3537.6684 3537.6684 - 1730 0.00021272396 -2212.8268 -2212.8268 -3539.6 3539.6 - 1740 0.0024616034 -2212.8269 -2212.8269 -3539.3125 3539.3125 - 1750 0.0071762113 -2212.8272 -2212.8272 -3538.367 3538.367 - 1760 0.00043316997 -2212.8272 -2212.8272 -3538.4955 3538.4955 - 1770 6.0437502e-05 -2212.8273 -2212.8273 -3538.5346 3538.5346 - 1778 0.00026245018 -2212.8273 -2212.8273 -3538.6427 3538.6427 -Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.76856498 -2212.82726129 -2212.82726386 - Force two-norm initial, final = 1.00877 0.00727397 - Force max component initial, final = 0.258592 0.000713467 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.117627 (91.0827) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00106692 (0.826156) -Outpt time (%) = 0.000801802 (0.620863) -Other time (%) = 0.00964737 (7.4703) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1778 0 -2212.8273 -2212.8273 -3538.6445 3538.6445 - 1779 3.3977128e-08 -2212.8273 -2212.8273 -3538.6445 3538.6445 -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 = - -2212.82726386 -2212.82726386 -2212.82726386 - Force two-norm initial, final = 0.00721886 0.00721886 - Force max component initial, final = 0.000708996 0.000708996 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00193 (89.8546) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.754801) -Outpt time (%) = 0 (0) -Other time (%) = 0.000201702 (9.39061) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2212.7595 -2212.7595 -3600.4028 3600.4028 - 1710 0.076412954 -2212.764 -2212.764 -3597.7056 3597.7056 - 1720 0.38573929 -2212.7854 -2212.7854 -3573.5506 3573.5506 - 1730 0.49190382 -2212.8039 -2212.8039 -3553.3569 3553.3569 - 1740 0.78961206 -2212.8176 -2212.8176 -3515.6379 3515.6379 - 1750 0.0005224022 -2212.8236 -2212.8236 -3528.1897 3528.1897 - 1760 0.015697391 -2212.8244 -2212.8244 -3529.1328 3529.1328 - 1770 0.046717012 -2212.8266 -2212.8266 -3537.8591 3537.8591 - 1780 0.00022255972 -2212.8268 -2212.8268 -3539.7767 3539.7767 - 1790 0.0025933434 -2212.8269 -2212.8269 -3539.449 3539.449 - 1800 0.0070810657 -2212.8272 -2212.8272 -3538.1875 3538.1875 - 1810 0.00034090249 -2212.8272 -2212.8272 -3538.3478 3538.3478 - 1820 9.3076805e-05 -2212.8273 -2212.8273 -3538.4106 3538.4106 - 1829 0.00032806504 -2212.8273 -2212.8273 -3538.5667 3538.5667 -Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75951715 -2212.82726562 -2212.82726873 - Force two-norm initial, final = 1.00372 0.00642937 - Force max component initial, final = 0.243856 0.000680365 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.119756 (90.4283) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108576 (0.81986) -Outpt time (%) = 0.000815868 (0.616065) -Other time (%) = 0.0107744 (8.13576) - -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: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1829 0 -2212.8273 -2212.8273 -3538.5689 3538.5689 - 1830 2.6723876e-08 -2212.8273 -2212.8273 -3538.5689 3538.5689 -Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82726873 -2212.82726873 -2212.82726873 - Force two-norm initial, final = 0.00640214 0.00640214 - Force max component initial, final = 0.000673618 0.000673618 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00207615 (90.5857) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.68657) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200033 (8.72776) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2212.7682 -2212.7682 -3599.2807 3599.2807 - 1660 0.081477756 -2212.773 -2212.773 -3596.6294 3596.6294 - 1670 0.41922575 -2212.7952 -2212.7952 -3572.4259 3572.4259 - 1680 0.38843778 -2212.8074 -2212.8074 -3553.0578 3553.0578 - 1690 0.21826066 -2212.8185 -2212.8185 -3539.9834 3539.9834 - 1700 0.048128774 -2212.8215 -2212.8215 -3539.1281 3539.1281 - 1710 0.013762305 -2212.8223 -2212.8223 -3540.4248 3540.4248 - 1720 0.038255017 -2212.8241 -2212.8241 -3541.6594 3541.6594 - 1730 8.0467608e-05 -2212.8258 -2212.8258 -3542.5604 3542.5604 - 1740 0.0037673686 -2212.8261 -2212.8261 -3542.2093 3542.2093 - 1750 0.014472902 -2212.8266 -2212.8266 -3539.4085 3539.4085 - 1760 0.0010595402 -2212.8269 -2212.8269 -3539.4862 3539.4862 - 1770 0.0030510401 -2212.827 -2212.827 -3539.6109 3539.6109 - 1780 0.00053188532 -2212.8271 -2212.8271 -3539.5519 3539.5519 - 1790 0.00042076552 -2212.8271 -2212.8271 -3539.3785 3539.3785 - 1800 3.4320613e-05 -2212.8272 -2212.8272 -3539.1866 3539.1866 - 1810 2.7242406e-05 -2212.8272 -2212.8272 -3539.1586 3539.1586 - 1820 0.00023728258 -2212.8272 -2212.8272 -3539.0948 3539.0948 - 1822 0.00037499566 -2212.8272 -2212.8272 -3539.0542 3539.0542 -Loop time of 0.174799 on 1 procs for 172 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.76821418 -2212.82722168 -2212.827226 - Force two-norm initial, final = 1.0359 0.00889504 - Force max component initial, final = 0.212886 0.000591533 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 172 172 - -Pair time (%) = 0.157489 (90.0973) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00143266 (0.819603) -Outpt time (%) = 0.00116706 (0.667658) -Other time (%) = 0.0147102 (8.41549) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1822 0 -2212.8272 -2212.8272 -3539.0567 3539.0567 - 1823 5.1610331e-08 -2212.8272 -2212.8272 -3539.0567 3539.0567 -Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.827226 -2212.827226 -2212.827226 - Force two-norm initial, final = 0.00889701 0.00889701 - Force max component initial, final = 0.000578937 0.000578937 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019331 (87.7489) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.681818) -Outpt time (%) = 0 (0) -Other time (%) = 0.000254869 (11.5693) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2212.7706 -2212.7706 -3600.945 3600.945 - 1710 0.084544027 -2212.7756 -2212.7756 -3598.2389 3598.2389 - 1720 0.43367099 -2212.799 -2212.799 -3573.8712 3573.8712 - 1730 0.37861769 -2212.8107 -2212.8107 -3554.6203 3554.6203 - 1740 0.24337738 -2212.8198 -2212.8198 -3541.7928 3541.7928 - 1750 0.050015801 -2212.823 -2212.823 -3539.818 3539.818 - 1760 0.010360137 -2212.8246 -2212.8246 -3544.7958 3544.7958 - 1770 0.0016381437 -2212.8253 -2212.8253 -3543.3771 3543.3771 - 1780 0.0077226685 -2212.8257 -2212.8257 -3543.4167 3543.4167 - 1790 0.040908179 -2212.8266 -2212.8266 -3540.2773 3540.2773 - 1800 0.0035641966 -2212.8271 -2212.8271 -3540.4776 3540.4776 - 1810 0.00025359152 -2212.8272 -2212.8272 -3540.4306 3540.4306 - 1820 0.00085161919 -2212.8272 -2212.8272 -3539.9874 3539.9874 - 1830 0.0017895861 -2212.8272 -2212.8272 -3538.657 3538.657 - 1838 0.0008928101 -2212.8273 -2212.8273 -3538.6952 3538.6952 -Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77062684 -2212.82727944 -2212.82728349 - Force two-norm initial, final = 1.05549 0.00438284 - Force max component initial, final = 0.270855 0.000368521 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126238 (90.6482) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114012 (0.818691) -Outpt time (%) = 0.000862122 (0.619069) -Other time (%) = 0.0110211 (7.91402) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1838 0 -2212.8273 -2212.8273 -3538.7013 3538.7013 - 1839 1.4031041e-08 -2212.8273 -2212.8273 -3538.7013 3538.7013 -Loop time of 0.00230718 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728349 -2212.82728349 -2212.82728349 - Force two-norm initial, final = 0.00463896 0.00463896 - Force max component initial, final = 0.000764576 0.000764576 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00207305 (89.8522) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.733698) -Outpt time (%) = 0 (0) -Other time (%) = 0.000217199 (9.41407) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2212.7706 -2212.7706 -3600.9604 3600.9604 - 1760 0.084185413 -2212.7756 -2212.7756 -3598.2552 3598.2552 - 1770 0.43158175 -2212.7989 -2212.7989 -3573.8984 3573.8984 - 1780 0.37927062 -2212.8107 -2212.8107 -3554.6954 3554.6954 - 1790 0.24201587 -2212.8197 -2212.8197 -3541.8508 3541.8508 - 1800 0.050419805 -2212.8229 -2212.8229 -3539.8274 3539.8274 - 1810 0.010408841 -2212.8245 -2212.8245 -3544.8053 3544.8053 - 1820 0.0016502602 -2212.8253 -2212.8253 -3543.3824 3543.3824 - 1830 0.0077649258 -2212.8257 -2212.8257 -3543.4257 3543.4257 - 1840 0.041378094 -2212.8266 -2212.8266 -3540.3016 3540.3016 - 1850 0.0034751692 -2212.8271 -2212.8271 -3540.4856 3540.4856 - 1860 0.00025044287 -2212.8272 -2212.8272 -3540.4394 3540.4394 - 1870 0.00085671442 -2212.8272 -2212.8272 -3539.9956 3539.9956 - 1880 0.0017575863 -2212.8272 -2212.8272 -3538.6597 3538.6597 - 1888 0.00087784786 -2212.8273 -2212.8273 -3538.6981 3538.6981 -Loop time of 0.139231 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77061246 -2212.82727942 -2212.82728339 - Force two-norm initial, final = 1.05325 0.00439648 - Force max component initial, final = 0.270605 0.000377602 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126203 (90.6431) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111222 (0.798833) -Outpt time (%) = 0.000859022 (0.616976) -Other time (%) = 0.0110564 (7.94107) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1888 0 -2212.8273 -2212.8273 -3538.7041 3538.7041 - 1889 1.4154839e-08 -2212.8273 -2212.8273 -3538.7041 3538.7041 -Loop time of 0.00216317 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728339 -2212.82728339 -2212.82728339 - Force two-norm initial, final = 0.00465938 0.00465938 - Force max component initial, final = 0.000777761 0.000777761 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019331 (89.364) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.782542) -Outpt time (%) = 0 (0) -Other time (%) = 0.000213146 (9.85341) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2212.7707 -2212.7707 -3600.9416 3600.9416 - 1810 0.083973386 -2212.7756 -2212.7756 -3598.2375 3598.2375 - 1820 0.43026078 -2212.7989 -2212.7989 -3573.8832 3573.8832 - 1830 0.3794232 -2212.8107 -2212.8107 -3554.7248 3554.7248 - 1840 0.24108582 -2212.8197 -2212.8197 -3541.8554 3541.8554 - 1850 0.05080236 -2212.8229 -2212.8229 -3539.8139 3539.8139 - 1860 0.010451632 -2212.8246 -2212.8246 -3544.7906 3544.7906 - 1870 0.0016643157 -2212.8253 -2212.8253 -3543.3731 3543.3731 - 1880 0.0077440766 -2212.8257 -2212.8257 -3543.4184 3543.4184 - 1890 0.041937648 -2212.8266 -2212.8266 -3540.3433 3540.3433 - 1900 0.0033076766 -2212.8271 -2212.8271 -3540.4913 3540.4913 - 1910 0.00024402721 -2212.8272 -2212.8272 -3540.4469 3540.4469 - 1920 0.00085917846 -2212.8272 -2212.8272 -3540.0031 3540.0031 - 1930 0.0017025184 -2212.8272 -2212.8272 -3538.6631 3538.6631 - 1938 0.00085353124 -2212.8273 -2212.8273 -3538.7008 3538.7008 -Loop time of 0.139103 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77067863 -2212.82727944 -2212.8272833 - Force two-norm initial, final = 1.05191 0.0043995 - Force max component initial, final = 0.270509 0.000381834 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126439 (90.8961) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114608 (0.823906) -Outpt time (%) = 0.000872374 (0.627142) -Other time (%) = 0.0106454 (7.65289) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1938 0 -2212.8273 -2212.8273 -3538.7067 3538.7067 - 1939 1.4190024e-08 -2212.8273 -2212.8273 -3538.7067 3538.7067 -Loop time of 0.0021441 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.8272833 -2212.8272833 -2212.8272833 - Force two-norm initial, final = 0.00466517 0.00466517 - Force max component initial, final = 0.000783449 0.000783449 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192785 (89.9144) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.745024) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200272 (9.3406) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2212.7712 -2212.7712 -3600.7788 3600.7788 - 1860 0.084360305 -2212.7762 -2212.7762 -3598.0763 3598.0763 - 1870 0.43209916 -2212.7995 -2212.7995 -3573.6947 3573.6947 - 1880 0.37650889 -2212.811 -2212.811 -3554.5295 3554.5295 - 1890 0.2422447 -2212.8198 -2212.8198 -3541.6021 3541.6021 - 1900 0.050808189 -2212.8231 -2212.8231 -3539.6877 3539.6877 - 1910 0.010448867 -2212.8246 -2212.8246 -3544.6598 3544.6598 - 1920 0.001680827 -2212.8254 -2212.8254 -3543.2925 3543.2925 - 1930 0.0074164797 -2212.8258 -2212.8258 -3543.3301 3543.3301 - 1940 0.042820635 -2212.8267 -2212.8267 -3540.4502 3540.4502 - 1950 0.0028399839 -2212.8271 -2212.8271 -3540.4824 3540.4824 - 1960 0.00022566939 -2212.8272 -2212.8272 -3540.4436 3540.4436 - 1970 0.00084622861 -2212.8272 -2212.8272 -3540.0033 3540.0033 - 1980 0.0015489337 -2212.8272 -2212.8272 -3538.6735 3538.6735 - 1988 0.00079473864 -2212.8273 -2212.8273 -3538.7044 3538.7044 -Loop time of 0.139007 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77119901 -2212.82727962 -2212.82728317 - Force two-norm initial, final = 1.05429 0.00435371 - Force max component initial, final = 0.271423 0.000357172 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126139 (90.743) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00115919 (0.833908) -Outpt time (%) = 0.000866175 (0.623115) -Other time (%) = 0.0108426 (7.80001) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1988 0 -2212.8273 -2212.8273 -3538.7099 3538.7099 - 1989 1.3796558e-08 -2212.8273 -2212.8273 -3538.7099 3538.7099 -Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728317 -2212.82728317 -2212.82728317 - Force two-norm initial, final = 0.00460003 0.00460003 - Force max component initial, final = 0.000746774 0.000746774 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019269 (88.3955) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.831237) -Outpt time (%) = 0 (0) -Other time (%) = 0.000234842 (10.7733) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2212.7717 -2212.7717 -3600.5952 3600.5952 - 1910 0.083263153 -2212.7766 -2212.7766 -3597.8847 3597.8847 - 1920 0.4230499 -2212.7995 -2212.7995 -3573.459 3573.459 - 1930 0.38121163 -2212.8114 -2212.8114 -3554.4995 3554.4995 - 1940 0.23545948 -2212.82 -2212.82 -3541.4243 3541.4243 - 1950 0.05177099 -2212.8232 -2212.8232 -3539.407 3539.407 - 1960 0.010626942 -2212.8248 -2212.8248 -3544.437 3544.437 - 1970 0.0017123596 -2212.8255 -2212.8255 -3543.0974 3543.0974 - 1980 0.0069838581 -2212.8259 -2212.8259 -3543.1606 3543.1606 - 1990 0.044296809 -2212.8268 -2212.8268 -3540.5902 3540.5902 - 2000 0.0022641074 -2212.8271 -2212.8271 -3540.4556 3540.4556 - 2010 0.0002027817 -2212.8272 -2212.8272 -3540.4268 3540.4268 - 2020 0.00082017229 -2212.8272 -2212.8272 -3539.9948 3539.9948 - 2030 0.0013294221 -2212.8272 -2212.8272 -3538.688 3538.688 - 2038 0.00070981801 -2212.8273 -2212.8273 -3538.7068 3538.7068 -Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77170218 -2212.82727993 -2212.82728302 - Force two-norm initial, final = 1.04757 0.00433879 - Force max component initial, final = 0.271511 0.00037879 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.126149 (90.1617) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113606 (0.811975) -Outpt time (%) = 0.000862837 (0.616692) -Other time (%) = 0.0117662 (8.4096) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2038 0 -2212.8273 -2212.8273 -3538.7117 3538.7117 - 2039 1.3742656e-08 -2212.8273 -2212.8273 -3538.7117 3538.7117 -Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82728302 -2212.82728302 -2212.82728302 - Force two-norm initial, final = 0.00459104 0.00459104 - Force max component initial, final = 0.000767699 0.000767699 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00194311 (89.1392) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.787488) -Outpt time (%) = 0 (0) -Other time (%) = 0.000219584 (10.0733) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.3089 -2213.3089 -3383.7152 3383.7152 - 1710 0.011271304 -2213.3096 -2213.3096 -3383.8426 3383.8426 - 1720 0.071906724 -2213.3133 -2213.3133 -3384.5252 3384.5252 - 1730 0.18018268 -2213.3229 -2213.3229 -3382.5522 3382.5522 - 1740 0.086561893 -2213.3332 -2213.3332 -3383.3258 3383.3258 - 1750 5.2757996e-05 -2213.3339 -2213.3339 -3383.8781 3383.8781 - 1760 0.0062530185 -2213.3342 -2213.3342 -3383.9713 3383.9713 - 1770 0.031145237 -2213.3359 -2213.3359 -3383.3171 3383.3171 - 1780 0.0016350815 -2213.337 -2213.337 -3383.3241 3383.3241 - 1790 0.0010124787 -2213.3371 -2213.3371 -3383.3035 3383.3035 - 1800 0.00051767131 -2213.3372 -2213.3372 -3383.3614 3383.3614 - 1810 0.00010835263 -2213.3372 -2213.3372 -3383.3662 3383.3662 - 1820 0.0010140679 -2213.3373 -2213.3373 -3383.3629 3383.3629 - 1823 0.0016315063 -2213.3373 -2213.3373 -3383.3686 3383.3686 -Loop time of 0.123821 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30891385 -2213.33731108 -2213.33732571 - Force two-norm initial, final = 0.38355 0.00974573 - Force max component initial, final = 0.0324658 0.000777448 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.109454 (88.3971) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010457 (0.844529) -Outpt time (%) = 0.00083375 (0.673351) -Other time (%) = 0.0124874 (10.085) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1823 0 -2213.3373 -2213.3373 -3383.3798 3383.3798 - 1824 6.192659e-08 -2213.3373 -2213.3373 -3383.3798 3383.3798 -Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732571 -2213.33732571 -2213.33732571 - Force two-norm initial, final = 0.00974573 0.00974573 - Force max component initial, final = 0.000777448 0.000777448 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185299 (87.8589) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.813927) -Outpt time (%) = 0 (0) -Other time (%) = 0.000238895 (11.3272) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2211.2102 -2211.2102 -3399.6586 3399.6586 - 1760 2.7566029 -2211.372 -2211.372 -3404.5835 3404.5835 - 1770 16.269218 -2212.2113 -2212.2113 -3416.3008 3416.3008 - 1780 0.11568975 -2213.0176 -2213.0176 -3149.3308 3149.3308 - 1790 0.059200932 -2213.1921 -2213.1921 -3519.1745 3519.1745 - 1800 0.91963606 -2213.2507 -2213.2507 -3320.7546 3320.7546 - 1810 0.099561543 -2213.3069 -2213.3069 -3420.916 3420.916 - 1820 0.38057419 -2213.3239 -2213.3239 -3401.9785 3401.9785 - 1830 0.0012234934 -2213.3279 -2213.3279 -3378.9297 3378.9297 - 1840 0.024608323 -2213.3294 -2213.3294 -3388.6273 3388.6273 - 1850 0.11093664 -2213.3353 -2213.3353 -3391.4772 3391.4772 - 1860 0.0012814881 -2213.3367 -2213.3367 -3389.0259 3389.0259 - 1870 0.0064616487 -2213.337 -2213.337 -3381.3431 3381.3431 - 1880 1.254274e-05 -2213.3372 -2213.3372 -3382.3971 3382.3971 - 1890 0.00044763579 -2213.3372 -2213.3372 -3383.6847 3383.6847 - 1900 0.0024854821 -2213.3373 -2213.3373 -3383.6514 3383.6514 - 1903 0.0030943721 -2213.3374 -2213.3374 -3383.449 3383.449 -Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.2101911 -2213.33733979 -2213.3373582 - Force two-norm initial, final = 6.03639 0.00963055 - Force max component initial, final = 2.67231 0.00169912 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 153 153 - -Pair time (%) = 0.136335 (89.1301) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0012567 (0.82158) -Outpt time (%) = 0.000992298 (0.648722) -Other time (%) = 0.0143778 (9.39961) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1903 0 -2213.3374 -2213.3374 -3383.4702 3383.4702 - 1904 6.0471504e-08 -2213.3374 -2213.3374 -3383.4702 3383.4702 -Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373582 -2213.3373582 -2213.3373582 - Force two-norm initial, final = 0.00963055 0.00963055 - Force max component initial, final = 0.00169912 0.00169912 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185895 (87.0687) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.714685) -Outpt time (%) = 0 (0) -Other time (%) = 0.00026083 (12.2166) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2211.1749 -2211.1749 -3411.4517 3411.4517 - 1810 2.7310026 -2211.3353 -2211.3353 -3415.8458 3415.8458 - 1820 16.263921 -2212.1758 -2212.1758 -3424.7692 3424.7692 - 1830 0.11845555 -2213.001 -2213.001 -3145.4521 3145.4521 - 1840 0.061370255 -2213.1782 -2213.1782 -3523.1431 3523.1431 - 1850 0.94881154 -2213.2391 -2213.2391 -3320.6477 3320.6477 - 1860 0.10716855 -2213.2988 -2213.2988 -3422.9788 3422.9788 - 1870 0.42613787 -2213.3182 -2213.3182 -3404.4527 3404.4527 - 1880 0.0027319306 -2213.3225 -2213.3225 -3361.1378 3361.1378 - 1890 0.037211189 -2213.3251 -2213.3251 -3398.9606 3398.9606 - 1900 0.18563687 -2213.3328 -2213.3328 -3400.1676 3400.1676 - 1910 0.0032759265 -2213.3337 -2213.3337 -3374.8917 3374.8917 - 1920 0.012519937 -2213.3345 -2213.3345 -3390.4093 3390.4093 - 1930 0.0091038818 -2213.3362 -2213.3362 -3390.1979 3390.1979 - 1940 0.0019091181 -2213.3364 -2213.3364 -3383.4863 3383.4863 - 1950 0.0069715222 -2213.3368 -2213.3368 -3379.0558 3379.0558 - 1960 0.027988886 -2213.337 -2213.337 -3392.0232 3392.0232 - 1966 0.0082704794 -2213.3373 -2213.3373 -3383.3692 3383.3692 -Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.17491702 -2213.33730184 -2213.33733297 - Force two-norm initial, final = 6.0064 0.00965777 - Force max component initial, final = 2.6823 0.000799725 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.14772 (89.7929) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136757 (0.831289) -Outpt time (%) = 0.00106263 (0.64593) -Other time (%) = 0.0143616 (8.72984) - -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: 14268 ave 14268 max 14268 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14268 -Ave neighs/atom = 27.9217 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3373 -2213.3373 -3383.426 3383.426 - 1967 6.0813849e-08 -2213.3373 -2213.3373 -3383.426 3383.426 -Loop time of 0.00210881 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733297 -2213.33733297 -2213.33733297 - Force two-norm initial, final = 0.00965777 0.00965777 - Force max component initial, final = 0.000799725 0.000799725 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185895 (88.1515) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.859243) -Outpt time (%) = 0 (0) -Other time (%) = 0.000231743 (10.9893) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.2883 -2213.2883 -3382.3727 3382.3727 - 1760 0.00920238 -2213.2888 -2213.2888 -3382.874 3382.874 - 1770 0.068377317 -2213.2926 -2213.2926 -3386.7423 3386.7423 - 1780 0.1803379 -2213.3034 -2213.3034 -3385.4623 3385.4623 - 1790 0.068249085 -2213.3248 -2213.3248 -3384.515 3384.515 - 1800 0.045910181 -2213.327 -2213.327 -3384.3613 3384.3613 - 1810 0.00075990509 -2213.3352 -2213.3352 -3382.9257 3382.9257 - 1820 0.0023456642 -2213.3357 -2213.3357 -3383.8713 3383.8713 - 1830 0.014567232 -2213.3362 -2213.3362 -3383.7395 3383.7395 - 1840 0.0035655177 -2213.3364 -2213.3364 -3383.5562 3383.5562 - 1850 0.0011020825 -2213.3367 -2213.3367 -3383.6061 3383.6061 - 1860 0.00015241757 -2213.3369 -2213.3369 -3383.5893 3383.5893 - 1870 0.0001181108 -2213.337 -2213.337 -3383.5212 3383.5212 - 1880 0.0014492765 -2213.337 -2213.337 -3383.4943 3383.4943 - 1889 0.0048743041 -2213.3373 -2213.3373 -3383.3785 3383.3785 -Loop time of 0.137775 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28829889 -2213.33728508 -2213.33732191 - Force two-norm initial, final = 0.344499 0.00951533 - Force max component initial, final = 0.0373016 0.000851886 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122633 (89.0095) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116372 (0.844654) -Outpt time (%) = 0.000897169 (0.651185) -Other time (%) = 0.0130813 (9.4947) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1889 0 -2213.3373 -2213.3373 -3383.4119 3383.4119 - 1890 6.5246128e-08 -2213.3373 -2213.3373 -3383.4119 3383.4119 - 1892 5.8719057e-07 -2213.3373 -2213.3373 -3383.4118 3383.4118 -Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732191 -2213.33732192 -2213.33732192 - Force two-norm initial, final = 0.0100035 0.00999774 - Force max component initial, final = 0.000677508 0.000677017 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 3 3 - -Pair time (%) = 0.00370622 (87.474) -Neigh time (%) = 0 (0) -Comm time (%) = 3.21865e-05 (0.759665) -Outpt time (%) = 6.69956e-05 (1.58123) -Other time (%) = 0.000431538 (10.1851) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2211.2073 -2211.2073 -3402.3071 3402.3071 - 1810 2.7521069 -2211.3689 -2211.3689 -3407.2879 3407.2879 - 1820 16.227606 -2212.2066 -2212.2066 -3421.2559 3421.2559 - 1830 0.11760355 -2213.0144 -2213.0144 -3144.6941 3144.6941 - 1840 0.060613564 -2213.189 -2213.189 -3521.6977 3521.6977 - 1850 0.92303037 -2213.2481 -2213.2481 -3319.5525 3319.5525 - 1860 0.10193168 -2213.3044 -2213.3044 -3421.4905 3421.4905 - 1870 0.3913765 -2213.3218 -2213.3218 -3402.6575 3402.6575 - 1880 0.0025418813 -2213.3255 -2213.3255 -3361.4407 3361.4407 - 1890 0.032926613 -2213.3277 -2213.3277 -3398.4391 3398.4391 - 1900 0.15857747 -2213.3341 -2213.3341 -3395.9319 3395.9319 - 1910 0.0021535271 -2213.3347 -2213.3347 -3376.8929 3376.8929 - 1920 0.0094390939 -2213.3353 -2213.3353 -3388.6814 3388.6814 - 1930 0.0060874097 -2213.3365 -2213.3365 -3388.6643 3388.6643 - 1940 0.0013536107 -2213.3367 -2213.3367 -3383.4567 3383.4567 - 1950 0.0050601575 -2213.3369 -2213.3369 -3379.9023 3379.9023 - 1960 0.018018733 -2213.3371 -2213.3371 -3389.9032 3389.9032 - 1966 0.0054428463 -2213.3373 -2213.3373 -3383.3529 3383.3529 -Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.20730661 -2213.33732898 -2213.33734899 - Force two-norm initial, final = 6.03149 0.00818783 - Force max component initial, final = 2.68376 0.000681237 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.147682 (89.4672) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136781 (0.828628) -Outpt time (%) = 0.00106668 (0.646206) -Other time (%) = 0.0149519 (9.058) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3373 -2213.3373 -3383.3903 3383.3903 - 1967 4.4074756e-08 -2213.3373 -2213.3373 -3383.3903 3383.3903 -Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734899 -2213.33734899 -2213.33734899 - Force two-norm initial, final = 0.00822187 0.00822187 - Force max component initial, final = 0.000680578 0.000680578 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00200367 (88.5004) -Neigh time (%) = 0 (0) -Comm time (%) = 1.38283e-05 (0.610783) -Outpt time (%) = 0 (0) -Other time (%) = 0.000246525 (10.8888) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2211.1902 -2211.1902 -3405.358 3405.358 - 1860 2.7582821 -2211.3521 -2211.3521 -3410.2905 3410.2905 - 1870 16.25797 -2212.192 -2212.192 -3424.4025 3424.4025 - 1880 0.11932635 -2213.0057 -2213.0057 -3141.97 3141.97 - 1890 0.061723276 -2213.1822 -2213.1822 -3523.6742 3523.6742 - 1900 0.93865054 -2213.2424 -2213.2424 -3319.3287 3319.3287 - 1910 0.1055464 -2213.3005 -2213.3005 -3422.5579 3422.5579 - 1920 0.41162983 -2213.319 -2213.319 -3403.9197 3403.9197 - 1930 0.002686362 -2213.3231 -2213.3231 -3361.1655 3361.1655 - 1940 0.035892763 -2213.3256 -2213.3256 -3398.8908 3398.8908 - 1950 0.17837125 -2213.333 -2213.333 -3399.0705 3399.0705 - 1960 0.0029734504 -2213.3339 -2213.3339 -3375.4749 3375.4749 - 1970 0.011882441 -2213.3346 -2213.3346 -3389.99 3389.99 - 1980 0.0082880346 -2213.3362 -2213.3362 -3389.8037 3389.8037 - 1990 0.0017910024 -2213.3364 -2213.3364 -3383.4978 3383.4978 - 2000 0.0066432912 -2213.3368 -2213.3368 -3379.2649 3379.2649 - 2010 0.024926354 -2213.337 -2213.337 -3391.3704 3391.3704 - 2016 0.0074319549 -2213.3373 -2213.3373 -3383.3593 3383.3593 -Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.19015052 -2213.33730718 -2213.33733493 - Force two-norm initial, final = 6.03858 0.00942101 - Force max component initial, final = 2.70136 0.000765711 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.147613 (89.6818) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00135851 (0.82536) -Outpt time (%) = 0.00106502 (0.647049) -Other time (%) = 0.0145597 (8.84576) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2016 0 -2213.3373 -2213.3373 -3383.4104 3383.4104 - 2017 5.7868706e-08 -2213.3373 -2213.3373 -3383.4104 3383.4104 -Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733493 -2213.33733493 -2213.33733493 - Force two-norm initial, final = 0.00942101 0.00942101 - Force max component initial, final = 0.000765711 0.000765711 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018611 (90.1698) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.739286) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187635 (9.09091) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2915 -2213.2915 -3389.6871 3389.6871 - 1810 0.0081968335 -2213.292 -2213.292 -3389.182 3389.182 - 1820 0.068748802 -2213.2958 -2213.2958 -3385.8266 3385.8266 - 1830 0.21562237 -2213.3083 -2213.3083 -3388.6053 3388.6053 - 1840 0.066305959 -2213.3293 -2213.3293 -3385.5105 3385.5105 - 1850 0.02964182 -2213.3314 -2213.3314 -3385.9452 3385.9452 - 1860 0.0066631822 -2213.3345 -2213.3345 -3381.4866 3381.4866 - 1870 0.0025511412 -2213.3349 -2213.3349 -3384.4794 3384.4794 - 1880 0.016859168 -2213.3358 -2213.3358 -3383.5273 3383.5273 - 1890 0.0022055956 -2213.3368 -2213.3368 -3383.6229 3383.6229 - 1900 0.0011493192 -2213.3369 -2213.3369 -3383.3668 3383.3668 - 1910 0.0061951626 -2213.3372 -2213.3372 -3383.4287 3383.4287 - 1920 7.3790117e-05 -2213.3373 -2213.3373 -3383.4654 3383.4654 - 1930 0.00052408885 -2213.3373 -2213.3373 -3383.3461 3383.3461 - 1940 0.00015978913 -2213.3373 -2213.3373 -3383.3891 3383.3891 - 1945 0.0004042177 -2213.3373 -2213.3373 -3383.3904 3383.3904 -Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29151205 -2213.33732407 -2213.337329 - Force two-norm initial, final = 0.323402 0.00875374 - Force max component initial, final = 0.0572252 0.000760071 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 145 145 - -Pair time (%) = 0.128569 (89.4194) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00119877 (0.83374) -Outpt time (%) = 0.00095892 (0.666925) -Other time (%) = 0.0130553 (9.07993) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1945 0 -2213.3373 -2213.3373 -3383.3932 3383.3932 - 1946 5.633161e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932 -Loop time of 0.00209093 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.337329 -2213.337329 -2213.337329 - Force two-norm initial, final = 0.00929505 0.00929505 - Force max component initial, final = 0.000760866 0.000760866 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (88.4379) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.763968) -Outpt time (%) = 0 (0) -Other time (%) = 0.000225782 (10.7982) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2211.2413 -2211.2413 -3403.2599 3403.2599 - 1860 2.6495359 -2211.3969 -2211.3969 -3408.4968 3408.4968 - 1870 15.705431 -2212.2091 -2212.2091 -3426.6246 3426.6246 - 1880 0.109312 -2213.0208 -2213.0208 -3157.8679 3157.8679 - 1890 0.056663056 -2213.1852 -2213.1852 -3518.2355 3518.2355 - 1900 0.88272705 -2213.2419 -2213.2419 -3324.6365 3324.6365 - 1910 0.10135643 -2213.2987 -2213.2987 -3422.4195 3422.4195 - 1920 0.41167319 -2213.3174 -2213.3174 -3404.9253 3404.9253 - 1930 0.00022162722 -2213.3315 -2213.3315 -3392.2886 3392.2886 - 1940 0.01589397 -2213.3325 -2213.3325 -3377.9924 3377.9924 - 1950 0.069065486 -2213.3359 -2213.3359 -3368.0184 3368.0184 - 1960 0.01620345 -2213.3368 -2213.3368 -3372.4875 3372.4875 - 1970 0.0016712458 -2213.3371 -2213.3371 -3386.7691 3386.7691 - 1980 0.00019855323 -2213.3372 -2213.3372 -3381.1439 3381.1439 - 1990 0.00073249646 -2213.3372 -2213.3372 -3385.2341 3385.2341 - 2000 3.5733396e-05 -2213.3373 -2213.3373 -3385.2994 3385.2994 - 2010 8.2312933e-05 -2213.3373 -2213.3373 -3382.6113 3382.6113 - 2013 0.00015150979 -2213.3373 -2213.3373 -3383.251 3383.251 -Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.24132705 -2213.33733915 -2213.33734036 - Force two-norm initial, final = 5.91543 0.00827307 - Force max component initial, final = 2.68841 0.000913607 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.144992 (90.481) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00132966 (0.829763) -Outpt time (%) = 0.00108767 (0.678748) -Other time (%) = 0.0128365 (8.01047) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2013 0 -2213.3373 -2213.3373 -3383.252 3383.252 - 2014 4.4625376e-08 -2213.3373 -2213.3373 -3383.252 3383.252 -Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734036 -2213.33734036 -2213.33734036 - Force two-norm initial, final = 0.00827307 0.00827307 - Force max component initial, final = 0.000913607 0.000913607 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185966 (90.1005) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.77394) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188351 (9.12556) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2211.2106 -2211.2106 -3412.0692 3412.0692 - 1910 2.6357856 -2211.3653 -2211.3653 -3416.9948 3416.9948 - 1920 15.687682 -2212.1781 -2212.1781 -3434.3536 3434.3536 - 1930 0.11214289 -2213.0042 -2213.0042 -3154.0711 3154.0711 - 1940 0.058578237 -2213.1719 -2213.1719 -3522.0635 3522.0635 - 1950 0.91214053 -2213.2307 -2213.2307 -3324.5561 3324.5561 - 1960 0.22487075 -2213.2866 -2213.2866 -3469.6235 3469.6235 - 1970 0.035320232 -2213.3044 -2213.3044 -3365.0714 3365.0714 - 1980 0.16590034 -2213.3138 -2213.3138 -3400.4795 3400.4795 - 1990 0.74435795 -2213.3291 -2213.3291 -3332.4792 3332.4792 - 2000 0.030683713 -2213.3351 -2213.3351 -3385.4342 3385.4342 - 2010 0.002988931 -2213.3353 -2213.3353 -3382.1313 3382.1313 - 2020 0.017313383 -2213.3362 -2213.3362 -3381.0372 3381.0372 - 2030 0.0025180541 -2213.3371 -2213.3371 -3382.2052 3382.2052 - 2040 0.00081976693 -2213.3372 -2213.3372 -3382.8921 3382.8921 - 2050 0.0026243024 -2213.3373 -2213.3373 -3381.5055 3381.5055 - 2060 0.00058589314 -2213.3373 -2213.3373 -3381.4588 3381.4588 - 2070 9.7406725e-05 -2213.3374 -2213.3374 -3383.9225 3383.9225 - 2074 0.00020168651 -2213.3374 -2213.3374 -3383.3489 3383.3489 -Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.21055718 -2213.3373627 -2213.33736386 - Force two-norm initial, final = 5.89928 0.00935635 - Force max component initial, final = 2.67498 0.00208439 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.155282 (90.3582) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00143933 (0.837546) -Outpt time (%) = 0.00113726 (0.661768) -Other time (%) = 0.013993 (8.14253) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2074 0 -2213.3374 -2213.3374 -3383.3502 3383.3502 - 2075 5.7071642e-08 -2213.3374 -2213.3374 -3383.3502 3383.3502 -Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736386 -2213.33736386 -2213.33736386 - Force two-norm initial, final = 0.0093559 0.0093559 - Force max component initial, final = 0.0021544 0.0021544 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186396 (87.7934) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808535) -Outpt time (%) = 0 (0) -Other time (%) = 0.000241995 (11.3981) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2212.7581 -2212.7581 -3577.7416 3577.7416 - 1860 0.079915066 -2212.7628 -2212.7628 -3574.839 3574.839 - 1870 0.40112042 -2212.7848 -2212.7848 -3548.6378 3548.6378 - 1880 0.53229783 -2212.8039 -2212.8039 -3523.4773 3523.4773 - 1890 0.74541752 -2212.8166 -2212.8166 -3502.9035 3502.9035 - 1900 0.00034234349 -2212.8231 -2212.8231 -3517.4846 3517.4846 - 1910 0.021620204 -2212.8244 -2212.8244 -3518.7553 3518.7553 - 1920 0.045424163 -2212.8264 -2212.8264 -3532.0365 3532.0365 - 1930 0.0043238389 -2212.8268 -2212.8268 -3534.8226 3534.8226 - 1940 8.3907405e-06 -2212.827 -2212.827 -3535.0434 3535.0434 - 1950 0.00054614883 -2212.827 -2212.827 -3535.106 3535.106 - 1960 0.0024338819 -2212.8272 -2212.8272 -3535.9835 3535.9835 - 1970 0.00012220494 -2212.8272 -2212.8272 -3537.5728 3537.5728 - 1975 0.0025573805 -2212.8273 -2212.8273 -3537.609 3537.609 -Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.75805513 -2212.82726629 -2212.82727546 - Force two-norm initial, final = 1.02662 0.00612533 - Force max component initial, final = 0.263354 0.000478286 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.115463 (90.2149) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103569 (0.809216) -Outpt time (%) = 0.00082612 (0.645473) -Other time (%) = 0.0106618 (8.33041) - -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: 14244 ave 14244 max 14244 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14244 -Ave neighs/atom = 27.8748 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1975 0 -2212.8273 -2212.8273 -3537.6266 3537.6266 - 1976 2.4414715e-08 -2212.8273 -2212.8273 -3537.6266 3537.6266 -Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82727546 -2212.82727546 -2212.82727546 - Force two-norm initial, final = 0.0061193 0.0061193 - Force max component initial, final = 0.000483606 0.000483606 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00194883 (89.3138) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.786713) -Outpt time (%) = 0 (0) -Other time (%) = 0.000216007 (9.89948) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2211.1957 -2211.1957 -3402.3901 3402.3901 - 1910 2.8176414 -2211.3611 -2211.3611 -3407.8484 3407.8484 - 1920 16.551965 -2212.2124 -2212.2124 -3426.4425 3426.4425 - 1930 0.12265702 -2213.0142 -2213.0142 -3136.6499 3136.6499 - 1940 0.064030756 -2213.1996 -2213.1996 -3476.9434 3476.9434 - 1950 0.87184473 -2213.2514 -2213.2514 -3348.185 3348.185 - 1960 1.4928629 -2213.3143 -2213.3143 -3327.1766 3327.1766 - 1970 0.022026589 -2213.3253 -2213.3253 -3405.2382 3405.2382 - 1980 0.10057234 -2213.3315 -2213.3315 -3365.576 3365.576 - 1990 0.02379886 -2213.3343 -2213.3343 -3379.3473 3379.3473 - 2000 0.0075392198 -2213.3347 -2213.3347 -3382.7834 3382.7834 - 2010 0.019625485 -2213.3356 -2213.3356 -3374.8838 3374.8838 - 2020 9.0126667e-05 -2213.3366 -2213.3366 -3377.2045 3377.2045 - 2030 2.8531548e-05 -2213.3368 -2213.3368 -3385.3886 3385.3886 - 2040 0.00087519723 -2213.3368 -2213.3368 -3382.9986 3382.9986 - 2050 0.0046324856 -2213.3371 -2213.3371 -3384.6534 3384.6534 - 2060 1.2795746e-05 -2213.3373 -2213.3373 -3382.0916 3382.0916 - 2065 0.00029980583 -2213.3373 -2213.3373 -3383.1967 3383.1967 -Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.19565942 -2213.33734382 -2213.33734612 - Force two-norm initial, final = 6.10472 0.00825608 - Force max component initial, final = 2.84728 0.00100923 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.149447 (89.4655) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136685 (0.81826) -Outpt time (%) = 0.00107312 (0.642419) -Other time (%) = 0.0151572 (9.07379) - -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: 14272 ave 14272 max 14272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14272 -Ave neighs/atom = 27.9295 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2065 0 -2213.3373 -2213.3373 -3383.1988 3383.1988 - 2066 4.5026007e-08 -2213.3373 -2213.3373 -3383.1988 3383.1988 -Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734612 -2213.33734612 -2213.33734612 - Force two-norm initial, final = 0.00831012 0.00831012 - Force max component initial, final = 0.00104986 0.00104986 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192809 (85.8857) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.754036) -Outpt time (%) = 0 (0) -Other time (%) = 0.000299931 (13.3602) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2211.1828 -2211.1828 -3402.0388 3402.0388 - 1960 2.8500012 -2211.3501 -2211.3501 -3407.7827 3407.7827 - 1970 16.598615 -2212.2059 -2212.2059 -3429.3471 3429.3471 - 1980 0.12454302 -2213.0097 -2213.0097 -3131.0008 3131.0008 - 1990 0.064904114 -2213.1962 -2213.1962 -3478.8658 3478.8658 - 2000 0.87480673 -2213.2485 -2213.2485 -3347.3764 3347.3764 - 2010 1.5280961 -2213.313 -2213.313 -3323.6881 3323.6881 - 2020 0.022979237 -2213.3243 -2213.3243 -3406.8133 3406.8133 - 2030 0.10496317 -2213.3308 -2213.3308 -3364.9793 3364.9793 - 2040 0.024773284 -2213.3338 -2213.3338 -3379.2105 3379.2105 - 2050 0.0042381639 -2213.3349 -2213.3349 -3392.4245 3392.4245 - 2060 0.021822578 -2213.3359 -2213.3359 -3387.2031 3387.2031 - 2070 2.682873e-05 -2213.3368 -2213.3368 -3386.0933 3386.0933 - 2080 0.0011973478 -2213.3369 -2213.3369 -3381.5428 3381.5428 - 2090 0.006833777 -2213.3372 -2213.3372 -3377.3854 3377.3854 - 2100 0.0034185038 -2213.3373 -2213.3373 -3379.4229 3379.4229 - 2102 0.0051589712 -2213.3374 -2213.3374 -3383.3876 3383.3876 -Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.1828168 -2213.33734684 -2213.33736576 - Force two-norm initial, final = 6.14217 0.00698718 - Force max component initial, final = 2.8723 0.000728349 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.137963 (89.6612) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127077 (0.825867) -Outpt time (%) = 0.00100803 (0.655116) -Other time (%) = 0.0136297 (8.85785) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2102 0 -2213.3374 -2213.3374 -3383.423 3383.423 - 2103 3.1831135e-08 -2213.3374 -2213.3374 -3383.423 3383.423 -Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736576 -2213.33736576 -2213.33736576 - Force two-norm initial, final = 0.00698718 0.00698718 - Force max component initial, final = 0.000728349 0.000728349 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186324 (90.0553) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.875778) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187635 (9.06891) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2211.1515 -2211.1515 -3411.3121 3411.3121 - 2010 2.8288955 -2211.3176 -2211.3176 -3416.5366 3416.5366 - 2020 16.599047 -2212.1748 -2212.1748 -3435.2792 3435.2792 - 2030 0.1256942 -2212.9951 -2212.9951 -3129.9929 3129.9929 - 2040 0.065890006 -2213.1761 -2213.1761 -3529.6251 3529.6251 - 2050 0.97440671 -2213.2393 -2213.2393 -3316.4448 3316.4448 - 2060 0.1125836 -2213.2993 -2213.2993 -3424.6508 3424.6508 - 2070 0.42651893 -2213.3181 -2213.3181 -3405.3779 3405.3779 - 2080 0.0028848432 -2213.3224 -2213.3224 -3360.1994 3360.1994 - 2090 0.036169989 -2213.325 -2213.325 -3399.6606 3399.6606 - 2100 0.18784139 -2213.3327 -2213.3327 -3401.4666 3401.4666 - 2110 0.02965234 -2213.3306 -2213.3306 -3431.0604 3431.0604 - 2120 0.005448828 -2213.3363 -2213.3363 -3370.5526 3370.5526 - 2130 0.00023624964 -2213.3367 -2213.3367 -3387.3597 3387.3597 - 2140 0.0017709647 -2213.3368 -2213.3368 -3381.4302 3381.4302 - 2150 0.0072035971 -2213.3372 -2213.3372 -3383.8238 3383.8238 - 2160 1.4966449e-05 -2213.3373 -2213.3373 -3383.3659 3383.3659 - 2170 0.00033312175 -2213.3373 -2213.3373 -3383.4177 3383.4177 - 2171 0.00042024571 -2213.3374 -2213.3374 -3383.3761 3383.3761 -Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.15151375 -2213.33734551 -2213.33735053 - Force two-norm initial, final = 6.11763 0.00836675 - Force max component initial, final = 2.82204 0.00218552 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.15195 (91.4391) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00141478 (0.851372) -Outpt time (%) = 0.00112939 (0.679634) -Other time (%) = 0.011682 (7.02991) - -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: 14272 ave 14272 max 14272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14272 -Ave neighs/atom = 27.9295 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2171 0 -2213.3374 -2213.3374 -3383.3789 3383.3789 - 2172 4.5641736e-08 -2213.3374 -2213.3374 -3383.3789 3383.3789 -Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735053 -2213.33735053 -2213.33735053 - Force two-norm initial, final = 0.00836675 0.00836675 - Force max component initial, final = 0.00218552 0.00218552 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186396 (90.173) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.77278) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187159 (9.05421) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2211.2138 -2211.2138 -3404.7166 3404.7166 - 2060 2.7662541 -2211.3762 -2211.3762 -3410.2182 3410.2182 - 2070 16.233065 -2212.2132 -2212.2132 -3430.3201 3430.3201 - 2080 0.11853152 -2213.0185 -2213.0185 -3141.0086 3141.0086 - 2090 0.062269189 -2213.198 -2213.198 -3476.3077 3476.3077 - 2100 0.85743966 -2213.2491 -2213.2491 -3349.0942 3349.0942 - 2110 1.4940069 -2213.3134 -2213.3134 -3323.542 3323.542 - 2120 0.023038711 -2213.3245 -2213.3245 -3407.0222 3407.0222 - 2130 0.10298563 -2213.3309 -2213.3309 -3364.5733 3364.5733 - 2140 0.024597571 -2213.3339 -2213.3339 -3379.1835 3379.1835 - 2150 0.0076812584 -2213.3343 -2213.3343 -3382.6657 3382.6657 - 2160 0.02241453 -2213.3354 -2213.3354 -3374.5772 3374.5772 - 2170 0.06937067 -2213.3371 -2213.3371 -3379.067 3379.067 - 2180 0.00012847413 -2213.3371 -2213.3371 -3378.5757 3378.5757 - 2190 2.2549996e-06 -2213.3372 -2213.3372 -3384.7113 3384.7113 - 2200 0.00023913776 -2213.3372 -2213.3372 -3383.6109 3383.6109 - 2210 0.00094453778 -2213.3373 -2213.3373 -3384.2187 3384.2187 - 2213 0.0014387296 -2213.3373 -2213.3373 -3383.4343 3383.4343 -Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2211.21379078 -2213.33731988 -2213.33733337 - Force two-norm initial, final = 6.0479 0.00913629 - Force max component initial, final = 2.83621 0.000928118 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.144986 (91.4203) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00133538 (0.842019) -Outpt time (%) = 0.00105834 (0.667331) -Other time (%) = 0.0112131 (7.07034) - -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: 14270 ave 14270 max 14270 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14270 -Ave neighs/atom = 27.9256 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2213 0 -2213.3373 -2213.3373 -3383.4441 3383.4441 - 2214 5.4423806e-08 -2213.3373 -2213.3373 -3383.4441 3383.4441 -Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733337 -2213.33733337 -2213.33733337 - Force two-norm initial, final = 0.00913629 0.00913629 - Force max component initial, final = 0.000928118 0.000928118 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186205 (89.9148) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.782869) -Outpt time (%) = 0 (0) -Other time (%) = 0.000192642 (9.30233) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2906 -2213.2906 -3390.0754 3390.0754 - 1960 0.031920845 -2213.2924 -2213.2924 -3389.8034 3389.8034 - 1970 0.15656546 -2213.3005 -2213.3005 -3386.9625 3386.9625 - 1980 0.25232152 -2213.313 -2213.313 -3385.9628 3385.9628 - 1990 0.00041467541 -2213.3231 -2213.3231 -3384.2401 3384.2401 - 2000 0.027697769 -2213.3248 -2213.3248 -3384.9053 3384.9053 - 2010 0.13733943 -2213.332 -2213.332 -3382.5216 3382.5216 - 2020 0.023862317 -2213.3334 -2213.3334 -3384.0108 3384.0108 - 2030 0.00016752774 -2213.3344 -2213.3344 -3383.6976 3383.6976 - 2040 0.004865661 -2213.3347 -2213.3347 -3383.695 3383.695 - 2050 0.02780044 -2213.3363 -2213.3363 -3383.3417 3383.3417 - 2060 0.00032569599 -2213.3364 -2213.3364 -3383.4638 3383.4638 - 2070 0.0036707775 -2213.3366 -2213.3366 -3383.4532 3383.4532 - 2080 0.00029882594 -2213.3372 -2213.3372 -3383.3325 3383.3325 - 2090 0.00059927298 -2213.3373 -2213.3373 -3383.385 3383.385 - 2100 7.9917213e-05 -2213.3373 -2213.3373 -3383.3978 3383.3978 - 2110 1.5957617e-05 -2213.3373 -2213.3373 -3383.3992 3383.3992 - 2115 5.352699e-05 -2213.3373 -2213.3373 -3383.3974 3383.3974 -Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29056649 -2213.33733605 -2213.33733679 - Force two-norm initial, final = 0.650226 0.0068591 - Force max component initial, final = 0.0796245 0.000515545 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.145021 (91.5937) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136805 (0.864042) -Outpt time (%) = 0.00106573 (0.673104) -Other time (%) = 0.0108759 (6.86912) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2115 0 -2213.3373 -2213.3373 -3383.3977 3383.3977 - 2116 3.0674875e-08 -2213.3373 -2213.3373 -3383.3977 3383.3977 -Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733679 -2213.33733679 -2213.33733679 - Force two-norm initial, final = 0.0068591 0.0068591 - Force max component initial, final = 0.000515545 0.000515545 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018549 (89.828) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.773583) -Outpt time (%) = 0 (0) -Other time (%) = 0.000194073 (9.39845) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2909 -2213.2909 -3389.7978 3389.7978 - 2010 0.029092338 -2213.2926 -2213.2926 -3389.499 3389.499 - 2020 0.18850322 -2213.3026 -2213.3026 -3387.4894 3387.4894 - 2030 0.36537775 -2213.3208 -2213.3208 -3384.8207 3384.8207 - 2040 0.0001763973 -2213.3304 -2213.3304 -3386.5537 3386.5537 - 2050 0.022768253 -2213.3315 -2213.3315 -3383.6657 3383.6657 - 2060 0.0063709913 -2213.3319 -2213.3319 -3384.1919 3384.1919 - 2070 0.034722966 -2213.3339 -2213.3339 -3383.0774 3383.0774 - 2080 2.4175031e-05 -2213.3354 -2213.3354 -3383.6954 3383.6954 - 2090 0.003300846 -2213.3356 -2213.3356 -3383.4908 3383.4908 - 2100 0.018000262 -2213.3367 -2213.3367 -3383.3095 3383.3095 - 2110 0.00015225243 -2213.3367 -2213.3367 -3383.4946 3383.4946 - 2120 0.0022328867 -2213.3369 -2213.3369 -3383.4432 3383.4432 - 2130 0.00010565957 -2213.3372 -2213.3372 -3383.5416 3383.5416 - 2140 0.00027867119 -2213.3373 -2213.3373 -3383.4285 3383.4285 - 2150 0.00012497622 -2213.3373 -2213.3373 -3383.4008 3383.4008 - 2159 9.3056878e-06 -2213.3373 -2213.3373 -3383.3968 3383.3968 -Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29091087 -2213.3373431 -2213.33734327 - Force two-norm initial, final = 0.609316 0.00872177 - Force max component initial, final = 0.0610932 0.00064683 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 159 159 - -Pair time (%) = 0.140346 (91.4321) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00133443 (0.869352) -Outpt time (%) = 0.00100446 (0.654383) -Other time (%) = 0.0108125 (7.04413) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3373 -2213.3373 -3383.3969 3383.3969 - 2160 4.9597343e-08 -2213.3373 -2213.3373 -3383.3969 3383.3969 -Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734327 -2213.33734327 -2213.33734327 - Force two-norm initial, final = 0.00872177 0.00872177 - Force max component initial, final = 0.00064683 0.00064683 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198817 (90.4938) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.770483) -Outpt time (%) = 0 (0) -Other time (%) = 0.000191927 (8.73576) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2901 -2213.2901 -3389.3146 3389.3146 - 2060 0.031430561 -2213.292 -2213.292 -3389.0668 3389.0668 - 2070 0.20141218 -2213.3027 -2213.3027 -3387.4853 3387.4853 - 2080 0.36383334 -2213.3204 -2213.3204 -3384.4502 3384.4502 - 2090 0.00014787273 -2213.3305 -2213.3305 -3386.3122 3386.3122 - 2100 3.9692144e-05 -2213.3313 -2213.3313 -3384.2604 3384.2604 - 2110 0.0058722814 -2213.3316 -2213.3316 -3384.2842 3384.2842 - 2120 0.03120725 -2213.3335 -2213.3335 -3383.3254 3383.3254 - 2130 0.018161215 -2213.3364 -2213.3364 -3383.111 3383.111 - 2140 0.0021161025 -2213.3366 -2213.3366 -3383.7112 3383.7112 - 2150 0.00013139842 -2213.337 -2213.337 -3383.8912 3383.8912 - 2160 0.00041986114 -2213.3371 -2213.3371 -3383.323 3383.323 - 2170 0.0016046174 -2213.3372 -2213.3372 -3383.2966 3383.2966 - 2180 1.4641687e-05 -2213.3372 -2213.3372 -3383.4673 3383.4673 - 2190 0.00029941659 -2213.3372 -2213.3372 -3383.3982 3383.3982 - 2200 0.0017752381 -2213.3373 -2213.3373 -3383.3382 3383.3382 - 2210 2.6197438e-05 -2213.3374 -2213.3374 -3383.367 3383.367 - 2212 5.8804864e-05 -2213.3374 -2213.3374 -3383.3811 3383.3811 -Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29014077 -2213.3373713 -2213.33737209 - Force two-norm initial, final = 0.63301 0.00674629 - Force max component initial, final = 0.0711636 0.000520185 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.142767 (91.2764) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00133967 (0.856503) -Outpt time (%) = 0.0010705 (0.684409) -Other time (%) = 0.0112345 (7.18264) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3374 -2213.3374 -3383.3815 3383.3815 - 2213 2.9671001e-08 -2213.3374 -2213.3374 -3383.3815 3383.3815 -Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737209 -2213.33737209 -2213.33737209 - Force two-norm initial, final = 0.00674593 0.00674593 - Force max component initial, final = 0.000513732 0.000513732 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (89.6377) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.761597) -Outpt time (%) = 0 (0) -Other time (%) = 0.000198364 (9.60074) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2785 -2213.2785 -3393.1909 3393.1909 - 2010 0.016283888 -2213.2794 -2213.2794 -3392.6676 3392.6676 - 2020 0.1133935 -2213.2853 -2213.2853 -3388.1537 3388.1537 - 2030 0.38126259 -2213.3057 -2213.3057 -3386.6501 3386.6501 - 2040 0.17922089 -2213.3331 -2213.3331 -3381.1547 3381.1547 - 2050 0.00017605599 -2213.3345 -2213.3345 -3383.554 3383.554 - 2060 0.0065406776 -2213.3348 -2213.3348 -3383.3599 3383.3599 - 2070 0.03320888 -2213.3363 -2213.3363 -3383.2264 3383.2264 - 2080 0.00028712648 -2213.3369 -2213.3369 -3383.1365 3383.1365 - 2090 0.00016522329 -2213.3371 -2213.3371 -3383.6083 3383.6083 - 2100 0.00057145463 -2213.3372 -2213.3372 -3383.4469 3383.4469 - 2110 0.00029872629 -2213.3373 -2213.3373 -3383.4985 3383.4985 - 2120 5.3488585e-06 -2213.3373 -2213.3373 -3383.461 3383.461 - 2130 0.00028916765 -2213.3373 -2213.3373 -3383.427 3383.427 - 2132 0.00047094332 -2213.3373 -2213.3373 -3383.4297 3383.4297 -Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27845982 -2213.33734087 -2213.33734567 - Force two-norm initial, final = 0.459655 0.00924948 - Force max component initial, final = 0.0415206 0.000848245 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.116329 (91.3988) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108242 (0.850452) -Outpt time (%) = 0.000863552 (0.678488) -Other time (%) = 0.00900126 (7.07224) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2132 0 -2213.3373 -2213.3373 -3383.4329 3383.4329 - 2133 5.4047321e-08 -2213.3373 -2213.3373 -3383.4329 3383.4329 -Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734567 -2213.33734567 -2213.33734567 - Force two-norm initial, final = 0.00910464 0.00910464 - Force max component initial, final = 0.000709293 0.000709293 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018518 (89.2861) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.770203) -Outpt time (%) = 0 (0) -Other time (%) = 0.000206232 (9.94367) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2917 -2213.2917 -3394.4876 3394.4876 - 2060 0.015582959 -2213.2927 -2213.2927 -3393.6974 3393.6974 - 2070 0.10711606 -2213.2983 -2213.2983 -3387.3132 3387.3132 - 2080 0.30056637 -2213.3146 -2213.3146 -3387.7143 3387.7143 - 2090 0.21759891 -2213.3305 -2213.3305 -3381.4633 3381.4633 - 2100 0.00031072559 -2213.3321 -2213.3321 -3383.445 3383.445 - 2110 0.012341885 -2213.3327 -2213.3327 -3382.5392 3382.5392 - 2120 0.06429465 -2213.336 -2213.336 -3382.9108 3382.9108 - 2130 0.00012911607 -2213.3371 -2213.3371 -3383.5126 3383.5126 - 2140 0.0021959232 -2213.3372 -2213.3372 -3383.5466 3383.5466 - 2150 0.00034137391 -2213.3373 -2213.3373 -3383.4659 3383.4659 - 2159 6.2775953e-05 -2213.3374 -2213.3374 -3383.4563 3383.4563 -Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29174101 -2213.33735101 -2213.33735157 - Force two-norm initial, final = 0.449794 0.00761038 - Force max component initial, final = 0.0562533 0.000627572 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0971732 (89.334) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000899553 (0.826984) -Outpt time (%) = 0.00067234 (0.618101) -Other time (%) = 0.01003 (9.22089) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3374 -2213.3374 -3383.4567 3383.4567 - 2160 3.7762567e-08 -2213.3374 -2213.3374 -3383.4567 3383.4567 -Loop time of 0.00225806 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735157 -2213.33735157 -2213.33735157 - Force two-norm initial, final = 0.00761038 0.00761038 - Force max component initial, final = 0.000627572 0.000627572 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019908 (88.1639) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.760215) -Outpt time (%) = 0 (0) -Other time (%) = 0.000250101 (11.0759) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2912 -2213.2912 -3393.6683 3393.6683 - 2110 0.01596239 -2213.2921 -2213.2921 -3393.0081 3393.0081 - 2120 0.11111184 -2213.2979 -2213.2979 -3387.5715 3387.5715 - 2130 0.3061869 -2213.3144 -2213.3144 -3386.9821 3386.9821 - 2140 0.20277557 -2213.3305 -2213.3305 -3381.0809 3381.0809 - 2150 0.00029217173 -2213.3321 -2213.3321 -3383.2916 3383.2916 - 2160 0.012043525 -2213.3328 -2213.3328 -3382.589 3382.589 - 2170 0.064729016 -2213.336 -2213.336 -3382.8096 3382.8096 - 2180 0.00013606764 -2213.3371 -2213.3371 -3383.4519 3383.4519 - 2190 0.0021867543 -2213.3372 -2213.3372 -3383.5941 3383.5941 - 2200 0.00030136711 -2213.3373 -2213.3373 -3383.4662 3383.4662 - 2208 4.8321105e-05 -2213.3374 -2213.3374 -3383.4576 3383.4576 -Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29115938 -2213.33735165 -2213.33735218 - Force two-norm initial, final = 0.454947 0.00819402 - Force max component initial, final = 0.0602367 0.000719444 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 108 108 - -Pair time (%) = 0.0954046 (89.2341) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000883341 (0.826209) -Outpt time (%) = 0.000662088 (0.619266) -Other time (%) = 0.00996494 (9.32044) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2208 0 -2213.3374 -2213.3374 -3383.4579 3383.4579 - 2209 4.3776685e-08 -2213.3374 -2213.3374 -3383.4579 3383.4579 -Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735218 -2213.33735218 -2213.33735218 - Force two-norm initial, final = 0.00819402 0.00819402 - Force max component initial, final = 0.000719444 0.000719444 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185323 (87.2488) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.85307) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252724 (11.8981) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2844 -2213.2844 -3387.3386 3387.3386 - 2060 0.0085776798 -2213.2849 -2213.2849 -3387.3669 3387.3669 - 2070 0.078647239 -2213.2892 -2213.2892 -3387.2963 3387.2963 - 2080 0.39477568 -2213.3099 -2213.3099 -3382.3567 3382.3567 - 2090 0.057081168 -2213.3356 -2213.3356 -3382.9747 3382.9747 - 2100 2.5940549e-05 -2213.3361 -2213.3361 -3383.3546 3383.3546 - 2110 0.0027132571 -2213.3363 -2213.3363 -3383.8695 3383.8695 - 2120 0.010004395 -2213.3369 -2213.3369 -3383.3427 3383.3427 - 2130 6.711944e-05 -2213.3371 -2213.3371 -3383.3705 3383.3705 - 2140 0.0011113769 -2213.3371 -2213.3371 -3383.6655 3383.6655 - 2150 0.00016057573 -2213.3373 -2213.3373 -3383.7193 3383.7193 - 2160 0.00012775832 -2213.3373 -2213.3373 -3383.4463 3383.4463 - 2168 0.00042903649 -2213.3373 -2213.3373 -3383.4479 3383.4479 -Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28441419 -2213.33733525 -2213.33733995 - Force two-norm initial, final = 0.329684 0.00843485 - Force max component initial, final = 0.0290021 0.0007066 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 118 118 - -Pair time (%) = 0.104064 (88.9889) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000974417 (0.833255) -Outpt time (%) = 0.000736237 (0.62958) -Other time (%) = 0.0111659 (9.54828) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2168 0 -2213.3373 -2213.3373 -3383.4509 3383.4509 - 2169 4.6387754e-08 -2213.3373 -2213.3373 -3383.4509 3383.4509 -Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733995 -2213.33733995 -2213.33733995 - Force two-norm initial, final = 0.00843485 0.00843485 - Force max component initial, final = 0.0007066 0.0007066 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018549 (88.6711) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.809209) -Outpt time (%) = 0 (0) -Other time (%) = 0.00022006 (10.5197) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.3114 -2213.3114 -3386.639 3386.639 - 2110 0.0088036718 -2213.312 -2213.312 -3386.5815 3386.5815 - 2120 0.059512956 -2213.3152 -2213.3152 -3385.93 3385.93 - 2130 0.17633296 -2213.3244 -2213.3244 -3383.9588 3383.9588 - 2140 0.12903186 -2213.3354 -2213.3354 -3381.9175 3381.9175 - 2150 0.00010969142 -2213.3361 -2213.3361 -3382.9385 3382.9385 - 2160 0.0040324469 -2213.3363 -2213.3363 -3383.1722 3383.1722 - 2170 0.016454826 -2213.337 -2213.337 -3383.1753 3383.1753 - 2180 6.1389517e-05 -2213.3371 -2213.3371 -3383.2758 3383.2758 - 2190 0.00074421055 -2213.3372 -2213.3372 -3383.4133 3383.4133 - 2200 6.1663405e-05 -2213.3373 -2213.3373 -3383.4342 3383.4342 - 2210 6.7397547e-05 -2213.3373 -2213.3373 -3383.3772 3383.3772 - 2220 0.00038862725 -2213.3373 -2213.3373 -3383.3891 3383.3891 - 2224 0.00067339268 -2213.3374 -2213.3374 -3383.3729 3383.3729 -Loop time of 0.124165 on 1 procs for 124 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3114491 -2213.33734973 -2213.33735757 - Force two-norm initial, final = 0.338295 0.00675978 - Force max component initial, final = 0.0488133 0.00058272 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 124 124 - -Pair time (%) = 0.110936 (89.3455) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00102067 (0.822027) -Outpt time (%) = 0.000807762 (0.650555) -Other time (%) = 0.0114007 (9.18189) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2224 0 -2213.3374 -2213.3374 -3383.3775 3383.3775 - 2225 2.9792957e-08 -2213.3374 -2213.3374 -3383.3775 3383.3775 -Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735757 -2213.33735757 -2213.33735757 - Force two-norm initial, final = 0.00675978 0.00675978 - Force max component initial, final = 0.00058272 0.00058272 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185418 (88.3348) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.715584) -Outpt time (%) = 0 (0) -Other time (%) = 0.000229836 (10.9496) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.3114 -2213.3114 -3384.5025 3384.5025 - 2160 0.0096958392 -2213.312 -2213.312 -3384.7845 3384.7845 - 2170 0.060047867 -2213.3152 -2213.3152 -3386.6126 3386.6126 - 2180 0.17564129 -2213.3246 -2213.3246 -3382.9672 3382.9672 - 2190 0.042394437 -2213.3345 -2213.3345 -3383.0331 3383.0331 - 2200 0.011536236 -2213.335 -2213.335 -3382.6351 3382.6351 - 2210 0.00047180129 -2213.3366 -2213.3366 -3382.6646 3382.6646 - 2220 0.00096180842 -2213.3369 -2213.3369 -3383.5039 3383.5039 - 2230 0.0035256541 -2213.337 -2213.337 -3383.5385 3383.5385 - 2240 3.3338449e-06 -2213.3372 -2213.3372 -3383.4597 3383.4597 - 2250 0.00033084085 -2213.3372 -2213.3372 -3383.3582 3383.3582 - 2260 0.0017833614 -2213.3373 -2213.3373 -3383.2676 3383.2676 - 2270 0.00015096167 -2213.3374 -2213.3374 -3383.2674 3383.2674 - 2273 0.00037118459 -2213.3374 -2213.3374 -3383.391 3383.391 -Loop time of 0.122514 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31143772 -2213.33737891 -2213.3373804 - Force two-norm initial, final = 0.356425 0.00358424 - Force max component initial, final = 0.0387666 0.000328399 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.108982 (88.955) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00100803 (0.822791) -Outpt time (%) = 0.000799894 (0.6529) -Other time (%) = 0.0117238 (9.56932) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2273 0 -2213.3374 -2213.3374 -3383.3936 3383.3936 - 2274 8.3761119e-09 -2213.3374 -2213.3374 -3383.3936 3383.3936 -Loop time of 0.00209713 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373804 -2213.3373804 -2213.3373804 - Force two-norm initial, final = 0.00358424 0.00358424 - Force max component initial, final = 0.000328399 0.000328399 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018518 (88.3015) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.807185) -Outpt time (%) = 0 (0) -Other time (%) = 0.000228405 (10.8913) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2911 -2213.2911 -3386.1543 3386.1543 - 2110 0.0067458181 -2213.2915 -2213.2915 -3386.1894 3386.1894 - 2120 0.062212323 -2213.295 -2213.295 -3386.328 3386.328 - 2130 0.30906102 -2213.3116 -2213.3116 -3382.651 3382.651 - 2140 0.023065831 -2213.334 -2213.334 -3382.4255 3382.4255 - 2150 0.013142433 -2213.3356 -2213.3356 -3383.2813 3383.2813 - 2160 0.0046662901 -2213.3367 -2213.3367 -3383.6018 3383.6018 - 2170 0.00045771326 -2213.3368 -2213.3368 -3383.4129 3383.4129 - 2180 0.0030198721 -2213.337 -2213.337 -3383.3961 3383.3961 - 2190 0.00074665208 -2213.3372 -2213.3372 -3383.2216 3383.2216 - 2200 0.0004124141 -2213.3373 -2213.3373 -3383.3001 3383.3001 - 2210 5.0529423e-05 -2213.3373 -2213.3373 -3383.3606 3383.3606 - 2212 9.7858008e-05 -2213.3373 -2213.3373 -3383.3556 3383.3556 -Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29114135 -2213.33732637 -2213.33732761 - Force two-norm initial, final = 0.292372 0.00977757 - Force max component initial, final = 0.0269891 0.000868219 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.0990222 (89.1362) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000916958 (0.825412) -Outpt time (%) = 0.000734329 (0.661017) -Other time (%) = 0.0104175 (9.37742) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3373 -2213.3373 -3383.3563 3383.3563 - 2213 6.3011642e-08 -2213.3373 -2213.3373 -3383.3563 3383.3563 -Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732761 -2213.33732761 -2213.33732761 - Force two-norm initial, final = 0.00983073 0.00983073 - Force max component initial, final = 0.000861258 0.000861258 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185513 (87.5844) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.855471) -Outpt time (%) = 0 (0) -Other time (%) = 0.000244856 (11.5601) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.3151 -2213.3151 -3383.8638 3383.8638 - 2160 0.0040193476 -2213.3153 -2213.3153 -3383.9302 3383.9302 - 2170 0.036935528 -2213.3174 -2213.3174 -3384.3476 3384.3476 - 2180 0.17823196 -2213.3267 -2213.3267 -3381.9544 3381.9544 - 2190 0.013386386 -2213.3358 -2213.3358 -3382.5253 3382.5253 - 2200 0.0043354135 -2213.3365 -2213.3365 -3383.7595 3383.7595 - 2210 0.0021843682 -2213.3369 -2213.3369 -3384.112 3384.112 - 2220 0.00064343065 -2213.337 -2213.337 -3383.7981 3383.7981 - 2230 0.0032841067 -2213.3372 -2213.3372 -3383.6815 3383.6815 - 2240 0.00035743376 -2213.3373 -2213.3373 -3383.4579 3383.4579 - 2250 0.00013485505 -2213.3374 -2213.3374 -3383.4728 3383.4728 - 2255 0.00034776884 -2213.3374 -2213.3374 -3383.4455 3383.4455 -Loop time of 0.104316 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31507143 -2213.33736331 -2213.33736629 - Force two-norm initial, final = 0.225604 0.0081075 - Force max component initial, final = 0.0177167 0.000640055 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.0931647 (89.3101) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000881195 (0.844736) -Outpt time (%) = 0.000665426 (0.637895) -Other time (%) = 0.00960469 (9.20731) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2255 0 -2213.3374 -2213.3374 -3383.4479 3383.4479 - 2256 4.2857055e-08 -2213.3374 -2213.3374 -3383.4479 3383.4479 -Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736629 -2213.33736629 -2213.33736629 - Force two-norm initial, final = 0.0081075 0.0081075 - Force max component initial, final = 0.000640055 0.000640055 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.001863 (87.5126) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-05 (0.83996) -Outpt time (%) = 0 (0) -Other time (%) = 0.000247955 (11.6474) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.3127 -2213.3127 -3381.0479 3381.0479 - 2210 0.0074284666 -2213.3131 -2213.3131 -3381.5263 3381.5263 - 2220 0.053618384 -2213.316 -2213.316 -3384.9061 3384.9061 - 2230 0.1922799 -2213.326 -2213.326 -3380.3723 3380.3723 - 2240 0.071121573 -2213.336 -2213.336 -3381.631 3381.631 - 2250 6.1072974e-05 -2213.3365 -2213.3365 -3383.3667 3383.3667 - 2260 0.0022713211 -2213.3366 -2213.3366 -3384.1055 3384.1055 - 2270 0.0097434326 -2213.3371 -2213.3371 -3383.3925 3383.3925 - 2280 3.7073938e-05 -2213.3373 -2213.3373 -3383.3793 3383.3793 - 2290 0.00081973315 -2213.3373 -2213.3373 -3383.2406 3383.2406 - 2300 7.8596649e-05 -2213.3374 -2213.3374 -3383.3905 3383.3905 -Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3126737 -2213.33736957 -2213.33737068 - Force two-norm initial, final = 0.309961 0.00588412 - Force max component initial, final = 0.0625707 0.000553778 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 100 100 - -Pair time (%) = 0.0914249 (88.1433) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000838041 (0.807961) -Outpt time (%) = 0.000614405 (0.592351) -Other time (%) = 0.0108457 (10.4564) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.3374 -2213.3374 -3383.3911 3383.3911 - 2301 2.2574191e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911 -Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737068 -2213.33737068 -2213.33737068 - Force two-norm initial, final = 0.00588412 0.00588412 - Force max component initial, final = 0.000553778 0.000553778 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188804 (87.5705) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.729846) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252247 (11.6997) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2676 -2213.2676 -3389.2515 3389.2515 - 2160 0.012787566 -2213.2684 -2213.2684 -3389.2272 3389.2272 - 2170 0.10347022 -2213.2739 -2213.2739 -3389.0431 3389.0431 - 2180 0.26466815 -2213.2894 -2213.2894 -3387.1241 3387.1241 - 2190 0.074396939 -2213.3172 -2213.3172 -3385.7379 3385.7379 - 2200 0.045669436 -2213.3263 -2213.3263 -3384.3238 3384.3238 - 2210 0.0045255401 -2213.3321 -2213.3321 -3383.3863 3383.3863 - 2220 0.0018888083 -2213.3331 -2213.3331 -3383.986 3383.986 - 2230 0.019594347 -2213.3342 -2213.3342 -3383.597 3383.597 - 2240 0.0019972565 -2213.3364 -2213.3364 -3383.4174 3383.4174 - 2250 0.0011644011 -2213.3366 -2213.3366 -3383.4621 3383.4621 - 2260 0.0059437752 -2213.3369 -2213.3369 -3383.4213 3383.4213 - 2270 2.345448e-05 -2213.3372 -2213.3372 -3383.4237 3383.4237 - 2280 0.00061898737 -2213.3372 -2213.3372 -3383.4053 3383.4053 - 2286 0.0018761348 -2213.3373 -2213.3373 -3383.3854 3383.3854 -Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26760672 -2213.33727715 -2213.3372954 - Force two-norm initial, final = 0.40424 0.00959202 - Force max component initial, final = 0.0557971 0.000728841 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 136 136 - -Pair time (%) = 0.120157 (89.1843) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111103 (0.824642) -Outpt time (%) = 0.00087738 (0.651219) -Other time (%) = 0.0125835 (9.33986) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2286 0 -2213.3373 -2213.3373 -3383.3982 3383.3982 - 2290 1.3357135e-06 -2213.3373 -2213.3373 -3383.3984 3383.3984 - 2300 2.8195007e-05 -2213.3373 -2213.3373 -3383.4012 3383.4012 - 2310 0.00022713212 -2213.3373 -2213.3373 -3383.406 3383.406 - 2320 0.0013526357 -2213.3373 -2213.3373 -3383.4019 3383.4019 - 2330 7.5667854e-05 -2213.3372 -2213.3372 -3383.4184 3383.4184 - 2340 0.00081398387 -2213.3372 -2213.3372 -3383.4211 3383.4211 - 2350 3.6640169e-06 -2213.3371 -2213.3371 -3383.4302 3383.4302 - 2360 0.00059692309 -2213.337 -2213.337 -3383.4261 3383.4261 - 2370 0.0080812928 -2213.3366 -2213.3366 -3383.4143 3383.4143 - 2380 0.002932482 -2213.3345 -2213.3345 -3383.5201 3383.5201 - 2390 0.037660967 -2213.3344 -2213.3344 -3383.3375 3383.3375 - 2400 0.032707884 -2213.3324 -2213.3324 -3383.5713 3383.5713 - 2410 0.0050099263 -2213.3327 -2213.3327 -3383.8609 3383.8609 - 2420 0.010982837 -2213.3319 -2213.3319 -3383.9898 3383.9898 - 2430 0.0024877105 -2213.332 -2213.332 -3384.028 3384.028 - 2440 0.02312688 -2213.3309 -2213.3309 -3383.9451 3383.9451 - 2450 0.18277639 -2213.3119 -2213.3119 -3383.8304 3383.8304 - 2460 0.019671401 -2213.3188 -2213.3188 -3385.2661 3385.2661 - 2470 0.013079766 -2213.3111 -2213.3111 -3385.6969 3385.6969 - 2480 0.0052743751 -2213.3133 -2213.3133 -3386.044 3386.044 - 2486 0.029413489 -2213.3121 -2213.3121 -3386.0119 3386.0119 -Loop time of 0.19788 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.3372954 -2213.31244894 -2213.31208125 - Force two-norm initial, final = 0.0113195 0.18841 - Force max component initial, final = 0.00101231 0.0149382 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.175001 (88.4381) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0016458 (0.831718) -Outpt time (%) = 0.00140119 (0.708099) -Other time (%) = 0.0198317 (10.0221) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.3246 -2213.3246 -3382.2982 3382.2982 - 2210 0.0056262143 -2213.3249 -2213.3249 -3382.5301 3382.5301 - 2220 0.038561989 -2213.327 -2213.327 -3384.2685 3384.2685 - 2230 0.10392669 -2213.3325 -2213.3325 -3383.2459 3383.2459 - 2240 0.045069421 -2213.3358 -2213.3358 -3382.8919 3382.8919 - 2250 0.0087958211 -2213.3363 -2213.3363 -3382.8793 3382.8793 - 2260 0.00069316525 -2213.3369 -2213.3369 -3382.9609 3382.9609 - 2270 0.0012704912 -2213.3372 -2213.3372 -3383.5325 3383.5325 - 2280 0.00018447662 -2213.3372 -2213.3372 -3383.3884 3383.3884 - 2290 0.0009476207 -2213.3373 -2213.3373 -3383.4286 3383.4286 - 2300 0.0033213269 -2213.3373 -2213.3373 -3383.248 3383.248 - 2310 0.00026659643 -2213.3374 -2213.3374 -3383.412 3383.412 - 2320 3.246168e-05 -2213.3374 -2213.3374 -3383.4008 3383.4008 - 2329 0.00017090688 -2213.3374 -2213.3374 -3383.3934 3383.3934 -Loop time of 0.130171 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32459851 -2213.33737684 -2213.33737825 - Force two-norm initial, final = 0.270476 0.00471248 - Force max component initial, final = 0.0260982 0.00041864 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.114435 (87.9116) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110102 (0.845825) -Outpt time (%) = 0.000831127 (0.63849) -Other time (%) = 0.0138035 (10.6041) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2329 0 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 2330 1.4479341e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 -Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737825 -2213.33737825 -2213.33737825 - Force two-norm initial, final = 0.00471248 0.00471248 - Force max component initial, final = 0.00041864 0.00041864 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00202107 (88.4495) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.699082) -Outpt time (%) = 0 (0) -Other time (%) = 0.000247955 (10.8514) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.3232 -2213.3232 -3386.1307 3386.1307 - 2260 0.014315687 -2213.324 -2213.324 -3385.6591 3385.6591 - 2270 0.072452573 -2213.3279 -2213.3279 -3382.4101 3382.4101 - 2280 0.096531741 -2213.3322 -2213.3322 -3386.641 3386.641 - 2290 0.087694645 -2213.3356 -2213.3356 -3382.4249 3382.4249 - 2300 0.014852204 -2213.3362 -2213.3362 -3383.0975 3383.0975 - 2310 0.0052387353 -2213.3365 -2213.3365 -3383.2482 3383.2482 - 2320 0.010182615 -2213.3369 -2213.3369 -3383.2259 3383.2259 - 2330 0.00012705652 -2213.3372 -2213.3372 -3383.4635 3383.4635 - 2340 0.00071023099 -2213.3372 -2213.3372 -3383.3459 3383.3459 - 2350 0.00032149007 -2213.3372 -2213.3372 -3383.1807 3383.1807 - 2360 4.2784636e-05 -2213.3373 -2213.3373 -3383.405 3383.405 - 2370 0.00037796845 -2213.3374 -2213.3374 -3383.4226 3383.4226 - 2380 0.0001355775 -2213.3374 -2213.3374 -3383.334 3383.334 - 2381 0.00024895216 -2213.3374 -2213.3374 -3383.3858 3383.3858 -Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32316367 -2213.33738474 -2213.33738834 - Force two-norm initial, final = 0.435061 0.00351724 - Force max component initial, final = 0.0495842 0.000262112 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.117797 (88.3957) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00109673 (0.822989) -Outpt time (%) = 0.000886917 (0.665548) -Other time (%) = 0.0134804 (10.1158) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2381 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 - 2382 8.0658909e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 -Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738834 -2213.33738834 -2213.33738834 - Force two-norm initial, final = 0.00351724 0.00351724 - Force max component initial, final = 0.000262112 0.000262112 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185609 (89.2366) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.813847) -Outpt time (%) = 0 (0) -Other time (%) = 0.000206947 (9.94956) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2622 -2213.2622 -3390.6318 3390.6318 - 2210 0.015953916 -2213.2631 -2213.2631 -3390.5775 3390.5775 - 2220 0.13321139 -2213.2702 -2213.2702 -3389.9763 3389.9763 - 2230 0.39211617 -2213.2916 -2213.2916 -3385.6388 3385.6388 - 2240 0.053659551 -2213.3264 -2213.3264 -3383.4774 3383.4774 - 2250 0.02712672 -2213.3286 -2213.3286 -3383.4865 3383.4865 - 2260 0.097540758 -2213.3342 -2213.3342 -3382.6944 3382.6944 - 2270 0.0012900165 -2213.3353 -2213.3353 -3383.4962 3383.4962 - 2280 0.009441237 -2213.3359 -2213.3359 -3383.4775 3383.4775 - 2290 0.0015542643 -2213.3366 -2213.3366 -3383.4589 3383.4589 - 2300 0.00020768622 -2213.3369 -2213.3369 -3383.5181 3383.5181 - 2310 0.00051487559 -2213.337 -2213.337 -3383.4127 3383.4127 - 2320 8.9971488e-05 -2213.337 -2213.337 -3383.4345 3383.4345 - 2330 0.00052580116 -2213.3371 -2213.3371 -3383.4252 3383.4252 - 2340 0.00010103232 -2213.3372 -2213.3372 -3383.5146 3383.5146 - 2342 0.00076391902 -2213.3372 -2213.3372 -3383.4316 3383.4316 -Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2621997 -2213.33723319 -2213.33724675 - Force two-norm initial, final = 0.450866 0.00924409 - Force max component initial, final = 0.0607718 0.000624226 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 142 142 - -Pair time (%) = 0.126289 (90.0719) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118184 (0.842914) -Outpt time (%) = 0.000960827 (0.685282) -Other time (%) = 0.0117774 (8.39989) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2342 0 -2213.3372 -2213.3372 -3383.4369 3383.4369 - 2350 9.6780866e-06 -2213.3372 -2213.3372 -3383.4343 3383.4343 - 2360 0.00010800832 -2213.3372 -2213.3372 -3383.4101 3383.4101 - 2370 0.00079815292 -2213.3372 -2213.3372 -3383.4233 3383.4233 - 2380 0.00069406875 -2213.3369 -2213.3369 -3383.5334 3383.5334 - 2390 0.00052400021 -2213.3369 -2213.3369 -3383.4618 3383.4618 - 2400 0.0047528095 -2213.3366 -2213.3366 -3383.48 3383.48 - 2410 0.0002406837 -2213.3365 -2213.3365 -3383.4932 3383.4932 - 2420 0.0043676332 -2213.3363 -2213.3363 -3383.4713 3383.4713 - 2430 0.059783707 -2213.3323 -2213.3323 -3383.4745 3383.4745 - 2440 0.042863373 -2213.331 -2213.331 -3383.63 3383.63 - 2450 0.20026891 -2213.3153 -2213.3153 -3381.4043 3381.4043 - 2460 0.027345076 -2213.3214 -2213.3214 -3384.4521 3384.4521 - 2470 0.14350009 -2213.3287 -2213.3287 -3382.4644 3382.4644 - 2480 0.016973519 -2213.3356 -2213.3356 -3383.4884 3383.4884 - 2490 0.0020385556 -2213.336 -2213.336 -3383.5655 3383.5655 - 2500 0.0064805254 -2213.3358 -2213.3358 -3383.4861 3383.4861 - 2510 0.00013370696 -2213.3355 -2213.3355 -3383.5532 3383.5532 - 2520 0.0039278802 -2213.3355 -2213.3355 -3383.5501 3383.5501 - 2530 0.022261343 -2213.3335 -2213.3335 -3383.6148 3383.6148 - 2540 0.0047728027 -2213.333 -2213.333 -3383.7666 3383.7666 - 2542 0.0068744955 -2213.3331 -2213.3331 -3383.7646 3383.7646 -Loop time of 0.196105 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33724675 -2213.33306866 -2213.33306838 - Force two-norm initial, final = 0.014739 0.0770415 - Force max component initial, final = 0.00100728 0.00651434 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.176663 (90.0859) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00162578 (0.829034) -Outpt time (%) = 0.00143266 (0.730556) -Other time (%) = 0.0163836 (8.35453) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.3227 -2213.3227 -3386.3184 3386.3184 - 2260 0.017094457 -2213.3237 -2213.3237 -3386.0292 3386.0292 - 2270 0.089142586 -2213.3286 -2213.3286 -3383.9095 3383.9095 - 2280 0.087625923 -2213.3314 -2213.3314 -3385.2329 3385.2329 - 2290 0.11283861 -2213.335 -2213.335 -3382.1942 3382.1942 - 2300 0.014946392 -2213.3358 -2213.3358 -3383.0762 3383.0762 - 2310 0.0016022619 -2213.3364 -2213.3364 -3383.1777 3383.1777 - 2320 0.0029099746 -2213.3371 -2213.3371 -3383.3735 3383.3735 - 2330 0.00036655362 -2213.3371 -2213.3371 -3383.385 3383.385 - 2340 0.0010027922 -2213.3372 -2213.3372 -3383.4082 3383.4082 - 2350 0.0079753891 -2213.3372 -2213.3372 -3383.2324 3383.2324 - 2360 0.00082119339 -2213.3374 -2213.3374 -3383.3931 3383.3931 - 2370 5.6224968e-05 -2213.3374 -2213.3374 -3383.393 3383.393 - 2380 0.00018922205 -2213.3374 -2213.3374 -3383.3903 3383.3903 - 2390 0.00033430037 -2213.3374 -2213.3374 -3383.3663 3383.3663 - 2398 0.00014342882 -2213.3374 -2213.3374 -3383.3954 3383.3954 -Loop time of 0.143041 on 1 procs for 148 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32272121 -2213.33738656 -2213.3373873 - Force two-norm initial, final = 0.474533 0.00215837 - Force max component initial, final = 0.0642964 0.000324592 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 148 148 - -Pair time (%) = 0.13023 (91.044) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121212 (0.847393) -Outpt time (%) = 0.000930786 (0.650712) -Other time (%) = 0.0106678 (7.45786) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2398 0 -2213.3374 -2213.3374 -3383.3964 3383.3964 - 2399 3.037401e-09 -2213.3374 -2213.3374 -3383.3964 3383.3964 -Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373873 -2213.3373873 -2213.3373873 - Force two-norm initial, final = 0.00215837 0.00215837 - Force max component initial, final = 0.000324592 0.000324592 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185394 (88.8686) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.72) -Outpt time (%) = 0 (0) -Other time (%) = 0.000217199 (10.4114) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.3112 -2213.3112 -3388.7247 3388.7247 - 2310 0.013352856 -2213.3119 -2213.3119 -3388.3346 3388.3346 - 2320 0.097513749 -2213.3172 -2213.3172 -3385.5408 3385.5408 - 2330 0.17325116 -2213.3258 -2213.3258 -3386.0766 3386.0766 - 2340 0.086103203 -2213.3324 -2213.3324 -3384.0614 3384.0614 - 2350 0.024440072 -2213.3341 -2213.3341 -3384.6897 3384.6897 - 2360 0.000624337 -2213.3368 -2213.3368 -3384.6263 3384.6263 - 2370 0.0011088582 -2213.3371 -2213.3371 -3383.0259 3383.0259 - 2380 0.0029960442 -2213.3372 -2213.3372 -3382.9497 3382.9497 - 2390 1.6451912e-05 -2213.3372 -2213.3372 -3383.4551 3383.4551 - 2400 0.00032203674 -2213.3373 -2213.3373 -3383.226 3383.226 - 2410 0.0015358489 -2213.3373 -2213.3373 -3383.2877 3383.2877 - 2420 1.3253897e-05 -2213.3373 -2213.3373 -3383.3951 3383.3951 - 2430 0.00013308092 -2213.3374 -2213.3374 -3383.3817 3383.3817 - 2438 0.00051308931 -2213.3374 -2213.3374 -3383.3774 3383.3774 -Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31115729 -2213.33737718 -2213.33738184 - Force two-norm initial, final = 0.414533 0.00349266 - Force max component initial, final = 0.0572001 0.000240964 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.1221 (91.423) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0011425 (0.855455) -Outpt time (%) = 0.000879526 (0.65855) -Other time (%) = 0.00943303 (7.06303) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2438 0 -2213.3374 -2213.3374 -3383.381 3383.381 - 2439 7.9535617e-09 -2213.3374 -2213.3374 -3383.381 3383.381 -Loop time of 0.00205779 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738184 -2213.33738184 -2213.33738184 - Force two-norm initial, final = 0.00349266 0.00349266 - Force max component initial, final = 0.000240964 0.000240964 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (89.8969) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.718341) -Outpt time (%) = 0 (0) -Other time (%) = 0.000193119 (9.38478) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2972 -2213.2972 -3390.057 3390.057 - 2260 0.012140032 -2213.2979 -2213.2979 -3389.9634 3389.9634 - 2270 0.09514099 -2213.303 -2213.303 -3388.676 3388.676 - 2280 0.28856038 -2213.3185 -2213.3185 -3382.2095 3382.2095 - 2290 0.051264396 -2213.3331 -2213.3331 -3383.0886 3383.0886 - 2300 0.015528944 -2213.3338 -2213.3338 -3383.2233 3383.2233 - 2310 0.00056162092 -2213.3359 -2213.3359 -3383.3211 3383.3211 - 2320 0.0016055529 -2213.3363 -2213.3363 -3383.3755 3383.3755 - 2330 0.0080920904 -2213.3367 -2213.3367 -3383.3001 3383.3001 - 2340 0.0018843787 -2213.3368 -2213.3368 -3383.42 3383.42 - 2350 0.00072336922 -2213.337 -2213.337 -3383.3981 3383.3981 - 2360 0.00013144678 -2213.3372 -2213.3372 -3383.342 3383.342 - 2370 6.9584721e-05 -2213.3372 -2213.3372 -3383.3998 3383.3998 - 2380 0.00073747144 -2213.3372 -2213.3372 -3383.3849 3383.3849 - 2389 0.0022308561 -2213.3374 -2213.3374 -3383.3872 3383.3872 -Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29720275 -2213.33733872 -2213.33735458 - Force two-norm initial, final = 0.394746 0.0078449 - Force max component initial, final = 0.0477872 0.000555074 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122493 (91.5539) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116658 (0.87193) -Outpt time (%) = 0.000859022 (0.642053) -Other time (%) = 0.00927472 (6.93214) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2389 0 -2213.3374 -2213.3374 -3383.4025 3383.4025 - 2390 4.0125747e-08 -2213.3374 -2213.3374 -3383.4025 3383.4025 -Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735458 -2213.33735458 -2213.33735458 - Force two-norm initial, final = 0.0078449 0.0078449 - Force max component initial, final = 0.000555074 0.000555074 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198984 (90.6977) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.771571) -Outpt time (%) = 0 (0) -Other time (%) = 0.000187159 (8.53075) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.3262 -2213.3262 -3388.5422 3388.5422 - 2310 0.010076138 -2213.3268 -2213.3268 -3388.0745 3388.0745 - 2320 0.052057368 -2213.3296 -2213.3296 -3384.4622 3384.4622 - 2330 0.079834811 -2213.3329 -2213.3329 -3385.3655 3385.3655 - 2340 0.12731886 -2213.3357 -2213.3357 -3383.439 3383.439 - 2350 8.9247437e-05 -2213.3366 -2213.3366 -3383.4956 3383.4956 - 2360 0.0034168914 -2213.3368 -2213.3368 -3382.731 3382.731 - 2370 0.012475921 -2213.3373 -2213.3373 -3383.2562 3383.2562 - 2380 0.00092646035 -2213.3373 -2213.3373 -3383.2539 3383.2539 - 2390 7.1396928e-07 -2213.3374 -2213.3374 -3383.4183 3383.4183 - 2400 6.8389531e-05 -2213.3374 -2213.3374 -3383.4796 3383.4796 - 2409 0.00020280657 -2213.3374 -2213.3374 -3383.4072 3383.4072 -Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3261892 -2213.3373836 -2213.33738458 - Force two-norm initial, final = 0.36424 0.00307403 - Force max component initial, final = 0.0427802 0.000263084 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0963602 (91.0226) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000890732 (0.841392) -Outpt time (%) = 0.000663042 (0.626315) -Other time (%) = 0.00795007 (7.5097) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2409 0 -2213.3374 -2213.3374 -3383.4086 3383.4086 - 2410 6.1611765e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086 -Loop time of 0.00221014 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738458 -2213.33738458 -2213.33738458 - Force two-norm initial, final = 0.00307403 0.00307403 - Force max component initial, final = 0.000263084 0.000263084 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00199008 (90.0431) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.776699) -Outpt time (%) = 0 (0) -Other time (%) = 0.000202894 (9.18015) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.3217 -2213.3217 -3387.0495 3387.0495 - 2360 0.0082433664 -2213.3222 -2213.3222 -3386.9198 3386.9198 - 2370 0.054484809 -2213.3252 -2213.3252 -3385.7355 3385.7355 - 2380 0.10472742 -2213.33 -2213.33 -3383.4323 3383.4323 - 2390 0.034481822 -2213.3334 -2213.3334 -3380.9345 3380.9345 - 2400 0.015778007 -2213.3365 -2213.3365 -3383.1399 3383.1399 - 2410 0.0032576566 -2213.3367 -2213.3367 -3382.9273 3382.9273 - 2420 0.0088534732 -2213.337 -2213.337 -3383.4952 3383.4952 - 2430 2.6162297e-05 -2213.3373 -2213.3373 -3383.7701 3383.7701 - 2440 6.5443717e-06 -2213.3373 -2213.3373 -3383.3665 3383.3665 - 2450 0.00014787732 -2213.3373 -2213.3373 -3383.4088 3383.4088 - 2460 0.0007300908 -2213.3374 -2213.3374 -3383.3734 3383.3734 -Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3217006 -2213.33735271 -2213.33735747 - Force two-norm initial, final = 0.326792 0.00602503 - Force max component initial, final = 0.0748927 0.000524997 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 110 110 - -Pair time (%) = 0.0977612 (91.1968) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00092411 (0.862059) -Outpt time (%) = 0.00066638 (0.621635) -Other time (%) = 0.00784636 (7.3195) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2460 0 -2213.3374 -2213.3374 -3383.3784 3383.3784 - 2461 2.3668304e-08 -2213.3374 -2213.3374 -3383.3784 3383.3784 -Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735747 -2213.33735747 -2213.33735747 - Force two-norm initial, final = 0.00602503 0.00602503 - Force max component initial, final = 0.000524997 0.000524997 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (89.9965) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.834589) -Outpt time (%) = 0 (0) -Other time (%) = 0.000188589 (9.16889) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.317 -2213.317 -3387.4415 3387.4415 - 2310 0.011707248 -2213.3177 -2213.3177 -3387.2899 3387.2899 - 2320 0.055840245 -2213.3207 -2213.3207 -3385.89 3385.89 - 2330 0.074583905 -2213.3243 -2213.3243 -3383.9377 3383.9377 - 2340 0.00026320544 -2213.3286 -2213.3286 -3384.823 3384.823 - 2350 0.027951687 -2213.3297 -2213.3297 -3384.3038 3384.3038 - 2360 0.12026711 -2213.3346 -2213.3346 -3383.1559 3383.1559 - 2370 0.017625009 -2213.3357 -2213.3357 -3383.6634 3383.6634 - 2380 0.0049249503 -2213.3362 -2213.3362 -3383.8498 3383.8498 - 2390 0.00084811223 -2213.337 -2213.337 -3383.5073 3383.5073 - 2400 0.00026221293 -2213.3371 -2213.3371 -3383.4172 3383.4172 - 2410 0.0018792465 -2213.3372 -2213.3372 -3383.4209 3383.4209 - 2420 7.8988476e-06 -2213.3373 -2213.3373 -3383.4491 3383.4491 - 2425 0.00020104765 -2213.3373 -2213.3373 -3383.386 3383.386 -Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31698788 -2213.33732308 -2213.3373246 - Force two-norm initial, final = 0.394127 0.00996228 - Force max component initial, final = 0.0413107 0.000746793 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.110167 (91.5092) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103188 (0.857118) -Outpt time (%) = 0.00079751 (0.662444) -Other time (%) = 0.00839257 (6.97121) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2425 0 -2213.3373 -2213.3373 -3383.3874 3383.3874 - 2426 6.3407615e-08 -2213.3373 -2213.3373 -3383.3874 3383.3874 -Loop time of 0.00207186 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373246 -2213.3373246 -2213.3373246 - Force two-norm initial, final = 0.00986158 0.00986158 - Force max component initial, final = 0.000927887 0.000927887 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (89.3441) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.759494) -Outpt time (%) = 0 (0) -Other time (%) = 0.00020504 (9.89643) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.3187 -2213.3187 -3389.1399 3389.1399 - 2360 0.0092128323 -2213.3192 -2213.3192 -3388.8647 3388.8647 - 2370 0.062130073 -2213.3226 -2213.3226 -3386.3827 3386.3827 - 2380 0.15498301 -2213.3306 -2213.3306 -3383.8216 3383.8216 - 2390 0.043811441 -2213.3358 -2213.3358 -3382.4464 3382.4464 - 2400 0.0075929156 -2213.3362 -2213.3362 -3382.9261 3382.9261 - 2410 0.00056512159 -2213.3369 -2213.3369 -3383.4225 3383.4225 - 2420 0.0010533813 -2213.3371 -2213.3371 -3383.4267 3383.4267 - 2430 0.00016356395 -2213.3372 -2213.3372 -3383.4183 3383.4183 - 2440 0.00090449786 -2213.3372 -2213.3372 -3383.3805 3383.3805 - 2450 0.0036774493 -2213.3373 -2213.3373 -3383.3944 3383.3944 - 2460 0.00025243484 -2213.3374 -2213.3374 -3383.4074 3383.4074 - 2470 2.5185959e-05 -2213.3374 -2213.3374 -3383.4067 3383.4067 - 2478 9.9899669e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 -Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31870587 -2213.33737417 -2213.33737529 - Force two-norm initial, final = 0.34598 0.00491573 - Force max component initial, final = 0.0441685 0.00045042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.113815 (90.8528) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105596 (0.842916) -Outpt time (%) = 0.000806332 (0.643653) -Other time (%) = 0.00959682 (7.66066) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2478 0 -2213.3374 -2213.3374 -3383.4001 3383.4001 - 2479 1.5755257e-08 -2213.3374 -2213.3374 -3383.4001 3383.4001 -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 = - -2213.33737529 -2213.33737529 -2213.33737529 - Force two-norm initial, final = 0.00491573 0.00491573 - Force max component initial, final = 0.00045042 0.00045042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185513 (85.9209) -Neigh time (%) = 0 (0) -Comm time (%) = 1.97887e-05 (0.916519) -Outpt time (%) = 0 (0) -Other time (%) = 0.000284195 (13.1625) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.3173 -2213.3173 -3388.0169 3388.0169 - 2410 0.0072406022 -2213.3177 -2213.3177 -3387.8878 3387.8878 - 2420 0.051191207 -2213.3205 -2213.3205 -3386.5552 3386.5552 - 2430 0.14038813 -2213.3279 -2213.3279 -3382.9692 3382.9692 - 2440 0.041357208 -2213.3351 -2213.3351 -3382.537 3382.537 - 2450 0.010649753 -2213.3356 -2213.3356 -3383.3684 3383.3684 - 2460 0.00041550717 -2213.3368 -2213.3368 -3383.8451 3383.8451 - 2470 0.0008240386 -2213.337 -2213.337 -3383.3075 3383.3075 - 2480 0.00015462364 -2213.3371 -2213.3371 -3383.4617 3383.4617 - 2490 0.0010700424 -2213.3371 -2213.3371 -3383.3386 3383.3386 - 2500 0.0046202337 -2213.3373 -2213.3373 -3383.5775 3383.5775 - 2510 0.0001531599 -2213.3374 -2213.3374 -3383.4073 3383.4073 - 2520 3.5972584e-05 -2213.3374 -2213.3374 -3383.4193 3383.4193 - 2530 0.00026958727 -2213.3374 -2213.3374 -3383.4116 3383.4116 - 2533 0.00036491305 -2213.3374 -2213.3374 -3383.4021 3383.4021 -Loop time of 0.134635 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31729211 -2213.3373712 -2213.33737422 - Force two-norm initial, final = 0.305966 0.00449584 - Force max component initial, final = 0.0386334 0.000329579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.119325 (88.6285) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111794 (0.830352) -Outpt time (%) = 0.000966549 (0.717903) -Other time (%) = 0.0132256 (9.82327) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2533 0 -2213.3374 -2213.3374 -3383.4046 3383.4046 - 2534 1.3178618e-08 -2213.3374 -2213.3374 -3383.4046 3383.4046 -Loop time of 0.00217414 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737422 -2213.33737422 -2213.33737422 - Force two-norm initial, final = 0.00449584 0.00449584 - Force max component initial, final = 0.000329579 0.000329579 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185418 (85.2835) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.690865) -Outpt time (%) = 0 (0) -Other time (%) = 0.000304937 (14.0257) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.3226 -2213.3226 -3382.5774 3382.5774 - 2360 0.009719941 -2213.3231 -2213.3231 -3382.6715 3382.6715 - 2370 0.049165036 -2213.3258 -2213.3258 -3383.5297 3383.5297 - 2380 0.089273742 -2213.3301 -2213.3301 -3383.8323 3383.8323 - 2390 0.00017314701 -2213.3334 -2213.3334 -3384.0887 3384.0887 - 2400 0.011267229 -2213.334 -2213.334 -3383.8091 3383.8091 - 2410 0.0018907772 -2213.3349 -2213.3349 -3383.5199 3383.5199 - 2420 0.017941733 -2213.3357 -2213.3357 -3383.503 3383.503 - 2430 0.0024520005 -2213.3366 -2213.3366 -3383.5403 3383.5403 - 2440 0.00069798543 -2213.3369 -2213.3369 -3383.4287 3383.4287 - 2450 0.00037056161 -2213.337 -2213.337 -3383.4369 3383.4369 - 2460 0.0025396404 -2213.3371 -2213.3371 -3383.4289 3383.4289 - 2470 0.00020703017 -2213.3373 -2213.3373 -3383.3749 3383.3749 - 2480 0.00024077675 -2213.3373 -2213.3373 -3383.3868 3383.3868 - 2483 0.00043238753 -2213.3373 -2213.3373 -3383.3887 3383.3887 -Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32257223 -2213.33733171 -2213.33733642 - Force two-norm initial, final = 0.358921 0.00980501 - Force max component initial, final = 0.0317388 0.000573209 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.117259 (89.16) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00107956 (0.820864) -Outpt time (%) = 0.000862122 (0.655531) -Other time (%) = 0.0123146 (9.36361) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2483 0 -2213.3373 -2213.3373 -3383.3917 3383.3917 - 2484 5.0220089e-08 -2213.3373 -2213.3373 -3383.3917 3383.3917 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733642 -2213.33733642 -2213.33733642 - Force two-norm initial, final = 0.00877636 0.00877636 - Force max component initial, final = 0.000656891 0.000656891 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.3201) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.809353) -Outpt time (%) = 0 (0) -Other time (%) = 0.00025177 (11.8705) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.3232 -2213.3232 -3385.5242 3385.5242 - 2410 0.0087268536 -2213.3237 -2213.3237 -3385.3463 3385.3463 - 2420 0.039002987 -2213.3259 -2213.3259 -3383.9946 3383.9946 - 2430 0.060841501 -2213.3289 -2213.3289 -3384.7024 3384.7024 - 2440 0.00023984027 -2213.3319 -2213.3319 -3384.3107 3384.3107 - 2450 0.013807839 -2213.3328 -2213.3328 -3383.4838 3383.4838 - 2460 0.061400982 -2213.3356 -2213.3356 -3383.0042 3383.0042 - 2470 0.0099482258 -2213.3361 -2213.3361 -3383.5108 3383.5108 - 2480 0.002558855 -2213.3363 -2213.3363 -3383.5424 3383.5424 - 2490 0.0016121837 -2213.3369 -2213.3369 -3383.5104 3383.5104 - 2500 0.00033549727 -2213.337 -2213.337 -3383.4246 3383.4246 - 2510 0.0030077883 -2213.3372 -2213.3372 -3383.3912 3383.3912 - 2520 8.9752472e-06 -2213.3373 -2213.3373 -3383.408 3383.408 - 2530 0.00013496535 -2213.3374 -2213.3374 -3383.3916 3383.3916 - 2531 0.00017974777 -2213.3374 -2213.3374 -3383.3948 3383.3948 -Loop time of 0.129196 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3232189 -2213.33735676 -2213.33735918 - Force two-norm initial, final = 0.341134 0.00609395 - Force max component initial, final = 0.0310607 0.00043826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.115891 (89.7014) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00107956 (0.835599) -Outpt time (%) = 0.000867844 (0.671727) -Other time (%) = 0.011358 (8.79132) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2531 0 -2213.3374 -2213.3374 -3383.3961 3383.3961 - 2532 2.4212858e-08 -2213.3374 -2213.3374 -3383.3961 3383.3961 -Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735918 -2213.33735918 -2213.33735918 - Force two-norm initial, final = 0.00609395 0.00609395 - Force max component initial, final = 0.00043826 0.00043826 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (88.2727) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.795455) -Outpt time (%) = 0 (0) -Other time (%) = 0.000229359 (10.9318) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.3302 -2213.3302 -3385.3074 3385.3074 - 2460 0.0072932101 -2213.3306 -2213.3306 -3384.9905 3384.9905 - 2470 0.032087284 -2213.3323 -2213.3323 -3382.6918 3382.6918 - 2480 0.040244962 -2213.334 -2213.334 -3385.822 3385.822 - 2490 0.00010218073 -2213.3356 -2213.3356 -3384.3006 3384.3006 - 2500 0.004758092 -2213.3359 -2213.3359 -3383.2826 3383.2826 - 2510 0.00099642161 -2213.3364 -2213.3364 -3383.5768 3383.5768 - 2520 0.0059626352 -2213.3367 -2213.3367 -3383.5974 3383.5974 - 2530 7.2702119e-06 -2213.337 -2213.337 -3383.5076 3383.5076 - 2540 0.00064272944 -2213.3371 -2213.3371 -3383.4108 3383.4108 - 2550 0.0035881258 -2213.3373 -2213.3373 -3383.2738 3383.2738 - 2560 3.6583195e-05 -2213.3374 -2213.3374 -3383.3932 3383.3932 - 2562 6.4095841e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005 -Loop time of 0.111821 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3301757 -2213.33735196 -2213.33735263 - Force two-norm initial, final = 0.311697 0.0065772 - Force max component initial, final = 0.0264199 0.000376307 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.0996451 (89.1113) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000926256 (0.828339) -Outpt time (%) = 0.00074625 (0.667362) -Other time (%) = 0.0105033 (9.39296) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2562 0 -2213.3374 -2213.3374 -3383.4009 3383.4009 - 2563 2.820533e-08 -2213.3374 -2213.3374 -3383.4009 3383.4009 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735263 -2213.33735263 -2213.33735263 - Force two-norm initial, final = 0.0065772 0.0065772 - Force max component initial, final = 0.000376307 0.000376307 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (87.2302) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.708183) -Outpt time (%) = 0 (0) -Other time (%) = 0.000255823 (12.0616) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2212.7714 -2212.7714 -3607.3435 3607.3435 - 2410 0.084262747 -2212.7764 -2212.7764 -3604.4568 3604.4568 - 2420 0.41220785 -2212.7984 -2212.7984 -3578.1653 3578.1653 - 2430 0.36017034 -2212.8079 -2212.8079 -3559.2908 3559.2908 - 2440 0.00056153301 -2212.8192 -2212.8192 -3545.7241 3545.7241 - 2450 0.033850551 -2212.8213 -2212.8213 -3543.7782 3543.7782 - 2460 0.0005692425 -2212.8246 -2212.8246 -3548.7282 3548.7282 - 2470 0.021320959 -2212.8257 -2212.8257 -3543.8305 3543.8305 - 2480 0.0048649649 -2212.826 -2212.826 -3544.5852 3544.5852 - 2490 0.0041972963 -2212.8267 -2212.8267 -3541.812 3541.812 - 2500 0.00077028452 -2212.8268 -2212.8268 -3541.9967 3541.9967 - 2510 0.0047904231 -2212.8271 -2212.8271 -3540.7084 3540.7084 - 2520 2.0346934e-05 -2212.8272 -2212.8272 -3539.9036 3539.9036 - 2523 6.7912935e-05 -2212.8272 -2212.8272 -3539.8793 3539.8793 -Loop time of 0.124336 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.77141387 -2212.82722717 -2212.82722809 - Force two-norm initial, final = 1.05449 0.00894312 - Force max component initial, final = 0.227909 0.000873921 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.112151 (90.1997) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103092 (0.829142) -Outpt time (%) = 0.000798702 (0.642374) -Other time (%) = 0.0103557 (8.32881) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2523 0 -2212.8272 -2212.8272 -3539.8798 3539.8798 - 2524 5.2404299e-08 -2212.8272 -2212.8272 -3539.8798 3539.8798 -Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.82722809 -2212.82722809 -2212.82722809 - Force two-norm initial, final = 0.00896518 0.00896518 - Force max component initial, final = 0.000960566 0.000960566 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192714 (89.01) -Neigh time (%) = 0 (0) -Comm time (%) = 1.54972e-05 (0.71578) -Outpt time (%) = 0 (0) -Other time (%) = 0.000222445 (10.2742) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.3114 -2213.3114 -3378.6899 3378.6899 - 2460 0.013544707 -2213.3122 -2213.3122 -3379.7206 3379.7206 - 2470 0.081953148 -2213.3165 -2213.3165 -3387.0417 3387.0417 - 2480 0.14023694 -2213.324 -2213.324 -3379.141 3379.141 - 2490 0.059226915 -2213.3321 -2213.3321 -3383.1609 3383.1609 - 2500 0.024797462 -2213.3328 -2213.3328 -3383.6664 3383.6664 - 2510 0.0057689507 -2213.3345 -2213.3345 -3383.6455 3383.6455 - 2520 0.0027943544 -2213.3349 -2213.3349 -3383.6552 3383.6552 - 2530 0.018298919 -2213.3357 -2213.3357 -3383.4479 3383.4479 - 2540 0.0049613095 -2213.337 -2213.337 -3383.5463 3383.5463 - 2550 0.0011013914 -2213.337 -2213.337 -3383.5818 3383.5818 - 2560 0.0038269052 -2213.3372 -2213.3372 -3383.2925 3383.2925 - 2570 8.5334393e-05 -2213.3373 -2213.3373 -3383.2879 3383.2879 - 2580 1.5896643e-05 -2213.3373 -2213.3373 -3383.4424 3383.4424 - 2590 0.00018812523 -2213.3373 -2213.3373 -3383.369 3383.369 - 2600 0.0010159958 -2213.3373 -2213.3373 -3383.3259 3383.3259 - 2610 1.9002247e-05 -2213.3374 -2213.3374 -3383.359 3383.359 - 2612 4.3788214e-05 -2213.3374 -2213.3374 -3383.3794 3383.3794 -Loop time of 0.161646 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31138736 -2213.33737611 -2213.33737671 - Force two-norm initial, final = 0.421133 0.00648118 - Force max component initial, final = 0.0387149 0.00049571 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.14439 (89.3249) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00133681 (0.827001) -Outpt time (%) = 0.00108886 (0.673607) -Other time (%) = 0.0148301 (9.17444) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2612 0 -2213.3374 -2213.3374 -3383.3797 3383.3797 - 2613 2.7387774e-08 -2213.3374 -2213.3374 -3383.3797 3383.3797 -Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737671 -2213.33737671 -2213.33737671 - Force two-norm initial, final = 0.00648118 0.00648118 - Force max component initial, final = 0.00049571 0.00049571 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188112 (85.4636) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.671577) -Outpt time (%) = 0 (0) -Other time (%) = 0.000305176 (13.8648) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.3254 -2213.3254 -3382.3816 3382.3816 - 2510 0.0080409187 -2213.3259 -2213.3259 -3382.6255 3382.6255 - 2520 0.056163255 -2213.3289 -2213.3289 -3384.2621 3384.2621 - 2530 0.078740185 -2213.3328 -2213.3328 -3381.129 3381.129 - 2540 0.044006579 -2213.3358 -2213.3358 -3383.8954 3383.8954 - 2550 0.010693768 -2213.3362 -2213.3362 -3383.5384 3383.5384 - 2560 0.0058184453 -2213.3368 -2213.3368 -3383.4288 3383.4288 - 2570 0.00037581193 -2213.337 -2213.337 -3383.4169 3383.4169 - 2580 0.0030932155 -2213.3371 -2213.3371 -3383.5076 3383.5076 - 2590 0.00023431087 -2213.3373 -2213.3373 -3383.3482 3383.3482 - 2600 0.00011903232 -2213.3374 -2213.3374 -3383.386 3383.386 - 2610 0.00049033108 -2213.3374 -2213.3374 -3383.4099 3383.4099 - 2613 2.0889317e-05 -2213.3374 -2213.3374 -3383.4118 3383.4118 -Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32539595 -2213.33737463 -2213.33737515 - Force two-norm initial, final = 0.322769 0.0064337 - Force max component initial, final = 0.0460983 0.000547067 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.0998275 (88.9982) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000920057 (0.820249) -Outpt time (%) = 0.000734806 (0.655094) -Other time (%) = 0.0106857 (9.52649) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2613 0 -2213.3374 -2213.3374 -3383.412 3383.412 - 2614 2.6987999e-08 -2213.3374 -2213.3374 -3383.412 3383.412 -Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737515 -2213.33737515 -2213.33737515 - Force two-norm initial, final = 0.0064337 0.0064337 - Force max component initial, final = 0.000547067 0.000547067 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185227 (87.4493) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.742909) -Outpt time (%) = 0 (0) -Other time (%) = 0.000250101 (11.8077) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.3069 -2213.3069 -3386.2021 3386.2021 - 2560 0.0097273875 -2213.3074 -2213.3074 -3386.2054 3386.2054 - 2570 0.071362213 -2213.3113 -2213.3113 -3386.0836 3386.0836 - 2580 0.15578709 -2213.3201 -2213.3201 -3383.8496 3383.8496 - 2590 0.066694098 -2213.3306 -2213.3306 -3382.9525 3382.9525 - 2600 0.033824544 -2213.3321 -2213.3321 -3383.7134 3383.7134 - 2610 0.0024164234 -2213.3355 -2213.3355 -3384.3327 3384.3327 - 2620 0.0049394094 -2213.3366 -2213.3366 -3383.4753 3383.4753 - 2630 0.00079077426 -2213.3367 -2213.3367 -3383.665 3383.665 - 2640 0.0035651792 -2213.3369 -2213.3369 -3383.4246 3383.4246 - 2650 0.0013018622 -2213.3372 -2213.3372 -3383.3198 3383.3198 - 2660 0.00029799816 -2213.3372 -2213.3372 -3383.4162 3383.4162 - 2670 0.0010259437 -2213.3373 -2213.3373 -3383.4564 3383.4564 - 2680 1.2180608e-05 -2213.3373 -2213.3373 -3383.4266 3383.4266 - 2690 0.00015983225 -2213.3373 -2213.3373 -3383.3777 3383.3777 - 2700 1.2046214e-05 -2213.3374 -2213.3374 -3383.3908 3383.3908 - 2702 3.9564443e-05 -2213.3374 -2213.3374 -3383.3956 3383.3956 -Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30686785 -2213.33736114 -2213.33736181 - Force two-norm initial, final = 0.354406 0.00583972 - Force max component initial, final = 0.0722103 0.000416236 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.134596 (89.4818) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127363 (0.846734) -Outpt time (%) = 0.0010016 (0.665879) -Other time (%) = 0.013546 (9.00562) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2702 0 -2213.3374 -2213.3374 -3383.3959 3383.3959 - 2703 2.2234748e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959 -Loop time of 0.002105 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736181 -2213.33736181 -2213.33736181 - Force two-norm initial, final = 0.00583972 0.00583972 - Force max component initial, final = 0.000416236 0.000416236 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (87.9375) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.815494) -Outpt time (%) = 0 (0) -Other time (%) = 0.00023675 (11.247) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.3201 -2213.3201 -3380.6613 3380.6613 - 2610 0.015072852 -2213.321 -2213.321 -3381.2867 3381.2867 - 2620 0.091672351 -2213.3259 -2213.3259 -3385.5434 3385.5434 - 2630 0.09906693 -2213.3303 -2213.3303 -3378.2827 3378.2827 - 2640 0.00020661816 -2213.3339 -2213.3339 -3381.8751 3381.8751 - 2650 0.011246228 -2213.3346 -2213.3346 -3384.2875 3384.2875 - 2660 0.0022145471 -2213.3355 -2213.3355 -3383.1855 3383.1855 - 2670 0.011875188 -2213.3361 -2213.3361 -3383.1323 3383.1323 - 2680 1.3895116e-05 -2213.3367 -2213.3367 -3383.4389 3383.4389 - 2690 0.0012620338 -2213.3368 -2213.3368 -3383.4206 3383.4206 - 2700 0.0064606637 -2213.3372 -2213.3372 -3383.3373 3383.3373 - 2710 5.4232876e-05 -2213.3373 -2213.3373 -3383.4019 3383.4019 - 2720 0.00039567207 -2213.3373 -2213.3373 -3383.4073 3383.4073 - 2728 6.2409572e-05 -2213.3374 -2213.3374 -3383.4018 3383.4018 -Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32012973 -2213.33736163 -2213.3373625 - Force two-norm initial, final = 0.444047 0.00568363 - Force max component initial, final = 0.075512 0.000364974 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.113297 (89.0115) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00106573 (0.837287) -Outpt time (%) = 0.000792742 (0.622814) -Other time (%) = 0.0121281 (9.5284) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2728 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 - 2729 2.1062009e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 -Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373625 -2213.3373625 -2213.3373625 - Force two-norm initial, final = 0.00568363 0.00568363 - Force max component initial, final = 0.000364974 0.000364974 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.3594) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.753486) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252008 (11.8871) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.2701 -2213.2701 -3383.592 3383.592 - 2510 0.02038842 -2213.2713 -2213.2713 -3384.4778 3384.4778 - 2520 0.12787601 -2213.278 -2213.278 -3390.4847 3390.4847 - 2530 0.37276031 -2213.2982 -2213.2982 -3381.4506 3381.4506 - 2540 0.13656009 -2213.3275 -2213.3275 -3383.3667 3383.3667 - 2550 0.00011934292 -2213.3287 -2213.3287 -3383.6225 3383.6225 - 2560 0.018289732 -2213.3294 -2213.3294 -3383.9235 3383.9235 - 2570 0.10652052 -2213.3331 -2213.3331 -3382.1599 3382.1599 - 2580 3.5946812e-05 -2213.336 -2213.336 -3383.1656 3383.1656 - 2590 0.004784334 -2213.3363 -2213.3363 -3383.2481 3383.2481 - 2600 0.00020909653 -2213.3371 -2213.3371 -3383.5401 3383.5401 - 2610 0.00031569118 -2213.3372 -2213.3372 -3383.4389 3383.4389 - 2620 0.0018462591 -2213.3373 -2213.3373 -3383.3656 3383.3656 - 2630 5.8091847e-06 -2213.3373 -2213.3373 -3383.405 3383.405 - 2640 0.00020601683 -2213.3373 -2213.3373 -3383.3884 3383.3884 - 2643 0.00036386144 -2213.3373 -2213.3373 -3383.3965 3383.3965 -Loop time of 0.141368 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27005608 -2213.33733829 -2213.33734215 - Force two-norm initial, final = 0.516432 0.0089224 - Force max component initial, final = 0.0654487 0.000737682 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.126112 (89.2084) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116992 (0.827571) -Outpt time (%) = 0.000937462 (0.663136) -Other time (%) = 0.0131485 (9.30094) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2643 0 -2213.3373 -2213.3373 -3383.399 3383.399 - 2644 5.1905402e-08 -2213.3373 -2213.3373 -3383.399 3383.399 -Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734215 -2213.33734215 -2213.33734215 - Force two-norm initial, final = 0.0089224 0.0089224 - Force max component initial, final = 0.000737682 0.000737682 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (87.6892) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.768014) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243664 (11.5428) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2772 -2213.2772 -3385.0665 3385.0665 - 2560 0.012505073 -2213.2779 -2213.2779 -3385.8731 3385.8731 - 2570 0.047073085 -2213.281 -2213.281 -3391.3455 3391.3455 - 2580 0.27048496 -2213.2937 -2213.2937 -3382.0993 3382.0993 - 2590 0.057443593 -2213.3263 -2213.3263 -3384.1613 3384.1613 - 2600 8.9541594e-05 -2213.3276 -2213.3276 -3383.3851 3383.3851 - 2610 0.012060539 -2213.3283 -2213.3283 -3383.9625 3383.9625 - 2620 0.072945843 -2213.3325 -2213.3325 -3382.7943 3382.7943 - 2630 2.3096057e-05 -2213.3365 -2213.3365 -3383.5693 3383.5693 - 2640 0.0025232363 -2213.3366 -2213.3366 -3383.5259 3383.5259 - 2650 0.010777014 -2213.3373 -2213.3373 -3383.2434 3383.2434 - 2660 0.0018682228 -2213.3373 -2213.3373 -3383.3558 3383.3558 - 2666 9.7869436e-06 -2213.3373 -2213.3373 -3383.366 3383.366 -Loop time of 0.115468 on 1 procs for 116 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27716603 -2213.33734653 -2213.33734673 - Force two-norm initial, final = 0.408845 0.00924446 - Force max component initial, final = 0.0489707 0.000927521 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 116 116 - -Pair time (%) = 0.102834 (89.0588) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000957251 (0.829018) -Outpt time (%) = 0.000741243 (0.641947) -Other time (%) = 0.0109351 (9.47021) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2666 0 -2213.3373 -2213.3373 -3383.3661 3383.3661 - 2667 5.9360719e-08 -2213.3373 -2213.3373 -3383.3661 3383.3661 -Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734673 -2213.33734673 -2213.33734673 - Force two-norm initial, final = 0.00954169 0.00954169 - Force max component initial, final = 0.000841911 0.000841911 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185823 (87.4061) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.740159) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252008 (11.8538) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2775 -2213.2775 -3385.1912 3385.1912 - 2610 0.014520401 -2213.2783 -2213.2783 -3385.955 3385.955 - 2620 0.052237405 -2213.2817 -2213.2817 -3391.1052 3391.1052 - 2630 0.26861925 -2213.2944 -2213.2944 -3382.3152 3382.3152 - 2640 0.054814095 -2213.3263 -2213.3263 -3383.7034 3383.7034 - 2650 0.025492199 -2213.3278 -2213.3278 -3383.7105 3383.7105 - 2660 0.11530092 -2213.3348 -2213.3348 -3382.2734 3382.2734 - 2670 0.011667709 -2213.3366 -2213.3366 -3383.165 3383.165 - 2680 0.00029433164 -2213.3369 -2213.3369 -3383.496 3383.496 - 2690 0.0026229341 -2213.337 -2213.337 -3383.5158 3383.5158 - 2700 0.00018423721 -2213.3373 -2213.3373 -3383.314 3383.314 - 2709 0.00029776794 -2213.3374 -2213.3374 -3383.3414 3383.3414 -Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2774697 -2213.33735143 -2213.33735364 - Force two-norm initial, final = 0.440986 0.00882786 - Force max component initial, final = 0.0471765 0.00143113 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0972703 (89.1431) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000920057 (0.843184) -Outpt time (%) = 0.000689745 (0.632115) -Other time (%) = 0.010237 (9.38165) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2709 0 -2213.3374 -2213.3374 -3383.3435 3383.3435 - 2710 5.8062864e-08 -2213.3374 -2213.3374 -3383.3435 3383.3435 -Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735364 -2213.33735364 -2213.33735364 - Force two-norm initial, final = 0.0094368 0.0094368 - Force max component initial, final = 0.00112659 0.00112659 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198698 (88.1532) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.751005) -Outpt time (%) = 0 (0) -Other time (%) = 0.000250101 (11.0958) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2849 -2213.2849 -3387.6879 3387.6879 - 2560 0.013359465 -2213.2857 -2213.2857 -3387.7302 3387.7302 - 2570 0.092378209 -2213.2908 -2213.2908 -3387.8654 3387.8654 - 2580 0.19205631 -2213.3023 -2213.3023 -3386.0867 3386.0867 - 2590 0.173309 -2213.3225 -2213.3225 -3381.4387 3381.4387 - 2600 0.060931481 -2213.3263 -2213.3263 -3382.6512 3382.6512 - 2610 0.011784992 -2213.3318 -2213.3318 -3383.9489 3383.9489 - 2620 0.00048908426 -2213.3341 -2213.3341 -3383.9764 3383.9764 - 2630 0.00093469352 -2213.3347 -2213.3347 -3383.2537 3383.2537 - 2640 0.0094736239 -2213.3352 -2213.3352 -3383.6769 3383.6769 - 2650 0.00068182604 -2213.3366 -2213.3366 -3383.682 3383.682 - 2660 0.000548719 -2213.3367 -2213.3367 -3383.4471 3383.4471 - 2670 0.0049203748 -2213.337 -2213.337 -3383.3405 3383.3405 - 2680 0.0023302514 -2213.3373 -2213.3373 -3383.347 3383.347 - 2687 0.00063131131 -2213.3374 -2213.3374 -3383.406 3383.406 -Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2849412 -2213.33734802 -2213.3373513 - Force two-norm initial, final = 0.416033 0.00690679 - Force max component initial, final = 0.0620216 0.000565708 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 137 137 - -Pair time (%) = 0.120893 (89.1269) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113225 (0.83474) -Outpt time (%) = 0.000872374 (0.643148) -Other time (%) = 0.0127437 (9.39517) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2687 0 -2213.3374 -2213.3374 -3383.4103 3383.4103 - 2688 3.7285989e-08 -2213.3374 -2213.3374 -3383.4103 3383.4103 -Loop time of 0.00211406 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373513 -2213.3373513 -2213.3373513 - Force two-norm initial, final = 0.0075622 0.0075622 - Force max component initial, final = 0.000532548 0.000532548 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185394 (87.696) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.766888) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243902 (11.5372) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2798 -2213.2798 -3385.8668 3385.8668 - 2610 0.015260959 -2213.2807 -2213.2807 -3386.0518 3386.0518 - 2620 0.10709369 -2213.2865 -2213.2865 -3387.4671 3387.4671 - 2630 0.26301728 -2213.3006 -2213.3006 -3385.6728 3385.6728 - 2640 0.16557406 -2213.3287 -2213.3287 -3382.0461 3382.0461 - 2650 0.00018194523 -2213.3299 -2213.3299 -3383.5457 3383.5457 - 2660 0.018276724 -2213.3308 -2213.3308 -3384.3018 3384.3018 - 2670 0.070075393 -2213.3345 -2213.3345 -3382.829 3382.829 - 2680 0.00070513157 -2213.3358 -2213.3358 -3383.2533 3383.2533 - 2690 0.0059148731 -2213.3362 -2213.3362 -3383.7873 3383.7873 - 2700 0.0017041906 -2213.3365 -2213.3365 -3383.5682 3383.5682 - 2710 0.009646999 -2213.337 -2213.337 -3383.2742 3383.2742 - 2720 0.00010038225 -2213.3371 -2213.3371 -3383.3881 3383.3881 - 2730 0.0010545284 -2213.3372 -2213.3372 -3383.4451 3383.4451 - 2740 0.00015271631 -2213.3373 -2213.3373 -3383.4139 3383.4139 - 2750 9.5814116e-05 -2213.3373 -2213.3373 -3383.4099 3383.4099 - 2755 0.00027386592 -2213.3373 -2213.3373 -3383.409 3383.409 -Loop time of 0.154319 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27981597 -2213.33731748 -2213.33732103 - Force two-norm initial, final = 0.444171 0.00944786 - Force max component initial, final = 0.0705218 0.000710178 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.137495 (89.0978) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00127578 (0.826714) -Outpt time (%) = 0.000996351 (0.645644) -Other time (%) = 0.0145521 (9.42989) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2755 0 -2213.3373 -2213.3373 -3383.4109 3383.4109 - 2756 6.4270328e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109 -Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732103 -2213.33732103 -2213.33732103 - Force two-norm initial, final = 0.00992844 0.00992844 - Force max component initial, final = 0.00076555 0.00076555 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018549 (87.4059) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.752724) -Outpt time (%) = 0 (0) -Other time (%) = 0.000251293 (11.8414) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.2637 -2213.2637 -3388.6008 3388.6008 - 2660 0.02049497 -2213.2649 -2213.2649 -3388.4763 3388.4763 - 2670 0.16733842 -2213.2739 -2213.2739 -3387.4998 3387.4998 - 2680 0.44681175 -2213.2977 -2213.2977 -3386.6092 3386.6092 - 2690 0.087478983 -2213.3293 -2213.3293 -3382.0427 3382.0427 - 2700 0.034564823 -2213.3305 -2213.3305 -3382.7094 3382.7094 - 2710 0.0092188786 -2213.3322 -2213.3322 -3383.911 3383.911 - 2720 0.046493406 -2213.334 -2213.334 -3383.4016 3383.4016 - 2730 0.0006258936 -2213.3346 -2213.3346 -3382.9745 3382.9745 - 2740 0.0077929486 -2213.335 -2213.335 -3383.5181 3383.5181 - 2750 0.00025480116 -2213.3364 -2213.3364 -3383.7101 3383.7101 - 2760 0.00045699364 -2213.3365 -2213.3365 -3383.3739 3383.3739 - 2770 0.0042751329 -2213.3368 -2213.3368 -3383.3391 3383.3391 - 2780 0.0019544666 -2213.3373 -2213.3373 -3383.2179 3383.2179 - 2788 0.00099341827 -2213.3373 -2213.3373 -3383.4277 3383.4277 -Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26367782 -2213.33733676 -2213.3373418 - Force two-norm initial, final = 0.511854 0.00922539 - Force max component initial, final = 0.0724105 0.000726471 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.122147 (89.261) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0011375 (0.831247) -Outpt time (%) = 0.000866175 (0.632974) -Other time (%) = 0.0126917 (9.27474) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2788 0 -2213.3373 -2213.3373 -3383.4345 3383.4345 - 2789 5.549048e-08 -2213.3373 -2213.3373 -3383.4345 3383.4345 -Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373418 -2213.3373418 -2213.3373418 - Force two-norm initial, final = 0.00922539 0.00922539 - Force max component initial, final = 0.000726471 0.000726471 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (87.6496) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.812825) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243664 (11.5376) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.3177 -2213.3177 -3386.0007 3386.0007 - 2610 0.010861643 -2213.3184 -2213.3184 -3385.9739 3385.9739 - 2620 0.071079545 -2213.3222 -2213.3222 -3385.4352 3385.4352 - 2630 0.14436819 -2213.3292 -2213.3292 -3382.6801 3382.6801 - 2640 0.026209174 -2213.3332 -2213.3332 -3382.9823 3382.9823 - 2650 0.010385035 -2213.3338 -2213.3338 -3384.0188 3384.0188 - 2660 0.04320305 -2213.3359 -2213.3359 -3382.9519 3382.9519 - 2670 0.001137608 -2213.3363 -2213.3363 -3383.3425 3383.3425 - 2680 0.00022212015 -2213.3364 -2213.3364 -3383.5703 3383.5703 - 2690 0.0022511364 -2213.3366 -2213.3366 -3383.43 3383.43 - 2700 0.0095686964 -2213.3371 -2213.3371 -3383.2172 3383.2172 - 2710 0.0002252457 -2213.3373 -2213.3373 -3383.3875 3383.3875 - 2720 3.3267174e-05 -2213.3373 -2213.3373 -3383.402 3383.402 - 2730 0.00029799373 -2213.3373 -2213.3373 -3383.3953 3383.3953 -Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3177199 -2213.33732547 -2213.33732895 - Force two-norm initial, final = 0.375719 0.00885734 - Force max component initial, final = 0.0342533 0.000773689 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.116502 (89.1789) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00109959 (0.8417) -Outpt time (%) = 0.000802994 (0.614667) -Other time (%) = 0.012234 (9.36473) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2213.3373 -2213.3373 -3383.3973 3383.3973 - 2731 5.115118e-08 -2213.3373 -2213.3373 -3383.3973 3383.3973 -Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732895 -2213.33732895 -2213.33732895 - Force two-norm initial, final = 0.00885734 0.00885734 - Force max component initial, final = 0.000773689 0.000773689 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188303 (87.9902) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.779857) -Outpt time (%) = 0 (0) -Other time (%) = 0.000240326 (11.2299) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.3077 -2213.3077 -3387.5487 3387.5487 - 2660 0.0087759369 -2213.3082 -2213.3082 -3387.4011 3387.4011 - 2670 0.064221453 -2213.3118 -2213.3118 -3386.1475 3386.1475 - 2680 0.19670666 -2213.3225 -2213.3225 -3384.2595 3384.2595 - 2690 0.070583512 -2213.3318 -2213.3318 -3382.4725 3382.4725 - 2700 0.00010871007 -2213.3329 -2213.3329 -3383.8538 3383.8538 - 2710 0.012591071 -2213.3334 -2213.3334 -3383.2923 3383.2923 - 2720 0.061939538 -2213.3358 -2213.3358 -3383.342 3383.342 - 2730 0.00015969846 -2213.3367 -2213.3367 -3383.5474 3383.5474 - 2740 0.0027317599 -2213.3369 -2213.3369 -3383.3691 3383.3691 - 2750 0.0067589297 -2213.3372 -2213.3372 -3383.244 3383.244 - 2760 0.00052156744 -2213.3372 -2213.3372 -3383.391 3383.391 - 2770 0.00018808926 -2213.3373 -2213.3373 -3383.4285 3383.4285 - 2780 0.0011959567 -2213.3373 -2213.3373 -3383.3897 3383.3897 - 2789 6.7544088e-05 -2213.3374 -2213.3374 -3383.3769 3383.3769 -Loop time of 0.139724 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30772745 -2213.33736705 -2213.33736816 - Force two-norm initial, final = 0.336764 0.00826101 - Force max component initial, final = 0.0474719 0.000693722 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.124283 (88.9491) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116706 (0.83526) -Outpt time (%) = 0.000936031 (0.669914) -Other time (%) = 0.0133376 (9.54568) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2789 0 -2213.3374 -2213.3374 -3383.3774 3383.3774 - 2790 4.4495394e-08 -2213.3374 -2213.3374 -3383.3774 3383.3774 -Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736816 -2213.33736816 -2213.33736816 - Force two-norm initial, final = 0.00826101 0.00826101 - Force max component initial, final = 0.000693722 0.000693722 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00205302 (86.7345) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.715149) -Outpt time (%) = 0 (0) -Other time (%) = 0.00029707 (12.5504) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3206 -2213.3206 -3386.1459 3386.1459 - 2710 0.0076675566 -2213.321 -2213.321 -3386.0078 3386.0078 - 2720 0.058570814 -2213.3242 -2213.3242 -3384.7801 3384.7801 - 2730 0.15469911 -2213.332 -2213.332 -3382.6995 3382.6995 - 2740 0.018323858 -2213.3344 -2213.3344 -3383.7144 3383.7144 - 2750 0.0020779771 -2213.3356 -2213.3356 -3384.7073 3384.7073 - 2760 0.0052108944 -2213.3366 -2213.3366 -3383.2462 3383.2462 - 2770 0.00069614794 -2213.3367 -2213.3367 -3383.6152 3383.6152 - 2780 0.0041654629 -2213.3369 -2213.3369 -3383.4372 3383.4372 - 2790 0.00060913104 -2213.3372 -2213.3372 -3384.2025 3384.2025 - 2800 0.0010246991 -2213.3373 -2213.3373 -3383.4843 3383.4843 - 2810 0.00013595707 -2213.3373 -2213.3373 -3383.4038 3383.4038 - 2820 0.00045392152 -2213.3374 -2213.3374 -3383.4715 3383.4715 - 2822 0.00056112883 -2213.3374 -2213.3374 -3383.4328 3383.4328 -Loop time of 0.124903 on 1 procs for 122 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32058956 -2213.3373661 -2213.33737073 - Force two-norm initial, final = 0.314004 0.00586181 - Force max component initial, final = 0.0414024 0.000448675 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 122 122 - -Pair time (%) = 0.10973 (87.8524) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00102115 (0.817552) -Outpt time (%) = 0.000826359 (0.661601) -Other time (%) = 0.0133252 (10.6685) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2822 0 -2213.3374 -2213.3374 -3383.4367 3383.4367 - 2823 2.2403307e-08 -2213.3374 -2213.3374 -3383.4367 3383.4367 -Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737073 -2213.33737073 -2213.33737073 - Force two-norm initial, final = 0.00586181 0.00586181 - Force max component initial, final = 0.000448675 0.000448675 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018878 (85.5353) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.821) -Outpt time (%) = 0 (0) -Other time (%) = 0.000301123 (13.6437) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.308 -2213.308 -3385.8675 3385.8675 - 2660 0.0078143701 -2213.3085 -2213.3085 -3385.9073 3385.9073 - 2670 0.049866565 -2213.3112 -2213.3112 -3385.9843 3385.9843 - 2680 0.089723733 -2213.3166 -2213.3166 -3384.158 3384.158 - 2690 0.067518007 -2213.3289 -2213.3289 -3384.2172 3384.2172 - 2700 0.032135468 -2213.3305 -2213.3305 -3383.6583 3383.6583 - 2710 0.0015041451 -2213.3351 -2213.3351 -3382.9912 3382.9912 - 2720 0.0040220623 -2213.3358 -2213.3358 -3383.4133 3383.4133 - 2730 0.0010239151 -2213.336 -2213.336 -3383.2972 3383.2972 - 2740 0.0081004321 -2213.3364 -2213.3364 -3383.2741 3383.2741 - 2750 0.01918673 -2213.337 -2213.337 -3383.0779 3383.0779 - 2760 0.0013535026 -2213.3373 -2213.3373 -3383.3776 3383.3776 - 2770 0.00017498034 -2213.3373 -2213.3373 -3383.3738 3383.3738 - 2780 0.00095747081 -2213.3373 -2213.3373 -3383.3644 3383.3644 - 2783 0.0011981269 -2213.3374 -2213.3374 -3383.3678 3383.3678 -Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30802726 -2213.33734134 -2213.33735129 - Force two-norm initial, final = 0.318716 0.00911827 - Force max component initial, final = 0.033195 0.000788462 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.118213 (88.6032) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110245 (0.82631) -Outpt time (%) = 0.000874281 (0.655294) -Other time (%) = 0.0132287 (9.91519) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2783 0 -2213.3374 -2213.3374 -3383.3761 3383.3761 - 2784 5.4209251e-08 -2213.3374 -2213.3374 -3383.3761 3383.3761 -Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735129 -2213.33735129 -2213.33735129 - Force two-norm initial, final = 0.00911827 0.00911827 - Force max component initial, final = 0.000788462 0.000788462 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186181 (88.1178) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.801174) -Outpt time (%) = 0 (0) -Other time (%) = 0.000234127 (11.081) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3147 -2213.3147 -3386.8998 3386.8998 - 2710 0.024452019 -2213.3161 -2213.3161 -3386.4698 3386.4698 - 2720 0.11141346 -2213.3219 -2213.3219 -3383.1943 3383.1943 - 2730 0.096977009 -2213.3253 -2213.3253 -3386.5815 3386.5815 - 2740 0.0003437836 -2213.33 -2213.33 -3385.5487 3385.5487 - 2750 0.021908136 -2213.3313 -2213.3313 -3383.6615 3383.6615 - 2760 0.079026385 -2213.3351 -2213.3351 -3382.8129 3382.8129 - 2770 0.0030209191 -2213.3356 -2213.3356 -3383.9145 3383.9145 - 2780 0.0004952338 -2213.3359 -2213.3359 -3383.3029 3383.3029 - 2790 0.0040560713 -2213.3361 -2213.3361 -3383.6215 3383.6215 - 2800 0.014371857 -2213.3369 -2213.3369 -3383.7499 3383.7499 - 2810 0.00027736302 -2213.3373 -2213.3373 -3383.4798 3383.4798 - 2820 4.3813937e-05 -2213.3373 -2213.3373 -3383.3939 3383.3939 - 2830 0.00042603293 -2213.3373 -2213.3373 -3383.412 3383.412 - 2840 0.0012993364 -2213.3374 -2213.3374 -3383.2912 3383.2912 - 2850 6.4717379e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914 -Loop time of 0.148471 on 1 procs for 150 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31466642 -2213.33738176 -2213.33738219 - Force two-norm initial, final = 0.570037 0.0035375 - Force max component initial, final = 0.0583265 0.000290744 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 150 150 - -Pair time (%) = 0.132918 (89.5246) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122547 (0.825394) -Outpt time (%) = 0.00093174 (0.627556) -Other time (%) = 0.0133958 (9.02249) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3374 -2213.3374 -3383.3919 3383.3919 - 2851 8.1591086e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919 -Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738219 -2213.33738219 -2213.33738219 - Force two-norm initial, final = 0.0035375 0.0035375 - Force max component initial, final = 0.000290744 0.000290744 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (87.6667) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.802623) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243187 (11.5306) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.3215 -2213.3215 -3386.912 3386.912 - 2760 0.0090448713 -2213.322 -2213.322 -3386.7703 3386.7703 - 2770 0.063241544 -2213.3254 -2213.3254 -3385.505 3385.505 - 2780 0.12305227 -2213.3316 -2213.3316 -3384.1906 3384.1906 - 2790 0.026617838 -2213.3343 -2213.3343 -3383.8892 3383.8892 - 2800 0.017154265 -2213.3357 -2213.3357 -3383.1863 3383.1863 - 2810 0.0046824274 -2213.336 -2213.336 -3383.5683 3383.5683 - 2820 0.010046144 -2213.3364 -2213.3364 -3383.4436 3383.4436 - 2830 4.262037e-05 -2213.3369 -2213.3369 -3383.3182 3383.3182 - 2840 1.4613193e-05 -2213.337 -2213.337 -3383.4755 3383.4755 - 2850 0.00046703646 -2213.337 -2213.337 -3383.419 3383.419 - 2860 0.002751147 -2213.3372 -2213.3372 -3383.4158 3383.4158 - 2870 6.4699486e-06 -2213.3373 -2213.3373 -3383.3467 3383.3467 - 2880 6.002979e-06 -2213.3374 -2213.3374 -3383.4178 3383.4178 - 2890 6.4304935e-05 -2213.3374 -2213.3374 -3383.3818 3383.3818 - 2899 0.00031714063 -2213.3374 -2213.3374 -3383.3919 3383.3919 -Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32149442 -2213.33737097 -2213.3373743 - Force two-norm initial, final = 0.342125 0.0043631 - Force max component initial, final = 0.0320872 0.000308689 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 149 149 - -Pair time (%) = 0.134584 (87.8155) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00125337 (0.817816) -Outpt time (%) = 0.000946283 (0.617445) -Other time (%) = 0.016474 (10.7492) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2899 0 -2213.3374 -2213.3374 -3383.3941 3383.3941 - 2900 1.2411912e-08 -2213.3374 -2213.3374 -3383.3941 3383.3941 -Loop time of 0.00244904 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373743 -2213.3373743 -2213.3373743 - Force two-norm initial, final = 0.0043631 0.0043631 - Force max component initial, final = 0.000308689 0.000308689 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00205278 (83.8201) -Neigh time (%) = 0 (0) -Comm time (%) = 1.90735e-05 (0.778816) -Outpt time (%) = 0 (0) -Other time (%) = 0.000377178 (15.4011) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3063 -2213.3063 -3380.2867 3380.2867 - 2710 0.0088368486 -2213.3068 -2213.3068 -3381.2178 3381.2178 - 2720 0.042316096 -2213.3092 -2213.3092 -3387.6598 3387.6598 - 2730 0.10593669 -2213.3153 -2213.3153 -3380.3197 3380.3197 - 2740 0.08595924 -2213.3295 -2213.3295 -3382.7267 3382.7267 - 2750 0.00010452095 -2213.3305 -2213.3305 -3384.6909 3384.6909 - 2760 0.012487739 -2213.3311 -2213.3311 -3383.8487 3383.8487 - 2770 0.071352648 -2213.3339 -2213.3339 -3383.7646 3383.7646 - 2780 4.6318341e-05 -2213.3366 -2213.3366 -3383.5745 3383.5745 - 2790 0.0035228241 -2213.3369 -2213.3369 -3383.0652 3383.0652 - 2800 0.00044170895 -2213.3372 -2213.3372 -3383.3169 3383.3169 - 2810 0.00029901973 -2213.3372 -2213.3372 -3383.3928 3383.3928 - 2820 0.0010835431 -2213.3373 -2213.3373 -3383.4303 3383.4303 - 2828 0.00069661529 -2213.3374 -2213.3374 -3383.3885 3383.3885 -Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30631381 -2213.33734385 -2213.33735078 - Force two-norm initial, final = 0.342471 0.00854267 - Force max component initial, final = 0.040372 0.000930986 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.115014 (89.4829) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105429 (0.820253) -Outpt time (%) = 0.000802994 (0.624743) -Other time (%) = 0.0116606 (9.07212) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2828 0 -2213.3374 -2213.3374 -3383.3932 3383.3932 - 2829 4.7581263e-08 -2213.3374 -2213.3374 -3383.3932 3383.3932 -Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735078 -2213.33735078 -2213.33735078 - Force two-norm initial, final = 0.00854267 0.00854267 - Force max component initial, final = 0.000930986 0.000930986 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188327 (88.129) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.792145) -Outpt time (%) = 0 (0) -Other time (%) = 0.00023675 (11.0789) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.3188 -2213.3188 -3381.3338 3381.3338 - 2760 0.015385745 -2213.3197 -2213.3197 -3381.7178 3381.7178 - 2770 0.083036557 -2213.3242 -2213.3242 -3384.4224 3384.4224 - 2780 0.10489992 -2213.3291 -2213.3291 -3380.9523 3380.9523 - 2790 0.27528422 -2213.3355 -2213.3355 -3380.1805 3380.1805 - 2800 0.00026854858 -2213.3364 -2213.3364 -3383.0859 3383.0859 - 2810 0.0062261766 -2213.3367 -2213.3367 -3383.5794 3383.5794 - 2820 0.0005331104 -2213.337 -2213.337 -3383.324 3383.324 - 2830 0.0033110731 -2213.3372 -2213.3372 -3383.488 3383.488 - 2840 0.0049509444 -2213.3373 -2213.3373 -3383.3461 3383.3461 - 2850 0.00016579283 -2213.3373 -2213.3373 -3383.4007 3383.4007 - 2860 0.00081320324 -2213.3374 -2213.3374 -3383.4143 3383.4143 - 2865 6.6286704e-05 -2213.3374 -2213.3374 -3383.3866 3383.3866 -Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31881511 -2213.33737737 -2213.33737859 - Force two-norm initial, final = 0.450375 0.00510291 - Force max component initial, final = 0.0680517 0.00037245 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.103016 (88.6743) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010159 (0.874473) -Outpt time (%) = 0.000755072 (0.649954) -Other time (%) = 0.0113864 (9.80124) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2865 0 -2213.3374 -2213.3374 -3383.387 3383.387 - 2866 1.6977924e-08 -2213.3374 -2213.3374 -3383.387 3383.387 -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 = - -2213.33737859 -2213.33737859 -2213.33737859 - Force two-norm initial, final = 0.00510291 0.00510291 - Force max component initial, final = 0.00037245 0.00037245 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00188613 (87.8122) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.843601) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243664 (11.3442) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3265 -2213.3265 -3383.9423 3383.9423 - 2810 0.0038666193 -2213.3267 -2213.3267 -3384.0119 3384.0119 - 2820 0.024411212 -2213.328 -2213.328 -3384.5149 3384.5149 - 2830 0.075038714 -2213.3321 -2213.3321 -3383.7026 3383.7026 - 2840 0.052432276 -2213.3357 -2213.3357 -3382.9584 3382.9584 - 2850 0.0081148909 -2213.3361 -2213.3361 -3382.9998 3382.9998 - 2860 0.003358883 -2213.3367 -2213.3367 -3383.314 3383.314 - 2870 0.00084996147 -2213.3368 -2213.3368 -3383.2727 3383.2727 - 2880 0.0046399998 -2213.337 -2213.337 -3383.2403 3383.2403 - 2890 0.0034611952 -2213.3372 -2213.3372 -3383.3453 3383.3453 - 2900 2.0611799e-06 -2213.3374 -2213.3374 -3383.4336 3383.4336 - 2910 0.00012121161 -2213.3374 -2213.3374 -3383.4439 3383.4439 - 2920 0.00017750087 -2213.3374 -2213.3374 -3383.3902 3383.3902 - 2926 1.8127606e-05 -2213.3374 -2213.3374 -3383.3982 3383.3982 -Loop time of 0.127389 on 1 procs for 126 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32645331 -2213.33737542 -2213.33737575 - Force two-norm initial, final = 0.225119 0.00429468 - Force max component initial, final = 0.0338453 0.000300301 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 126 126 - -Pair time (%) = 0.113448 (89.056) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104737 (0.822183) -Outpt time (%) = 0.000815868 (0.640453) -Other time (%) = 0.0120783 (9.4814) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2926 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 - 2927 1.2025682e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 -Loop time of 0.00223994 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737575 -2213.33737575 -2213.33737575 - Force two-norm initial, final = 0.00429468 0.00429468 - Force max component initial, final = 0.000300301 0.000300301 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.001858 (82.9484) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.713145) -Outpt time (%) = 0 (0) -Other time (%) = 0.000365973 (16.3385) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.326 -2213.326 -3379.4056 3379.4056 - 2760 0.0095934733 -2213.3266 -2213.3266 -3380.19 3380.19 - 2770 0.053251595 -2213.3293 -2213.3293 -3385.6813 3385.6813 - 2780 0.049331578 -2213.3312 -2213.3312 -3379.133 3379.133 - 2790 0.084434843 -2213.3346 -2213.3346 -3381.7359 3381.7359 - 2800 0.015208355 -2213.3351 -2213.3351 -3385.3889 3385.3889 - 2810 0.0059378688 -2213.3353 -2213.3353 -3383.0995 3383.0995 - 2820 0.024743218 -2213.3362 -2213.3362 -3385.051 3385.051 - 2830 0.024407531 -2213.337 -2213.337 -3380.8679 3380.8679 - 2840 7.7941307e-05 -2213.3371 -2213.3371 -3383.8597 3383.8597 - 2850 0.00074973149 -2213.3372 -2213.3372 -3382.9564 3382.9564 - 2860 0.00016690459 -2213.3373 -2213.3373 -3383.5446 3383.5446 - 2870 5.8807538e-05 -2213.3373 -2213.3373 -3383.2482 3383.2482 - 2880 0.00045735026 -2213.3373 -2213.3373 -3383.4213 3383.4213 - 2890 0.001552845 -2213.3374 -2213.3374 -3383.207 3383.207 - 2893 0.0004260088 -2213.3374 -2213.3374 -3383.3665 3383.3665 -Loop time of 0.142276 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32604606 -2213.33737834 -2213.33738515 - Force two-norm initial, final = 0.354814 0.00639399 - Force max component initial, final = 0.0524354 0.000469646 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.126623 (88.9984) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0012033 (0.845749) -Outpt time (%) = 0.000965357 (0.67851) -Other time (%) = 0.013484 (9.47735) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2893 0 -2213.3374 -2213.3374 -3383.3695 3383.3695 - 2894 2.6655884e-08 -2213.3374 -2213.3374 -3383.3695 3383.3695 -Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738515 -2213.33738515 -2213.33738515 - Force two-norm initial, final = 0.00639399 0.00639399 - Force max component initial, final = 0.000469646 0.000469646 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186396 (88.2991) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.813192) -Outpt time (%) = 0 (0) -Other time (%) = 0.000229836 (10.8877) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3309 -2213.3309 -3376.282 3376.282 - 2810 0.0089516982 -2213.3314 -2213.3314 -3377.4404 3377.4404 - 2820 0.041024939 -2213.3336 -2213.3336 -3385.7179 3385.7179 - 2830 0.032153419 -2213.3345 -2213.3345 -3378.3523 3378.3523 - 2840 0.091810273 -2213.3365 -2213.3365 -3382.1353 3382.1353 - 2850 1.4808962e-05 -2213.3367 -2213.3367 -3383.7725 3383.7725 - 2860 0.0018440053 -2213.3368 -2213.3368 -3383.286 3383.286 - 2870 0.0078019055 -2213.3372 -2213.3372 -3383.7264 3383.7264 - 2880 4.3434582e-06 -2213.3374 -2213.3374 -3383.4058 3383.4058 - 2890 0.00021736547 -2213.3374 -2213.3374 -3383.4131 3383.4131 - 2900 0.00012475444 -2213.3374 -2213.3374 -3383.4328 3383.4328 - 2910 8.8797897e-05 -2213.3374 -2213.3374 -3383.4017 3383.4017 - 2920 1.7942239e-05 -2213.3374 -2213.3374 -3383.4066 3383.4066 - 2930 8.6275108e-05 -2213.3374 -2213.3374 -3383.3989 3383.3989 -Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33085902 -2213.33738047 -2213.33738119 - Force two-norm initial, final = 0.344359 0.00359395 - Force max component initial, final = 0.0408438 0.000274262 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.115192 (88.9432) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00106525 (0.822515) -Outpt time (%) = 0.000802994 (0.620016) -Other time (%) = 0.0124516 (9.61429) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2930 0 -2213.3374 -2213.3374 -3383.3995 3383.3995 - 2931 8.4215758e-09 -2213.3374 -2213.3374 -3383.3995 3383.3995 -Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738119 -2213.33738119 -2213.33738119 - Force two-norm initial, final = 0.00359395 0.00359395 - Force max component initial, final = 0.000274262 0.000274262 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (87.1421) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763616) -Outpt time (%) = 0 (0) -Other time (%) = 0.000256777 (12.0943) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3314 -2213.3314 -3377.9364 3377.9364 - 2860 0.010802937 -2213.332 -2213.332 -3378.7594 3378.7594 - 2870 0.045407585 -2213.3344 -2213.3344 -3384.6346 3384.6346 - 2880 0.03875809 -2213.3355 -2213.3355 -3378.8442 3378.8442 - 2890 0.0001139941 -2213.3365 -2213.3365 -3381.8353 3381.8353 - 2900 0.004020829 -2213.3368 -2213.3368 -3384.1741 3384.1741 - 2910 0.014937485 -2213.3371 -2213.3371 -3382.9348 3382.9348 - 2920 0.0019843292 -2213.3372 -2213.3372 -3383.6304 3383.6304 - 2930 0.0020687131 -2213.3373 -2213.3373 -3383.3831 3383.3831 - 2940 0.00027661079 -2213.3373 -2213.3373 -3383.3994 3383.3994 - 2950 0.0012334216 -2213.3373 -2213.3373 -3383.4697 3383.4697 - 2960 1.8033501e-05 -2213.3374 -2213.3374 -3383.4041 3383.4041 - 2970 0.00012835711 -2213.3374 -2213.3374 -3383.3924 3383.3924 - 2980 1.0547633e-05 -2213.3374 -2213.3374 -3383.4316 3383.4316 - 2982 8.2766712e-05 -2213.3374 -2213.3374 -3383.4064 3383.4064 -Loop time of 0.131933 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33141196 -2213.33738704 -2213.33738849 - Force two-norm initial, final = 0.379298 0.00398278 - Force max component initial, final = 0.0400555 0.000416268 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.117345 (88.9426) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00106859 (0.809951) -Outpt time (%) = 0.000873089 (0.661767) -Other time (%) = 0.0126467 (9.58568) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2982 0 -2213.3374 -2213.3374 -3383.4069 3383.4069 - 2983 1.034242e-08 -2213.3374 -2213.3374 -3383.4069 3383.4069 -Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738849 -2213.33738849 -2213.33738849 - Force two-norm initial, final = 0.00398278 0.00398278 - Force max component initial, final = 0.000416268 0.000416268 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (88.5343) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.820606) -Outpt time (%) = 0 (0) -Other time (%) = 0.000222683 (10.6451) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3216 -2213.3216 -3391.2557 3391.2557 - 2810 0.0073839053 -2213.3221 -2213.3221 -3390.4339 3390.4339 - 2820 0.041211714 -2213.3243 -2213.3243 -3383.9396 3383.9396 - 2830 0.052450927 -2213.3269 -2213.3269 -3388.152 3388.152 - 2840 0.06513199 -2213.333 -2213.333 -3383.6186 3383.6186 - 2850 0.018447578 -2213.3336 -2213.3336 -3381.2805 3381.2805 - 2860 0.00968057 -2213.3339 -2213.3339 -3383.6958 3383.6958 - 2870 0.044136215 -2213.3353 -2213.3353 -3381.0092 3381.0092 - 2880 0.00028551493 -2213.3362 -2213.3362 -3382.7953 3382.7953 - 2890 0.0041447895 -2213.3365 -2213.3365 -3383.9971 3383.9971 - 2900 0.0010637943 -2213.3368 -2213.3368 -3383.4121 3383.4121 - 2910 0.0045863965 -2213.3371 -2213.3371 -3383.0799 3383.0799 - 2920 5.0252347e-05 -2213.3372 -2213.3372 -3383.3606 3383.3606 - 2930 0.00053174471 -2213.3372 -2213.3372 -3383.4367 3383.4367 - 2940 0.00012492492 -2213.3373 -2213.3373 -3383.4255 3383.4255 - 2941 0.00018499419 -2213.3373 -2213.3373 -3383.4045 3383.4045 -Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32163339 -2213.33733481 -2213.33733736 - Force two-norm initial, final = 0.311225 0.00878206 - Force max component initial, final = 0.0327305 0.000714906 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 141 141 - -Pair time (%) = 0.124426 (89.3348) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00115204 (0.827132) -Outpt time (%) = 0.000934124 (0.670676) -Other time (%) = 0.0127685 (9.16744) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2941 0 -2213.3373 -2213.3373 -3383.4057 3383.4057 - 2942 5.0285369e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057 -Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733736 -2213.33733736 -2213.33733736 - Force two-norm initial, final = 0.00878206 0.00878206 - Force max component initial, final = 0.000714906 0.000714906 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018611 (87.6586) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808535) -Outpt time (%) = 0 (0) -Other time (%) = 0.000244856 (11.5328) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3282 -2213.3282 -3385.0498 3385.0498 - 2860 0.004619007 -2213.3285 -2213.3285 -3384.9802 3384.9802 - 2870 0.029673029 -2213.3301 -2213.3301 -3384.411 3384.411 - 2880 0.034732258 -2213.3317 -2213.3317 -3383.8943 3383.8943 - 2890 0.016247715 -2213.3357 -2213.3357 -3382.8341 3382.8341 - 2900 0.0052992129 -2213.3368 -2213.3368 -3383.2509 3383.2509 - 2910 0.00097659 -2213.3371 -2213.3371 -3383.2993 3383.2993 - 2920 2.5138529e-05 -2213.3372 -2213.3372 -3383.1812 3383.1812 - 2930 0.0013049826 -2213.3373 -2213.3373 -3383.455 3383.455 - 2940 0.00047653011 -2213.3373 -2213.3373 -3383.4539 3383.4539 - 2950 3.9326637e-06 -2213.3373 -2213.3373 -3383.448 3383.448 - 2953 5.7778536e-05 -2213.3373 -2213.3373 -3383.415 3383.415 -Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32818862 -2213.33734719 -2213.33734838 - Force two-norm initial, final = 0.244833 0.00824885 - Force max component initial, final = 0.0243185 0.000789037 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0915504 (89.2809) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000852346 (0.831218) -Outpt time (%) = 0.000662804 (0.646373) -Other time (%) = 0.00947642 (9.24151) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2953 0 -2213.3373 -2213.3373 -3383.4154 3383.4154 - 2954 5.3594471e-08 -2213.3373 -2213.3373 -3383.4154 3383.4154 -Loop time of 0.00212288 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734838 -2213.33734838 -2213.33734838 - Force two-norm initial, final = 0.00906641 0.00906641 - Force max component initial, final = 0.000693634 0.000693634 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184798 (87.0508) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763702) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258684 (12.1855) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.3197 -2213.3197 -3384.4124 3384.4124 - 2910 0.0082384368 -2213.3202 -2213.3202 -3384.4564 3384.4564 - 2920 0.058238142 -2213.3234 -2213.3234 -3384.708 3384.708 - 2930 0.059015803 -2213.3263 -2213.3263 -3383.5915 3383.5915 - 2940 0.043471856 -2213.3327 -2213.3327 -3381.0164 3381.0164 - 2950 0.015244618 -2213.3356 -2213.3356 -3382.6155 3382.6155 - 2960 0.0018599023 -2213.3359 -2213.3359 -3383.5957 3383.5957 - 2970 0.012993195 -2213.3366 -2213.3366 -3383.5015 3383.5015 - 2980 0.0037905052 -2213.3373 -2213.3373 -3383.3995 3383.3995 - 2990 1.6971819e-05 -2213.3373 -2213.3373 -3383.4664 3383.4664 - 3000 0.00027191973 -2213.3373 -2213.3373 -3383.4251 3383.4251 - 3003 0.0003812318 -2213.3374 -2213.3374 -3383.4064 3383.4064 -Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31970165 -2213.33734846 -2213.33735174 - Force two-norm initial, final = 0.326088 0.00971902 - Force max component initial, final = 0.0549315 0.000936841 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0919218 (89.3825) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000852346 (0.828801) -Outpt time (%) = 0.000659704 (0.64148) -Other time (%) = 0.00940704 (9.14718) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3003 0 -2213.3374 -2213.3374 -3383.409 3383.409 - 3004 5.724072e-08 -2213.3374 -2213.3374 -3383.409 3383.409 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735174 -2213.33735174 -2213.33735174 - Force two-norm initial, final = 0.00936975 0.00936975 - Force max component initial, final = 0.000974466 0.000974466 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (87.2302) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.809353) -Outpt time (%) = 0 (0) -Other time (%) = 0.000253677 (11.9604) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2212.763 -2212.763 -3609.44 3609.44 - 2860 0.092141702 -2212.7684 -2212.7684 -3606.5404 3606.5404 - 2870 0.45139618 -2212.7915 -2212.7915 -3579.1737 3579.1737 - 2880 0.40571653 -2212.8029 -2212.8029 -3558.248 3558.248 - 2890 0.00058354963 -2212.8157 -2212.8157 -3545.3411 3545.3411 - 2900 0.036183389 -2212.8179 -2212.8179 -3547.4839 3547.4839 - 2910 0.11659521 -2212.823 -2212.823 -3546.0315 3546.0315 - 2920 0.026142583 -2212.8244 -2212.8244 -3546.8218 3546.8218 - 2930 0.0061291382 -2212.825 -2212.825 -3544.4594 3544.4594 - 2940 0.0032024394 -2212.8263 -2212.8263 -3542.874 3542.874 - 2950 0.00080212428 -2212.8265 -2212.8265 -3542.3836 3542.3836 - 2960 0.0066661965 -2212.8269 -2212.8269 -3541.3863 3541.3863 - 2970 1.7023729e-05 -2212.8272 -2212.8272 -3539.9824 3539.9824 - 2980 0.00032843338 -2212.8272 -2212.8272 -3539.8438 3539.8438 - 2981 0.0004260218 -2212.8272 -2212.8272 -3539.801 3539.801 -Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2212.76296765 -2212.82720976 -2212.82721534 - Force two-norm initial, final = 1.10266 0.00972174 - Force max component initial, final = 0.243697 0.000824176 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.119533 (90.5675) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00107932 (0.817778) -Outpt time (%) = 0.000869513 (0.658811) -Other time (%) = 0.0105004 (7.95595) - -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: 14246 ave 14246 max 14246 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14246 -Ave neighs/atom = 27.8787 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2981 0 -2212.8272 -2212.8272 -3539.804 3539.804 - 2982 6.3763748e-08 -2212.8272 -2212.8272 -3539.804 3539.804 -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 = - -2212.82721534 -2212.82721534 -2212.82721534 - Force two-norm initial, final = 0.00988923 0.00988923 - Force max component initial, final = 0.000940053 0.000940053 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00192475 (89.1453) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.784011) -Outpt time (%) = 0 (0) -Other time (%) = 0.000217438 (10.0707) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.3262 -2213.3262 -3389.4054 3389.4054 - 2910 0.0053057974 -2213.3265 -2213.3265 -3388.6964 3388.6964 - 2920 0.032565669 -2213.3283 -2213.3283 -3383.2414 3383.2414 - 2930 0.078151331 -2213.3323 -2213.3323 -3387.4257 3387.4257 - 2940 0.035994498 -2213.3363 -2213.3363 -3383.214 3383.214 - 2950 0.0045816446 -2213.3366 -2213.3366 -3383.2876 3383.2876 - 2960 0.00047247327 -2213.337 -2213.337 -3382.9711 3382.9711 - 2970 0.00087821679 -2213.3372 -2213.3372 -3383.4722 3383.4722 - 2980 0.0019478767 -2213.3372 -2213.3372 -3383.4916 3383.4916 - 2990 0.00031819568 -2213.3373 -2213.3373 -3383.3159 3383.3159 - 3000 0.00029864783 -2213.3373 -2213.3373 -3383.3908 3383.3908 - 3010 8.7000595e-05 -2213.3373 -2213.3373 -3383.4785 3383.4785 - 3020 2.19044e-05 -2213.3373 -2213.3373 -3383.3855 3383.3855 - 3030 0.00016795758 -2213.3373 -2213.3373 -3383.4052 3383.4052 - 3039 0.00070757399 -2213.3374 -2213.3374 -3383.3869 3383.3869 -Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32621368 -2213.33737557 -2213.33738174 - Force two-norm initial, final = 0.263546 0.00446896 - Force max component initial, final = 0.0434475 0.000313785 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.123321 (89.1058) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114036 (0.823969) -Outpt time (%) = 0.000869036 (0.627925) -Other time (%) = 0.013068 (9.44231) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3039 0 -2213.3374 -2213.3374 -3383.3918 3383.3918 - 3040 1.3021518e-08 -2213.3374 -2213.3374 -3383.3918 3383.3918 -Loop time of 0.00226021 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738174 -2213.33738174 -2213.33738174 - Force two-norm initial, final = 0.00446896 0.00446896 - Force max component initial, final = 0.000313785 0.000313785 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00199008 (88.0485) -Neigh time (%) = 0 (0) -Comm time (%) = 1.4782e-05 (0.654008) -Outpt time (%) = 0 (0) -Other time (%) = 0.000255346 (11.2975) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2213.3243 -2213.3243 -3390.9464 3390.9464 - 2960 0.010332767 -2213.3249 -2213.3249 -3390.1158 3390.1158 - 2970 0.04863924 -2213.3275 -2213.3275 -3383.4679 3383.4679 - 2980 0.088082724 -2213.3316 -2213.3316 -3387.0036 3387.0036 - 2990 0.25426724 -2213.3356 -2213.3356 -3381.906 3381.906 - 3000 0.00026343957 -2213.3365 -2213.3365 -3383.9635 3383.9635 - 3010 0.004580015 -2213.3367 -2213.3367 -3383.3476 3383.3476 - 3020 0.00049681095 -2213.3371 -2213.3371 -3383.4667 3383.4667 - 3030 0.00014117778 -2213.3371 -2213.3371 -3383.331 3383.331 - 3040 0.00089943653 -2213.3372 -2213.3372 -3383.4372 3383.4372 - 3050 0.0034109419 -2213.3373 -2213.3373 -3383.4679 3383.4679 - 3060 0.00015297476 -2213.3374 -2213.3374 -3383.3825 3383.3825 - 3070 3.8403344e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906 - 3080 0.000177009 -2213.3374 -2213.3374 -3383.3979 3383.3979 -Loop time of 0.129201 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32425046 -2213.33737136 -2213.33737312 - Force two-norm initial, final = 0.370345 0.00515445 - Force max component initial, final = 0.0383983 0.00042199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.114949 (88.9692) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105524 (0.816744) -Outpt time (%) = 0.000799894 (0.619109) -Other time (%) = 0.0123968 (9.59499) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3080 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 - 3081 1.732265e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991 -Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737312 -2213.33737312 -2213.33737312 - Force two-norm initial, final = 0.00515445 0.00515445 - Force max component initial, final = 0.00042199 0.00042199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185609 (87.5506) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.708502) -Outpt time (%) = 0 (0) -Other time (%) = 0.000248909 (11.7409) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2213.3211 -2213.3211 -3392.4447 3392.4447 - 3010 0.011809049 -2213.3218 -2213.3218 -3391.4895 3391.4895 - 3020 0.04969351 -2213.3245 -2213.3245 -3383.891 3383.891 - 3030 0.09848352 -2213.3291 -2213.3291 -3388.58 3388.58 - 3040 0.321505 -2213.3353 -2213.3353 -3380.8378 3380.8378 - 3050 0.00032949987 -2213.3362 -2213.3362 -3383.6546 3383.6546 - 3060 0.0065780518 -2213.3365 -2213.3365 -3382.969 3382.969 - 3070 0.0020011764 -2213.3366 -2213.3366 -3383.1609 3383.1609 - 3080 0.0096137786 -2213.3369 -2213.3369 -3383.153 3383.153 - 3090 0.00058843689 -2213.3372 -2213.3372 -3383.3729 3383.3729 - 3100 0.00041152583 -2213.3373 -2213.3373 -3383.4204 3383.4204 - 3110 8.2536797e-05 -2213.3373 -2213.3373 -3383.3959 3383.3959 - 3120 0.00063213758 -2213.3373 -2213.3373 -3383.388 3383.388 - 3130 5.779753e-05 -2213.3374 -2213.3374 -3383.3926 3383.3926 - 3135 6.0538402e-06 -2213.3374 -2213.3374 -3383.3996 3383.3996 -Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32111835 -2213.33737413 -2213.33737427 - Force two-norm initial, final = 0.396857 0.00483652 - Force max component initial, final = 0.0608654 0.000344921 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 135 135 - -Pair time (%) = 0.11942 (89.0665) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110722 (0.825788) -Outpt time (%) = 0.000865459 (0.64548) -Other time (%) = 0.012687 (9.46224) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3135 0 -2213.3374 -2213.3374 -3383.3996 3383.3996 - 3136 1.52516e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996 -Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737427 -2213.33737427 -2213.33737427 - Force two-norm initial, final = 0.00483652 0.00483652 - Force max component initial, final = 0.000344921 0.000344921 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185323 (87.8702) -Neigh time (%) = 0 (0) -Comm time (%) = 1.54972e-05 (0.734795) -Outpt time (%) = 0 (0) -Other time (%) = 0.000240326 (11.395) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Loop time of 33.7057 on 1 procs for 22 steps with 511 atoms - -TAD stats: - NEB time (%) = 12.7307 (37.7701) - Dynamics time (%) = 0 (0) - Quench time (%) = 0 (0) - Comm time (%) = 0 (0) - Output time (%) = 0 (0) - Other time (%) = 20.975 (62.2299) - -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 diff --git a/examples/tad/log.tad.1Feb14.linux.3 b/examples/tad/log.tad.1Feb14.linux.3 deleted file mode 100644 index 38744cca44..0000000000 --- a/examples/tad/log.tad.1Feb14.linux.3 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (1 Feb 2014) -Running on 3 partitions of processors -Step CPU N M Status Barrier Margin t_lo delt_lo -1000 0.000 0 0 E 0.000 0.000 0.000 0.000 -1150 0.748 0 0 DF 2.957 0.000 0.000 17626.824 -1550 2.331 0 1 DF 0.510 0.049 0.000 1251.430 -1950 3.984 0 2 D 2.971 0.610 0.000 114047.616 -2350 5.628 0 3 D 0.510 0.867 0.000 3071.554 -2800 7.449 0 4 D 2.971 1.156 0.000 216084.662 -1550 7.449 1 1 E 0.510 0.000 1251.430 1251.430 -1600 7.958 1 0 DF 0.000 0.000 1251.430 50.030 -1650 8.284 1 1 D 0.510 0.719 1251.430 227.518 -1700 8.594 1 2 D 0.510 1.078 1251.430 341.286 -1600 8.594 2 0 E 0.000 0.000 1301.460 50.030 -1650 8.966 2 0 DF 0.510 0.000 1301.460 113.771 -1700 9.285 2 1 D 0.510 0.388 1301.460 227.536 -1750 9.602 2 2 D 0.510 0.582 1301.460 341.304 -1800 9.920 2 3 D 0.510 0.776 1301.460 455.071 -1850 10.237 2 4 D 0.510 0.970 1301.460 568.839 -1900 10.557 2 5 D 0.510 1.164 1301.460 682.606 -1650 10.557 3 0 E 0.510 0.000 1415.230 113.771 -1700 10.880 3 0 DF 0.000 0.000 1415.230 50.000 -1750 11.230 3 1 D 0.000 0.719 1415.230 100.000 -1800 11.572 3 2 D 0.000 1.078 1415.230 150.007 -1700 11.572 4 0 E 0.000 0.000 1465.230 50.000 -1750 11.906 4 0 DF 0.000 0.000 1465.230 50.004 -1800 12.258 4 1 D 0.000 0.719 1465.230 100.003 -1850 12.604 4 2 D 0.000 1.078 1465.230 150.009 -1750 12.604 5 0 E 0.000 0.000 1515.234 50.004 -1800 12.936 5 0 DF 0.000 0.000 1515.234 50.002 -1850 13.280 5 1 D 0.000 0.719 1515.234 100.000 -1900 13.633 5 2 D 0.000 1.078 1515.234 150.005 -1800 13.633 6 0 E 0.000 0.000 1565.236 50.002 -1850 13.949 6 0 DF 0.510 0.000 1565.236 113.770 -1900 14.298 6 1 DF 0.000 0.388 1565.236 100.003 -1950 14.640 6 2 D 0.000 0.641 1565.236 150.005 -2000 14.988 6 3 D 0.000 0.855 1565.236 200.014 -2050 15.325 6 4 D 0.000 1.069 1565.236 250.017 -1900 15.325 7 1 E 0.000 0.000 1665.239 100.003 -1950 15.659 7 0 DF 0.000 0.000 1665.239 50.004 -2000 15.987 7 1 D 0.000 0.719 1665.239 100.000 -2050 16.317 7 2 D 0.000 1.078 1665.239 150.001 -1950 16.317 8 0 E 0.000 0.000 1715.243 50.004 -2000 16.633 8 0 DF 0.000 0.000 1715.243 50.001 -2050 16.916 8 1 D 0.000 0.719 1715.243 100.000 -2100 17.202 8 2 D 0.000 1.078 1715.243 150.000 -2000 17.202 9 0 E 0.000 0.000 1765.244 50.001 -2050 17.510 9 0 DF 0.000 0.000 1765.244 50.001 -2100 17.816 9 1 D 0.000 0.719 1765.244 100.000 -2150 18.120 9 2 D 0.000 1.078 1765.244 150.000 -2050 18.120 10 0 E 0.000 0.000 1815.244 50.001 -2100 18.428 10 0 DF 0.000 0.000 1815.244 50.004 -2150 18.726 10 1 D 0.000 0.719 1815.244 100.000 -2200 19.016 10 2 D 0.000 1.078 1815.244 150.000 -2100 19.016 11 0 E 0.000 0.000 1865.248 50.004 -2150 19.532 11 0 DF 0.025 0.000 1865.248 52.082 -2200 19.847 11 1 D 0.000 0.697 1865.248 100.000 -2250 20.166 11 2 D 0.000 1.046 1865.248 150.000 -2150 20.166 12 0 E 0.025 0.000 1917.330 52.082 -2200 20.690 12 0 DF 0.004 0.000 1917.330 50.349 -2250 21.009 12 1 D 0.000 0.715 1917.330 100.000 -2300 21.317 12 2 D 0.000 1.073 1917.330 150.000 -2200 21.317 13 0 E 0.004 0.000 1967.679 50.349 -2250 21.635 13 0 DF 0.000 0.000 1967.679 50.000 -2300 21.916 13 1 D 0.000 0.719 1967.679 100.004 -2350 22.198 13 2 D 0.000 1.078 1967.679 150.007 -2250 22.198 14 0 E 0.000 0.000 2017.679 50.000 -2300 22.517 14 0 DF 0.000 0.000 2017.679 50.003 -2350 22.817 14 1 D 0.000 0.719 2017.679 100.003 -2400 23.140 14 2 D 0.000 1.078 2017.679 150.009 -2300 23.140 15 0 E 0.000 0.000 2067.682 50.003 -2350 23.468 15 0 DF 0.000 0.000 2067.682 50.002 -2400 23.793 15 1 D 0.000 0.719 2067.682 100.009 -2450 24.099 15 2 D 0.000 1.078 2067.682 150.006 -2350 24.099 16 0 E 0.000 0.000 2117.684 50.002 -2400 24.413 16 0 DF 0.510 0.000 2117.684 113.775 -2450 24.757 16 1 DF 0.000 0.388 2117.684 100.002 -2500 25.061 16 2 D 0.000 0.641 2117.684 150.000 -2550 25.393 16 3 D 0.000 0.855 2117.684 200.012 -2600 25.707 16 4 D 0.000 1.069 2117.684 250.003 -2450 25.707 17 1 E 0.000 0.000 2217.686 100.002 -2500 26.032 17 0 DF 0.000 0.000 2217.686 50.002 -2550 26.330 17 1 D 0.000 0.719 2217.686 100.002 -2600 26.623 17 2 D 0.000 1.078 2217.686 150.002 -2500 26.623 18 0 E 0.000 0.000 2267.688 50.002 -2550 26.955 18 0 DF 0.000 0.000 2267.688 50.001 -2600 27.295 18 1 D 0.000 0.719 2267.688 100.003 -2650 27.611 18 2 D 0.000 1.078 2267.688 150.000 -2550 27.611 19 0 E 0.000 0.000 2317.689 50.001 -2600 27.948 19 0 DF 0.000 0.000 2317.689 50.000 -2650 28.274 19 1 D 0.000 0.719 2317.689 100.006 -2700 28.590 19 2 D 0.000 1.078 2317.689 150.002 -2600 28.590 20 0 E 0.000 0.000 2367.689 50.000 -2650 28.925 20 0 DF 0.000 0.000 2367.689 50.003 -2700 29.251 20 1 D 0.000 0.719 2367.689 100.002 -2750 29.590 20 2 D 0.000 1.078 2367.689 150.006 -2650 29.590 21 0 E 0.000 0.000 2417.692 50.003 -2700 29.919 21 0 DF 0.000 0.000 2417.692 50.000 -2750 30.217 21 1 D 0.000 0.719 2417.692 100.000 -2800 30.530 21 2 D 0.000 1.078 2417.692 150.000 -2700 30.530 22 0 E 0.000 0.000 2467.692 50.000 -2750 30.874 22 0 DF 0.000 0.000 2467.692 50.000 -2800 31.190 22 1 D 0.000 0.719 2467.692 100.006 -2850 31.511 22 2 D 0.000 1.078 2467.692 150.000 -2750 31.511 23 0 E 0.000 0.000 2517.692 50.000 -2800 31.842 23 0 DF 0.000 0.000 2517.692 50.004 -2850 32.134 23 1 D 0.000 0.719 2517.692 100.006 -2900 32.415 23 2 D 0.000 1.078 2517.692 150.007 -2800 32.415 24 0 E 0.000 0.000 2567.696 50.004 -2850 32.741 24 0 DF 0.510 0.000 2567.696 113.770 -2900 33.068 24 1 DF 0.000 0.388 2567.696 100.000 -2950 33.382 24 2 D 0.000 0.641 2567.696 150.000 -3000 33.697 24 3 D 0.000 0.855 2567.696 200.007 -Loop time of 33.6969 on 3 procs for 2000 steps with 511 atoms diff --git a/examples/tad/log.tad.2.1Feb14.linux.3 b/examples/tad/log.tad.2.1Feb14.linux.3 deleted file mode 100644 index 40002b36f8..0000000000 --- a/examples/tad/log.tad.2.1Feb14.linux.3 +++ /dev/null @@ -1,7262 +0,0 @@ -LAMMPS (1 Feb 2014) -Processor partition = 2 -# temperature accelerated dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperatures -variable tlo equal 1800.0 -variable thi equal 2400.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 -create_box 1 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region myreg -Created 512 atoms - -mass 1 28.06 - -group Si type 1 -512 atoms in group Si - -velocity all create ${thi} 5287286 mom yes rot yes dist gaussian -velocity all create 2400 5287286 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -1 atoms in group del -delete_atoms group del -Deleted 1 atoms, new total = 511 - -pair_style sw -pair_coeff * * Si.sw Si - -thermo 10 - -fix 1 all nve -fix 2 all langevin ${thi} ${thi} 0.1 48278 -fix 2 all langevin 2400 ${thi} 0.1 48278 -fix 2 all langevin 2400 2400 0.1 48278 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 -Memory usage per processor = 2.0318 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 2.32818 on 1 procs for 1000 steps with 511 atoms - -Pair time (%) = 2.24292 (96.338) -Neigh time (%) = 0.038924 (1.67186) -Comm time (%) = 0.00952697 (0.409203) -Outpt time (%) = 0.00082469 (0.0354221) -Other time (%) = 0.0359831 (1.54555) - -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] -# [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 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 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 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 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 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 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 neb_style fire neb_log log.neb -Memory usage per processor = 4.28247 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 0.0572851 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 (%) = 2.29757 (4010.76) -Neigh time (%) = 0.0402651 (70.289) -Comm time (%) = 0.00998044 (17.4224) -Outpt time (%) = 0.000959635 (1.67519) -Other time (%) = -2.29149 (-4000.14) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 - 1160 0.045546186 -2210.3303 -2210.3303 -2888.8827 2888.8827 - 1170 0.22408906 -2210.342 -2210.342 -2849.8485 2849.8485 - 1180 0.32576846 -2210.3587 -2210.3587 -2889.0302 2889.0302 - 1190 1.6466557 -2210.2953 -2210.2953 -2853.5307 2853.5307 - 1200 1.62901 -2210.3667 -2210.3667 -2872.4503 2872.4503 - 1210 0.098334254 -2210.3767 -2210.3767 -2882.5374 2882.5374 - 1220 0.099325856 -2210.3776 -2210.3776 -2869.2007 2869.2007 - 1230 0.24054943 -2210.3781 -2210.3781 -2865.9151 2865.9151 - 1240 0.21405435 -2210.3783 -2210.3783 -2903.1924 2903.1924 - 1250 0.011952849 -2210.3557 -2210.3557 -2955.1853 2955.1853 - 1260 0.020229835 -2210.3779 -2210.3779 -2911.9658 2911.9658 - 1270 0.045461562 -2210.3796 -2210.3796 -2876.6379 2876.6379 - 1280 0.061069517 -2210.366 -2210.366 -2946.7737 2946.7737 - 1290 0.091391588 -2210.3795 -2210.3795 -2898.9097 2898.9097 - 1300 0.0073476116 -2210.38 -2210.38 -2887.8397 2887.8397 - 1310 0.00027778199 -2210.3796 -2210.3796 -2898.5456 2898.5456 - 1320 2.0186862e-05 -2210.38 -2210.38 -2889.6673 2889.6673 - 1330 9.4409234e-06 -2210.38 -2210.38 -2886.868 2886.868 - 1340 0.00011717411 -2210.38 -2210.38 -2885.2476 2885.2476 - 1350 0.0002291281 -2210.38 -2210.38 -2887.003 2887.003 -Loop time of 0.207195 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2210.32771293 -2210.37998452 -2210.379989 - Force two-norm initial, final = 0.761559 0.0217685 - Force max component initial, final = 0.141109 0.0111734 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.185635 (89.5944) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00158811 (0.766479) -Outpt time (%) = 0.0014019 (0.676609) -Other time (%) = 0.0185699 (8.96254) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1350 0 -2210.38 -2210.38 -2887.0046 2887.0046 - 1360 3.4226151e-05 -2210.38 -2210.38 -2887.2528 2887.2528 - 1365 8.5273308e-05 -2210.38 -2210.38 -2887.8494 2887.8494 -Loop time of 0.0162449 on 1 procs for 15 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.379989 -2210.37999352 -2210.37999417 - Force two-norm initial, final = 0.0217685 0.00819984 - Force max component initial, final = 0.0111734 0.00419214 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 15 15 - -Pair time (%) = 0.0149157 (91.8178) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000126362 (0.777856) -Outpt time (%) = 6.79493e-05 (0.418281) -Other time (%) = 0.00113487 (6.98603) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14232 ave 14232 max 14232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14232 -Ave neighs/atom = 27.8513 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 - 1560 0.017553826 -2213.2378 -2213.2378 -3395.5076 3395.5076 - 1570 0.18840366 -2213.247 -2213.247 -3389.484 3389.484 - 1580 0.71975322 -2213.2878 -2213.2878 -3386.1174 3386.1174 - 1590 0.17099262 -2213.3318 -2213.3318 -3385.0303 3385.0303 - 1600 0.00030807027 -2213.3329 -2213.3329 -3385.0577 3385.0577 - 1610 0.010638043 -2213.3335 -2213.3335 -3383.4929 3383.4929 - 1620 0.04133535 -2213.3359 -2213.3359 -3383.8146 3383.8146 - 1630 0.00025979093 -2213.3363 -2213.3363 -3383.9564 3383.9564 - 1640 0.0028240133 -2213.3365 -2213.3365 -3383.1854 3383.1854 - 1650 0.0003080049 -2213.337 -2213.337 -3383.2463 3383.2463 - 1660 0.00024316945 -2213.337 -2213.337 -3383.4398 3383.4398 - 1670 0.0021452615 -2213.3371 -2213.3371 -3383.4536 3383.4536 - 1680 0.0013817777 -2213.3374 -2213.3374 -3383.4174 3383.4174 -Loop time of 0.131215 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23675492 -2213.33734116 -2213.33736215 - Force two-norm initial, final = 0.469509 0.00903333 - Force max component initial, final = 0.0569166 0.000708199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.114941 (87.5977) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104594 (0.79712) -Outpt time (%) = 0.00079608 (0.606698) -Other time (%) = 0.0144317 (10.9985) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1680 0 -2213.3374 -2213.3374 -3383.4269 3383.4269 - 1681 5.3204055e-08 -2213.3374 -2213.3374 -3383.4269 3383.4269 -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 = - -2213.33736215 -2213.33736215 -2213.33736215 - Force two-norm initial, final = 0.00903333 0.00903333 - Force max component initial, final = 0.000708199 0.000708199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185823 (86.5135) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.732601) -Outpt time (%) = 0 (0) -Other time (%) = 0.000273943 (12.7539) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 - 1960 0.013861641 -2210.3209 -2210.3209 -2987.1748 2987.1748 - 1970 0.093792212 -2210.3255 -2210.3255 -3002.387 3002.387 - 1980 0.011635204 -2210.3308 -2210.3308 -2996.1387 2996.1387 - 1990 0.00027978743 -2210.337 -2210.337 -2987.537 2987.537 - 2000 0.058574477 -2210.3397 -2210.3397 -2986.8033 2986.8033 - 2010 0.0016154609 -2210.3515 -2210.3515 -2974.0646 2974.0646 - 2020 0.066783969 -2210.3559 -2210.3559 -2966.1412 2966.1412 - 2030 7.0632173e-05 -2210.3589 -2210.3589 -2961.3173 2961.3173 - 2040 0.012923444 -2210.3595 -2210.3595 -2959.2601 2959.2601 - 2050 0.062253153 -2210.3637 -2210.3637 -2944.6213 2944.6213 - 2060 0.00011308861 -2210.3663 -2210.3663 -2925.7193 2925.7193 - 2070 7.8462036e-05 -2210.3664 -2210.3664 -2925.3413 2925.3413 - 2080 9.313444e-06 -2210.3665 -2210.3665 -2924.6479 2924.6479 - 2090 0.00030497145 -2210.3665 -2210.3665 -2924.3389 2924.3389 - 2100 0.0015156372 -2210.3666 -2210.3666 -2920.7061 2920.7061 - 2110 8.2443083e-06 -2210.3666 -2210.3666 -2918.6538 2918.6538 - 2120 0.00024131981 -2210.3666 -2210.3666 -2918.0428 2918.0428 - 2130 0.0010699525 -2210.3667 -2210.3667 -2912.9843 2912.9843 - 2134 2.7296435e-05 -2210.3667 -2210.3667 -2911.8308 2911.8308 -Loop time of 0.18685 on 1 procs for 184 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.32008703 -2210.36673131 -2210.36673191 - Force two-norm initial, final = 0.420868 0.00515073 - Force max component initial, final = 0.164469 0.00106042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 184 184 - -Pair time (%) = 0.170303 (91.1444) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00148606 (0.795324) -Outpt time (%) = 0.001194 (0.639015) -Other time (%) = 0.0138667 (7.42128) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14222 ave 14222 max 14222 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14222 -Ave neighs/atom = 27.8317 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2134 0 -2210.3667 -2210.3667 -2911.831 2911.831 - 2135 1.7297653e-08 -2210.3667 -2210.3667 -2911.831 2911.831 -Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.36673191 -2210.36673191 -2210.36673191 - Force two-norm initial, final = 0.00515073 0.00515073 - Force max component initial, final = 0.00106042 0.00106042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0019598 (89.523) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.718798) -Outpt time (%) = 0 (0) -Other time (%) = 0.000213623 (9.75822) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.3234 -2213.3234 -3384.2624 3384.2624 - 2360 0.021147041 -2213.3247 -2213.3247 -3384.1653 3384.1653 - 2370 0.11096211 -2213.3304 -2213.3304 -3383.1015 3383.1015 - 2380 0.07433347 -2213.3334 -2213.3334 -3383.0791 3383.0791 - 2390 0.00028879764 -2213.335 -2213.335 -3383.6045 3383.6045 - 2400 0.018265242 -2213.3361 -2213.3361 -3383.2468 3383.2468 - 2410 0.014442352 -2213.3359 -2213.3359 -3382.5336 3382.5336 - 2420 0.0023103136 -2213.3369 -2213.3369 -3383.5229 3383.5229 - 2430 0.0071629319 -2213.3373 -2213.3373 -3383.4714 3383.4714 - 2440 0.0019261358 -2213.3373 -2213.3373 -3383.5031 3383.5031 - 2450 0.00078060631 -2213.3373 -2213.3373 -3383.3638 3383.3638 - 2460 0.00094126202 -2213.3373 -2213.3373 -3383.6061 3383.6061 - 2470 5.74295e-05 -2213.3374 -2213.3374 -3383.4876 3383.4876 - 2480 0.00022803071 -2213.3374 -2213.3374 -3383.3061 3383.3061 - 2490 6.098431e-05 -2213.3374 -2213.3374 -3383.3865 3383.3865 - 2500 0.00021613268 -2213.3374 -2213.3374 -3383.4454 3383.4454 - 2505 6.6755188e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914 -Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32344578 -2213.33738474 -2213.33738533 - Force two-norm initial, final = 0.528632 0.0022528 - Force max component initial, final = 0.0645645 0.000205983 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.136355 (88.2548) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00125432 (0.811851) -Outpt time (%) = 0.00100398 (0.649821) -Other time (%) = 0.0158882 (10.2836) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2505 0 -2213.3374 -2213.3374 -3383.3919 3383.3919 - 2506 3.308969e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919 -Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738533 -2213.33738533 -2213.33738533 - Force two-norm initial, final = 0.0022528 0.0022528 - Force max component initial, final = 0.000205983 0.000205983 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018611 (86.8105) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.800712) -Outpt time (%) = 0 (0) -Other time (%) = 0.000265598 (12.3888) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 - 2810 0.055196749 -2210.2823 -2210.2823 -2896.5061 2896.5061 - 2820 0.42334092 -2210.3027 -2210.3027 -2883.5601 2883.5601 - 2830 0.032665693 -2210.3133 -2210.3133 -2879.5314 2879.5314 - 2840 0.29048201 -2210.3287 -2210.3287 -2883.4205 2883.4205 - 2850 0.041240012 -2210.3444 -2210.3444 -2886.0946 2886.0946 - 2860 0.0048994194 -2210.352 -2210.352 -2885.7211 2885.7211 - 2870 0.07808985 -2210.3569 -2210.3569 -2889.2821 2889.2821 - 2880 5.3891409e-05 -2210.3618 -2210.3618 -2891.9553 2891.9553 - 2890 0.0090531794 -2210.3624 -2210.3624 -2893.3718 2893.3718 - 2900 7.7295186e-05 -2210.3648 -2210.3648 -2896.7351 2896.7351 - 2910 0.00088421571 -2210.3649 -2210.3649 -2896.2499 2896.2499 - 2920 0.010484186 -2210.3655 -2210.3655 -2897.499 2897.499 - 2930 2.4767438e-05 -2210.3667 -2210.3667 -2902.7969 2902.7969 - 2940 0.00010008692 -2210.3667 -2210.3667 -2902.9066 2902.9066 - 2950 7.1077893e-06 -2210.3667 -2210.3667 -2903.5861 2903.5861 - 2956 7.606203e-05 -2210.3667 -2210.3667 -2903.7449 2903.7449 -Loop time of 0.158588 on 1 procs for 156 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.27913224 -2210.36673821 -2210.3667393 - Force two-norm initial, final = 0.825084 0.00489118 - Force max component initial, final = 0.110945 0.000655369 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 156 156 - -Pair time (%) = 0.145183 (91.5469) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00125718 (0.792733) -Outpt time (%) = 0.00101614 (0.640741) -Other time (%) = 0.0111322 (7.01959) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2956 0 -2210.3667 -2210.3667 -2903.7455 2903.7455 - 2957 1.5598239e-08 -2210.3667 -2210.3667 -2903.7455 2903.7455 -Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2210.3667393 -2210.3667393 -2210.3667393 - Force two-norm initial, final = 0.00489118 0.00489118 - Force max component initial, final = 0.000655369 0.000655369 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00196528 (90.692) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.781164) -Outpt time (%) = 0 (0) -Other time (%) = 0.000184774 (8.52679) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14230 ave 14230 max 14230 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14230 -Ave neighs/atom = 27.8474 -Neighbor list builds = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1600 0 -2213.3006 -2213.3006 -3388.355 3388.355 - 1610 0.024904334 -2213.302 -2213.302 -3388.0528 3388.0528 - 1620 0.17393521 -2213.3116 -2213.3116 -3385.3608 3385.3608 - 1630 0.2853863 -2213.3253 -2213.3253 -3382.7654 3382.7654 - 1640 0.084084125 -2213.3077 -2213.3077 -3389.125 3389.125 - 1650 0.092294549 -2213.3356 -2213.3356 -3383.3091 3383.3091 - 1660 0.01116176 -2213.3362 -2213.3362 -3383.3982 3383.3982 - 1670 0.0001987559 -2213.337 -2213.337 -3383.5766 3383.5766 - 1680 0.00011721262 -2213.3372 -2213.3372 -3383.3141 3383.3141 - 1690 0.0010207951 -2213.3373 -2213.3373 -3383.3875 3383.3875 - 1700 0.0015522902 -2213.3373 -2213.3373 -3383.4571 3383.4571 - 1710 4.5862252e-05 -2213.3374 -2213.3374 -3383.4051 3383.4051 - 1719 0.00027787844 -2213.3374 -2213.3374 -3383.4055 3383.4055 -Loop time of 0.119257 on 1 procs for 119 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30055148 -2213.33737714 -2213.33737981 - Force two-norm initial, final = 0.56712 0.00690725 - Force max component initial, final = 0.0597908 0.000629412 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 119 119 - -Pair time (%) = 0.105001 (88.0458) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000971079 (0.814273) -Outpt time (%) = 0.000755072 (0.633145) -Other time (%) = 0.0125301 (10.5068) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1719 0 -2213.3374 -2213.3374 -3383.4074 3383.4074 - 1720 3.110711e-08 -2213.3374 -2213.3374 -3383.4074 3383.4074 - 1730 4.8974483e-06 -2213.3374 -2213.3374 -3383.407 3383.407 - 1740 3.9267885e-05 -2213.3374 -2213.3374 -3383.4039 3383.4039 - 1750 0.0001017705 -2213.3374 -2213.3374 -3383.3961 3383.3961 - 1760 1.3224388e-05 -2213.3374 -2213.3374 -3383.3928 3383.3928 - 1770 2.1498068e-07 -2213.3374 -2213.3374 -3383.395 3383.395 - 1780 1.3730472e-06 -2213.3374 -2213.3374 -3383.3939 3383.3939 - 1790 7.310121e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 - 1800 4.3321842e-07 -2213.3374 -2213.3374 -3383.3943 3383.3943 - 1810 2.7572734e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 1820 7.3132811e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 1830 1.1486682e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1840 7.674849e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1850 6.7243141e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1860 2.8260498e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1870 1.0348422e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1880 3.4183831e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1890 4.4309163e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1900 3.0520164e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1910 3.5416723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 1919 1.0442036e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33737981 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.00690725 3.52795e-06 - Force max component initial, final = 0.000629412 3.04112e-07 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.17532 (87.6357) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00159597 (0.797764) -Outpt time (%) = 0.00140595 (0.702781) -Other time (%) = 0.0217335 (10.8637) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.3239 -2213.3239 -3386.1773 3386.1773 - 1660 0.0073195324 -2213.3243 -2213.3243 -3385.9042 3385.9042 - 1670 0.034808767 -2213.3262 -2213.3262 -3383.8619 3383.8619 - 1680 0.086260095 -2213.3306 -2213.3306 -3385.0112 3385.0112 - 1690 0.23287764 -2213.3364 -2213.3364 -3382.4189 3382.4189 - 1700 0.00022645346 -2213.3367 -2213.3367 -3383.6451 3383.6451 - 1710 0.0024220359 -2213.3369 -2213.3369 -3383.163 3383.163 - 1720 0.0091637283 -2213.3371 -2213.3371 -3383.5561 3383.5561 - 1730 7.9032073e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277 - 1740 0.00059108847 -2213.3372 -2213.3372 -3383.3729 3383.3729 - 1750 0.0033651771 -2213.3373 -2213.3373 -3383.4476 3383.4476 - 1760 0.00032229209 -2213.3374 -2213.3374 -3383.3983 3383.3983 - 1770 2.0327355e-05 -2213.3374 -2213.3374 -3383.4045 3383.4045 - 1778 6.2624972e-05 -2213.3374 -2213.3374 -3383.3969 3383.3969 -Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32390268 -2213.33737673 -2213.33737751 - Force two-norm initial, final = 0.312392 0.00416702 - Force max component initial, final = 0.0388694 0.000332204 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.11267 (87.2443) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103927 (0.804741) -Outpt time (%) = 0.000793695 (0.614587) -Other time (%) = 0.0146401 (11.3363) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1778 0 -2213.3374 -2213.3374 -3383.3973 3383.3973 - 1779 1.1321371e-08 -2213.3374 -2213.3374 -3383.3973 3383.3973 -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 = - -2213.33737751 -2213.33737751 -2213.33737751 - Force two-norm initial, final = 0.00416702 0.00416702 - Force max component initial, final = 0.000332204 0.000332204 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (86.1361) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.699301) -Outpt time (%) = 0 (0) -Other time (%) = 0.000282764 (13.1646) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.2886 -2213.2886 -3394.8999 3394.8999 - 1710 0.0160429 -2213.2896 -2213.2896 -3394.1275 3394.1275 - 1720 0.15052697 -2213.2972 -2213.2972 -3387.9759 3387.9759 - 1730 0.46170608 -2213.3232 -2213.3232 -3386.2036 3386.2036 - 1740 0.23385306 -2213.3308 -2213.3308 -3382.6129 3382.6129 - 1750 0.00048817691 -2213.3326 -2213.3326 -3383.0056 3383.0056 - 1760 0.017512121 -2213.3336 -2213.3336 -3381.7248 3381.7248 - 1770 0.058785624 -2213.3369 -2213.3369 -3382.9073 3382.9073 - 1780 0.00018314105 -2213.337 -2213.337 -3383.3961 3383.3961 - 1790 0.001917536 -2213.3371 -2213.3371 -3383.2239 3383.2239 - 1800 0.0049773631 -2213.3373 -2213.3373 -3383.5606 3383.5606 - 1810 0.00047592996 -2213.3374 -2213.3374 -3383.4259 3383.4259 - 1820 0.00012077354 -2213.3374 -2213.3374 -3383.4429 3383.4429 - 1829 0.00032431061 -2213.3374 -2213.3374 -3383.4122 3383.4122 -Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28864614 -2213.33736935 -2213.33737237 - Force two-norm initial, final = 0.451586 0.00577365 - Force max component initial, final = 0.0517507 0.000818055 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.114317 (86.3215) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104642 (0.790154) -Outpt time (%) = 0.000812054 (0.613184) -Other time (%) = 0.0162563 (12.2752) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1829 0 -2213.3374 -2213.3374 -3383.4144 3383.4144 - 1830 2.1734533e-08 -2213.3374 -2213.3374 -3383.4144 3383.4144 -Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737237 -2213.33737237 -2213.33737237 - Force two-norm initial, final = 0.00577365 0.00577365 - Force max component initial, final = 0.000818055 0.000818055 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198388 (86.5599) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.696973) -Outpt time (%) = 0 (0) -Other time (%) = 0.000292063 (12.7432) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1650 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 - 1660 0.028681846 -2213.292 -2213.292 -3384.1664 3384.1664 - 1670 0.16883815 -2213.3007 -2213.3007 -3384.9638 3384.9638 - 1680 0.34191519 -2213.3183 -2213.3183 -3381.3142 3381.3142 - 1690 0.075198166 -2213.3293 -2213.3293 -3382.3171 3382.3171 - 1700 0.029127506 -2213.3311 -2213.3311 -3384.3679 3384.3679 - 1710 0.010502292 -2213.3317 -2213.3317 -3383.9809 3383.9809 - 1720 0.038083824 -2213.3337 -2213.3337 -3383.8479 3383.8479 - 1730 7.0533167e-05 -2213.3357 -2213.3357 -3383.8304 3383.8304 - 1740 0.0035774877 -2213.3359 -2213.3359 -3383.2554 3383.2554 - 1750 0.016630978 -2213.3367 -2213.3367 -3382.7199 3382.7199 - 1760 0.00088001615 -2213.3369 -2213.3369 -3383.6241 3383.6241 - 1770 0.0029331969 -2213.3371 -2213.3371 -3383.4271 3383.4271 - 1780 0.00061575894 -2213.3371 -2213.3371 -3383.2461 3383.2461 - 1790 0.0003319294 -2213.3372 -2213.3372 -3383.4444 3383.4444 - 1800 2.3467317e-05 -2213.3373 -2213.3373 -3383.595 3383.595 - 1810 2.4569194e-05 -2213.3373 -2213.3373 -3383.366 3383.366 - 1820 0.00027932729 -2213.3373 -2213.3373 -3383.4321 3383.4321 - 1822 0.0004309948 -2213.3373 -2213.3373 -3383.399 3383.399 -Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29035342 -2213.33730345 -2213.33730849 - Force two-norm initial, final = 0.613581 0.00968487 - Force max component initial, final = 0.0647895 0.000524498 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 172 172 - -Pair time (%) = 0.151395 (86.6112) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00135231 (0.773642) -Outpt time (%) = 0.00114584 (0.655522) -Other time (%) = 0.0209053 (11.9597) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1822 0 -2213.3373 -2213.3373 -3383.402 3383.402 - 1823 6.1155662e-08 -2213.3373 -2213.3373 -3383.402 3383.402 -Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33730849 -2213.33730849 -2213.33730849 - Force two-norm initial, final = 0.00968487 0.00968487 - Force max component initial, final = 0.000524498 0.000524498 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (83.9827) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.779221) -Outpt time (%) = 0 (0) -Other time (%) = 0.000335693 (15.2381) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.2885 -2213.2885 -3393.6273 3393.6273 - 1710 0.016881612 -2213.2895 -2213.2895 -3393.062 3393.062 - 1720 0.16804598 -2213.2977 -2213.2977 -3388.326 3388.326 - 1730 0.43382952 -2213.3222 -2213.3222 -3384.7315 3384.7315 - 1740 0.059405884 -2213.3314 -2213.3314 -3385.5995 3385.5995 - 1750 0.018813582 -2213.3324 -2213.3324 -3382.5191 3382.5191 - 1760 0.0014850506 -2213.3345 -2213.3345 -3384.8486 3384.8486 - 1770 0.00079010163 -2213.3347 -2213.3347 -3383.1425 3383.1425 - 1780 0.0091134365 -2213.3353 -2213.3353 -3383.721 3383.721 - 1790 0.030375811 -2213.3371 -2213.3371 -3382.0801 3382.0801 - 1800 0.00072029968 -2213.3372 -2213.3372 -3383.5096 3383.5096 - 1810 0.00013952465 -2213.3372 -2213.3372 -3383.4199 3383.4199 - 1820 0.00099292041 -2213.3373 -2213.3373 -3383.3641 3383.3641 - 1830 0.00033341994 -2213.3374 -2213.3374 -3383.148 3383.148 - 1838 0.00018358252 -2213.3374 -2213.3374 -3383.3902 3383.3902 -Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28850602 -2213.33737525 -2213.33737621 - Force two-norm initial, final = 0.461338 0.0045987 - Force max component initial, final = 0.0845326 0.000569713 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.122032 (87.6282) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111032 (0.797291) -Outpt time (%) = 0.000864267 (0.62061) -Other time (%) = 0.0152545 (10.9539) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1838 0 -2213.3374 -2213.3374 -3383.3915 3383.3915 - 1839 1.3788561e-08 -2213.3374 -2213.3374 -3383.3915 3383.3915 -Loop time of 0.00230813 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737621 -2213.33737621 -2213.33737621 - Force two-norm initial, final = 0.0045987 0.0045987 - Force max component initial, final = 0.000569713 0.000569713 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198293 (85.9105) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.650759) -Outpt time (%) = 0 (0) -Other time (%) = 0.000310183 (13.4387) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.2882 -2213.2882 -3394.5698 3394.5698 - 1760 0.016308859 -2213.2892 -2213.2892 -3393.883 3393.883 - 1770 0.16485541 -2213.2972 -2213.2972 -3388.2409 3388.2409 - 1780 0.43511913 -2213.322 -2213.322 -3385.2498 3385.2498 - 1790 0.056499427 -2213.3313 -2213.3313 -3386.2547 3386.2547 - 1800 0.019943421 -2213.3323 -2213.3323 -3382.2196 3382.2196 - 1810 0.0018598279 -2213.3344 -2213.3344 -3385.2158 3385.2158 - 1820 0.00085022238 -2213.3347 -2213.3347 -3383.0435 3383.0435 - 1830 0.0092655488 -2213.3352 -2213.3352 -3383.7906 3383.7906 - 1840 0.031464521 -2213.3371 -2213.3371 -3381.8223 3381.8223 - 1850 0.00087205709 -2213.3372 -2213.3372 -3383.5217 3383.5217 - 1860 0.00014872844 -2213.3372 -2213.3372 -3383.414 3383.414 - 1870 0.0010147104 -2213.3373 -2213.3373 -3383.3513 3383.3513 - 1880 0.00041102962 -2213.3374 -2213.3374 -3383.0959 3383.0959 - 1888 0.00022233823 -2213.3374 -2213.3374 -3383.3922 3383.3922 -Loop time of 0.13923 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28822947 -2213.33737487 -2213.33737599 - Force two-norm initial, final = 0.453321 0.00464768 - Force max component initial, final = 0.0773247 0.000570748 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.122034 (87.6491) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112319 (0.806715) -Outpt time (%) = 0.000859976 (0.617666) -Other time (%) = 0.015213 (10.9265) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1888 0 -2213.3374 -2213.3374 -3383.3937 3383.3937 - 1889 1.4083834e-08 -2213.3374 -2213.3374 -3383.3937 3383.3937 -Loop time of 0.00216413 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737599 -2213.33737599 -2213.33737599 - Force two-norm initial, final = 0.00464768 0.00464768 - Force max component initial, final = 0.000570748 0.000570748 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (85.4908) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.749146) -Outpt time (%) = 0 (0) -Other time (%) = 0.000297785 (13.7601) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2882 -2213.2882 -3395.5242 3395.5242 - 1810 0.016168601 -2213.2891 -2213.2891 -3394.7048 3394.7048 - 1820 0.16263152 -2213.297 -2213.297 -3388.0778 3388.0778 - 1830 0.43493997 -2213.322 -2213.322 -3385.8481 3385.8481 - 1840 0.055282571 -2213.3312 -2213.3312 -3386.9723 3386.9723 - 1850 0.021086274 -2213.3323 -2213.3323 -3381.8708 3381.8708 - 1860 0.0024184997 -2213.3344 -2213.3344 -3385.6174 3385.6174 - 1870 0.0009253802 -2213.3347 -2213.3347 -3382.9241 3382.9241 - 1880 0.0092641356 -2213.3353 -2213.3353 -3383.8684 3383.8684 - 1890 0.032466369 -2213.337 -2213.337 -3381.5929 3381.5929 - 1900 0.0010810426 -2213.3372 -2213.3372 -3383.5312 3383.5312 - 1910 0.00016035014 -2213.3372 -2213.3372 -3383.4081 3383.4081 - 1920 0.0010286063 -2213.3373 -2213.3373 -3383.3397 3383.3397 - 1930 0.00053386217 -2213.3374 -2213.3374 -3383.0468 3383.0468 - 1938 0.00028508072 -2213.3374 -2213.3374 -3383.3939 3383.3939 -Loop time of 0.139102 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28819682 -2213.33737452 -2213.33737591 - Force two-norm initial, final = 0.451708 0.00467943 - Force max component initial, final = 0.0699404 0.000568692 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.12211 (87.7844) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110364 (0.793403) -Outpt time (%) = 0.000868797 (0.624576) -Other time (%) = 0.0150197 (10.7976) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1938 0 -2213.3374 -2213.3374 -3383.3959 3383.3959 - 1939 1.4276951e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959 -Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737591 -2213.33737591 -2213.33737591 - Force two-norm initial, final = 0.00467943 0.00467943 - Force max component initial, final = 0.000568692 0.000568692 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (86.251) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.778037) -Outpt time (%) = 0 (0) -Other time (%) = 0.000278234 (12.971) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2899 -2213.2899 -3395.9363 3395.9363 - 1860 0.017143071 -2213.2909 -2213.2909 -3395.0207 3395.0207 - 1870 0.16063817 -2213.2987 -2213.2987 -3387.7038 3387.7038 - 1880 0.42459925 -2213.3229 -2213.3229 -3386.4452 3386.4452 - 1890 0.058745744 -2213.3315 -2213.3315 -3387.4914 3387.4914 - 1900 0.021025219 -2213.3327 -2213.3327 -3381.5502 3381.5502 - 1910 0.0035099958 -2213.3346 -2213.3346 -3385.8758 3385.8758 - 1920 0.0010406631 -2213.335 -2213.335 -3382.8002 3382.8002 - 1930 0.0085156127 -2213.3355 -2213.3355 -3383.927 3383.927 - 1940 0.032510616 -2213.337 -2213.337 -3381.7368 3381.7368 - 1950 0.0015812365 -2213.3372 -2213.3372 -3383.5168 3383.5168 - 1960 0.00018830572 -2213.3372 -2213.3372 -3383.409 3383.409 - 1970 0.00099538246 -2213.3373 -2213.3373 -3383.3487 3383.3487 - 1980 0.00096989848 -2213.3373 -2213.3373 -3383.0774 3383.0774 - 1988 0.00052399385 -2213.3374 -2213.3374 -3383.3915 3383.3915 -Loop time of 0.139008 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28985687 -2213.33737411 -2213.33737642 - Force two-norm initial, final = 0.466853 0.00460811 - Force max component initial, final = 0.0685554 0.000552493 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.121938 (87.7203) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113368 (0.81555) -Outpt time (%) = 0.000859022 (0.617966) -Other time (%) = 0.0150771 (10.8462) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1988 0 -2213.3374 -2213.3374 -3383.3951 3383.3951 - 1989 1.3845067e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951 -Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737642 -2213.33737642 -2213.33737642 - Force two-norm initial, final = 0.00460811 0.00460811 - Force max component initial, final = 0.000552493 0.000552493 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (84.8737) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.787488) -Outpt time (%) = 0 (0) -Other time (%) = 0.000312567 (14.3388) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.2887 -2213.2887 -3394.8138 3394.8138 - 1910 0.016298082 -2213.2897 -2213.2897 -3394.0656 3394.0656 - 1920 0.15768181 -2213.2973 -2213.2973 -3387.9985 3387.9985 - 1930 0.44883133 -2213.3235 -2213.3235 -3386.1246 3386.1246 - 1940 0.045387276 -2213.3318 -2213.3318 -3386.6586 3386.6586 - 1950 0.022872777 -2213.3331 -2213.3331 -3381.8144 3381.8144 - 1960 0.0048130855 -2213.3349 -2213.3349 -3385.3605 3385.3605 - 1970 0.0012392897 -2213.3353 -2213.3353 -3382.9047 3382.9047 - 1980 0.007681868 -2213.3357 -2213.3357 -3383.8091 3383.8091 - 1990 0.033033827 -2213.3369 -2213.3369 -3382.5727 3382.5727 - 2000 0.0024691094 -2213.3372 -2213.3372 -3383.4779 3383.4779 - 2010 0.00024732355 -2213.3372 -2213.3372 -3383.4362 3383.4362 - 2020 0.00096047687 -2213.3373 -2213.3373 -3383.3959 3383.3959 - 2030 0.0018296656 -2213.3373 -2213.3373 -3383.2618 3383.2618 - 2038 0.0010109569 -2213.3374 -2213.3374 -3383.3807 3383.3807 -Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28870784 -2213.33737273 -2213.33737687 - Force two-norm initial, final = 0.455311 0.00465063 - Force max component initial, final = 0.0524376 0.00060193 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.122099 (87.2674) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111127 (0.794253) -Outpt time (%) = 0.000863791 (0.617373) -Other time (%) = 0.0158396 (11.321) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2038 0 -2213.3374 -2213.3374 -3383.3877 3383.3877 - 2039 1.4101703e-08 -2213.3374 -2213.3374 -3383.3877 3383.3877 -Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737687 -2213.33737687 -2213.33737687 - Force two-norm initial, final = 0.00465063 0.00465063 - Force max component initial, final = 0.00060193 0.00060193 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186324 (85.4659) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.776465) -Outpt time (%) = 0 (0) -Other time (%) = 0.000299931 (13.7577) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1700 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 - 1710 0.013963578 -2213.3091 -2213.3091 -3384.093 3384.093 - 1720 0.094960087 -2213.314 -2213.314 -3384.1906 3384.1906 - 1730 0.22251373 -2213.3261 -2213.3261 -3382.2701 3382.2701 - 1740 0.087260634 -2213.3332 -2213.3332 -3382.9386 3382.9386 - 1750 0.00010071674 -2213.3343 -2213.3343 -3384.0134 3384.0134 - 1760 0.0088343893 -2213.3348 -2213.3348 -3383.9526 3383.9526 - 1770 0.028906775 -2213.3364 -2213.3364 -3383.3615 3383.3615 - 1780 0.0045284386 -2213.3369 -2213.3369 -3383.061 3383.061 - 1790 0.0023342069 -2213.337 -2213.337 -3383.3515 3383.3515 - 1800 0.0020425475 -2213.3373 -2213.3373 -3383.3114 3383.3114 - 1810 0.00012313568 -2213.3373 -2213.3373 -3383.3545 3383.3545 - 1820 0.00083569809 -2213.3373 -2213.3373 -3383.3684 3383.3684 - 1823 0.0012669047 -2213.3373 -2213.3373 -3383.3808 3383.3808 -Loop time of 0.12382 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3082919 -2213.33732928 -2213.33733914 - Force two-norm initial, final = 0.426782 0.00846375 - Force max component initial, final = 0.0429426 0.000536352 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.108517 (87.6412) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000967264 (0.781187) -Outpt time (%) = 0.000810146 (0.654295) -Other time (%) = 0.0135252 (10.9233) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1823 0 -2213.3373 -2213.3373 -3383.3895 3383.3895 - 1824 4.6706229e-08 -2213.3373 -2213.3373 -3383.3895 3383.3895 -Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733914 -2213.33733914 -2213.33733914 - Force two-norm initial, final = 0.00846375 0.00846375 - Force max component initial, final = 0.000536352 0.000536352 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (87.7064) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.859534) -Outpt time (%) = 0 (0) -Other time (%) = 0.000241041 (11.4341) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.3267 -2213.3267 -3384.6823 3384.6823 - 1760 0.0047815097 -2213.327 -2213.327 -3384.6341 3384.6341 - 1770 0.029499113 -2213.3285 -2213.3285 -3384.2272 3384.2272 - 1780 0.0002690746 -2213.332 -2213.332 -3384.3034 3384.3034 - 1790 0.00024693746 -2213.3328 -2213.3328 -3383.8802 3383.8802 - 1800 0.0097130001 -2213.3333 -2213.3333 -3383.9259 3383.9259 - 1810 0.0011306039 -2213.3345 -2213.3345 -3383.7064 3383.7064 - 1820 0.014792724 -2213.3354 -2213.3354 -3383.5174 3383.5174 - 1830 9.4028209e-05 -2213.3357 -2213.3357 -3383.6191 3383.6191 - 1840 0.0027627054 -2213.3359 -2213.3359 -3383.5567 3383.5567 - 1850 0.018776782 -2213.3369 -2213.3369 -3383.3062 3383.3062 - 1860 3.296371e-05 -2213.3373 -2213.3373 -3383.3823 3383.3823 - 1870 0.00042768055 -2213.3373 -2213.3373 -3383.395 3383.395 - 1880 1.566541e-06 -2213.3373 -2213.3373 -3383.3965 3383.3965 - 1890 7.66226e-05 -2213.3373 -2213.3373 -3383.3938 3383.3938 - 1900 0.00056892944 -2213.3374 -2213.3374 -3383.3917 3383.3917 - 1903 0.00076325889 -2213.3374 -2213.3374 -3383.3903 3383.3903 -Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32670815 -2213.33737431 -2213.33737963 - Force two-norm initial, final = 0.250461 0.004418 - Force max component initial, final = 0.0268979 0.000344123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 153 153 - -Pair time (%) = 0.134904 (88.1947) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122476 (0.800693) -Outpt time (%) = 0.000998259 (0.652619) -Other time (%) = 0.0158346 (10.352) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1903 0 -2213.3374 -2213.3374 -3383.3955 3383.3955 - 1904 1.272624e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955 -Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737963 -2213.33737963 -2213.33737963 - Force two-norm initial, final = 0.004418 0.004418 - Force max component initial, final = 0.000344123 0.000344123 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184584 (86.4545) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.714685) -Outpt time (%) = 0 (0) -Other time (%) = 0.000273943 (12.8308) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2525 -2213.2525 -3392.9731 3392.9731 - 1810 0.04012873 -2213.2548 -2213.2548 -3392.8418 3392.8418 - 1820 0.26060709 -2213.2681 -2213.2681 -3390.9917 3390.9917 - 1830 0.0018542266 -2213.2959 -2213.2959 -3387.4161 3387.4161 - 1840 0.0015825886 -2213.3015 -2213.3015 -3388.0388 3388.0388 - 1850 0.07479077 -2213.3053 -2213.3053 -3386.8875 3386.8875 - 1860 0.007433788 -2213.3148 -2213.3148 -3386.1873 3386.1873 - 1870 0.11633727 -2213.3221 -2213.3221 -3384.4724 3384.4724 - 1880 0.0003904346 -2213.3248 -2213.3248 -3384.8651 3384.8651 - 1890 0.022596406 -2213.326 -2213.326 -3384.6219 3384.6219 - 1900 0.11331994 -2213.3331 -2213.3331 -3383.1101 3383.1101 - 1910 0.00063277789 -2213.3335 -2213.3335 -3383.784 3383.784 - 1920 0.011853547 -2213.3342 -2213.3342 -3383.6684 3383.6684 - 1930 0.00057884118 -2213.3361 -2213.3361 -3383.5406 3383.5406 - 1940 0.00094924321 -2213.3362 -2213.3362 -3383.5067 3383.5067 - 1950 0.0079965979 -2213.3367 -2213.3367 -3383.3914 3383.3914 - 1960 0.00053571345 -2213.3373 -2213.3373 -3383.4274 3383.4274 - 1966 0.00017303503 -2213.3373 -2213.3373 -3383.3997 3383.3997 -Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25247143 -2213.33732764 -2213.33732898 - Force two-norm initial, final = 0.721694 0.00839746 - Force max component initial, final = 0.0962499 0.000577304 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.146635 (89.1331) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00131702 (0.800565) -Outpt time (%) = 0.00106168 (0.64535) -Other time (%) = 0.0154986 (9.42098) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3373 -2213.3373 -3383.4009 3383.4009 - 1967 4.5977419e-08 -2213.3373 -2213.3373 -3383.4009 3383.4009 -Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732898 -2213.33732898 -2213.33732898 - Force two-norm initial, final = 0.00839746 0.00839746 - Force max component initial, final = 0.000577304 0.000577304 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (87.7233) -Neigh time (%) = 0 (0) -Comm time (%) = 1.43051e-05 (0.678273) -Outpt time (%) = 0 (0) -Other time (%) = 0.000244617 (11.5985) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1750 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 - 1760 0.025204823 -2213.234 -2213.234 -3384.698 3384.698 - 1770 0.22052009 -2213.2458 -2213.2458 -3390.9118 3390.9118 - 1780 0.74249429 -2213.2854 -2213.2854 -3382.9405 3382.9405 - 1790 0.052361354 -2213.3306 -2213.3306 -3382.4948 3382.4948 - 1800 0.024449513 -2213.332 -2213.332 -3382.9719 3382.9719 - 1810 0.00040642758 -2213.3354 -2213.3354 -3383.0359 3383.0359 - 1820 0.0012928518 -2213.3358 -2213.3358 -3383.7297 3383.7297 - 1830 0.0089163394 -2213.3363 -2213.3363 -3383.5515 3383.5515 - 1840 0.002685045 -2213.3364 -2213.3364 -3383.3509 3383.3509 - 1850 0.00085478901 -2213.3367 -2213.3367 -3383.4599 3383.4599 - 1860 0.00010393806 -2213.3369 -2213.3369 -3383.5075 3383.5075 - 1870 0.0001029537 -2213.337 -2213.337 -3383.4269 3383.4269 - 1880 0.0013158087 -2213.3371 -2213.3371 -3383.4224 3383.4224 - 1889 0.0045710286 -2213.3373 -2213.3373 -3383.3892 3383.3892 -Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.23252773 -2213.33729126 -2213.33732728 - Force two-norm initial, final = 0.565454 0.00890102 - Force max component initial, final = 0.0740596 0.000657619 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122485 (88.9026) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111914 (0.812299) -Outpt time (%) = 0.000871181 (0.632327) -Other time (%) = 0.013299 (9.65276) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1889 0 -2213.3373 -2213.3373 -3383.4206 3383.4206 - 1890 5.165696e-08 -2213.3373 -2213.3373 -3383.4206 3383.4206 - 1892 4.648822e-07 -2213.3373 -2213.3373 -3383.4204 3383.4204 -Loop time of 0.00423717 on 1 procs for 3 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732728 -2213.33732729 -2213.3373273 - Force two-norm initial, final = 0.00890102 0.00889509 - Force max component initial, final = 0.000657619 0.000656958 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 3 3 - -Pair time (%) = 0.00370002 (87.3228) -Neigh time (%) = 0 (0) -Comm time (%) = 3.12328e-05 (0.737115) -Outpt time (%) = 7.48634e-05 (1.76682) -Other time (%) = 0.000431061 (10.1733) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.2985 -2213.2985 -3389.6701 3389.6701 - 1810 0.0074150489 -2213.299 -2213.299 -3389.4474 3389.4474 - 1820 0.06836189 -2213.3023 -2213.3023 -3387.4492 3387.4492 - 1830 0.00055606797 -2213.3159 -2213.3159 -3386.6283 3386.6283 - 1840 0.00067231252 -2213.3182 -2213.3182 -3385.4571 3385.4571 - 1850 0.039290753 -2213.3201 -2213.3201 -3385.5269 3385.5269 - 1860 0.0037498299 -2213.3252 -2213.3252 -3384.8189 3384.8189 - 1870 0.061394691 -2213.3291 -2213.3291 -3383.9445 3383.9445 - 1880 0.00020450381 -2213.3305 -2213.3305 -3384.2589 3384.2589 - 1890 0.01264336 -2213.3312 -2213.3312 -3384.0234 3384.0234 - 1900 0.057865332 -2213.335 -2213.335 -3383.2455 3383.2455 - 1910 0.00034063946 -2213.3352 -2213.3352 -3383.6266 3383.6266 - 1920 0.0065437977 -2213.3356 -2213.3356 -3383.5368 3383.5368 - 1930 0.00029901117 -2213.3367 -2213.3367 -3383.4668 3383.4668 - 1940 0.00053254013 -2213.3367 -2213.3367 -3383.4579 3383.4579 - 1950 0.0044267384 -2213.337 -2213.337 -3383.3992 3383.3992 - 1960 0.00027365754 -2213.3373 -2213.3373 -3383.4063 3383.4063 - 1966 9.8581973e-05 -2213.3374 -2213.3374 -3383.3967 3383.3967 -Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29853767 -2213.33735267 -2213.3373534 - Force two-norm initial, final = 0.307551 0.0065144 - Force max component initial, final = 0.0277577 0.000448096 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.146521 (88.7636) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00132918 (0.805229) -Outpt time (%) = 0.00106645 (0.646061) -Other time (%) = 0.0161521 (9.78508) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1966 0 -2213.3374 -2213.3374 -3383.3974 3383.3974 - 1967 2.7669287e-08 -2213.3374 -2213.3374 -3383.3974 3383.3974 -Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373534 -2213.3373534 -2213.3373534 - Force two-norm initial, final = 0.0065144 0.0065144 - Force max component initial, final = 0.000448096 0.000448096 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198698 (87.7633) -Neigh time (%) = 0 (0) -Comm time (%) = 1.85966e-05 (0.821398) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258446 (11.4153) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2668 -2213.2668 -3393.1148 3393.1148 - 1860 0.017552406 -2213.2678 -2213.2678 -3392.8007 3392.8007 - 1870 0.1613475 -2213.2756 -2213.2756 -3389.769 3389.769 - 1880 0.0010324234 -2213.2989 -2213.2989 -3387.4415 3387.4415 - 1890 0.0010752243 -2213.3035 -2213.3035 -3386.8449 3386.8449 - 1900 0.068762718 -2213.3069 -2213.3069 -3386.5285 3386.5285 - 1910 0.006383362 -2213.3158 -2213.3158 -3385.805 3385.805 - 1920 0.10904557 -2213.3227 -2213.3227 -3384.2238 3384.2238 - 1930 0.00035441487 -2213.3253 -2213.3253 -3384.7308 3384.7308 - 1940 0.021837278 -2213.3265 -2213.3265 -3384.4376 3384.4376 - 1950 0.10633696 -2213.3333 -2213.3333 -3383.1016 3383.1016 - 1960 0.00058199171 -2213.3336 -2213.3336 -3383.7799 3383.7799 - 1970 0.011393868 -2213.3343 -2213.3343 -3383.6376 3383.6376 - 1980 0.00046398435 -2213.3362 -2213.3362 -3383.5206 3383.5206 - 1990 0.00090512449 -2213.3363 -2213.3363 -3383.5017 3383.5017 - 2000 0.0076502709 -2213.3368 -2213.3368 -3383.4006 3383.4006 - 2010 0.00019786742 -2213.3373 -2213.3373 -3383.4166 3383.4166 - 2016 6.9089059e-05 -2213.3373 -2213.3373 -3383.3988 3383.3988 -Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26677965 -2213.33732955 -2213.33733051 - Force two-norm initial, final = 0.471218 0.00826064 - Force max component initial, final = 0.0964745 0.000531235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 166 166 - -Pair time (%) = 0.146545 (89.0334) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00133491 (0.811019) -Outpt time (%) = 0.0010705 (0.65038) -Other time (%) = 0.0156453 (9.50525) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2016 0 -2213.3373 -2213.3373 -3383.3993 3383.3993 - 2017 4.4491463e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993 -Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733051 -2213.33733051 -2213.33733051 - Force two-norm initial, final = 0.00826064 0.00826064 - Force max component initial, final = 0.000531235 0.000531235 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (89.597) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.831313) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197649 (9.57164) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1800 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 - 1810 0.01240184 -2213.3053 -2213.3053 -3395.9868 3395.9868 - 1820 0.097623332 -2213.3106 -2213.3106 -3383.5387 3383.5387 - 1830 0.31549316 -2213.3275 -2213.3275 -3389.3029 3389.3029 - 1840 0.13923905 -2213.3332 -2213.3332 -3390.0499 3390.0499 - 1850 0.023912489 -2213.3348 -2213.3348 -3391.4 3391.4 - 1860 0.012577399 -2213.3367 -2213.3367 -3376.9672 3376.9672 - 1870 0.0030078096 -2213.3369 -2213.3369 -3386.2586 3386.2586 - 1880 0.0060066595 -2213.3372 -2213.3372 -3384.3934 3384.3934 - 1890 0.0032733884 -2213.3373 -2213.3373 -3384.68 3384.68 - 1900 0.00026579635 -2213.3373 -2213.3373 -3382.8367 3382.8367 - 1910 0.0015902034 -2213.3374 -2213.3374 -3383.1811 3383.1811 - 1920 0.0001485116 -2213.3374 -2213.3374 -3384.0295 3384.0295 - 1930 0.00025588353 -2213.3374 -2213.3374 -3382.9138 3382.9138 - 1940 6.8929502e-05 -2213.3374 -2213.3374 -3383.2115 3383.2115 - 1945 0.00019861972 -2213.3374 -2213.3374 -3383.3585 3383.3585 -Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3045479 -2213.33737949 -2213.33738113 - Force two-norm initial, final = 0.399574 0.00415008 - Force max component initial, final = 0.0884404 0.000251327 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 145 145 - -Pair time (%) = 0.127975 (89.006) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00116253 (0.808535) -Outpt time (%) = 0.000937223 (0.651836) -Other time (%) = 0.0137076 (9.53362) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1945 0 -2213.3374 -2213.3374 -3383.3598 3383.3598 - 1946 1.1229531e-08 -2213.3374 -2213.3374 -3383.3598 3383.3598 -Loop time of 0.00209117 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738113 -2213.33738113 -2213.33738113 - Force two-norm initial, final = 0.00415008 0.00415008 - Force max component initial, final = 0.000251327 0.000251327 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184608 (88.2796) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.820887) -Outpt time (%) = 0 (0) -Other time (%) = 0.000227928 (10.8996) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.3051 -2213.3051 -3384.6926 3384.6926 - 1860 0.019927417 -2213.3063 -2213.3063 -3384.5806 3384.5806 - 1870 0.15059392 -2213.3138 -2213.3138 -3383.6752 3383.6752 - 1880 0.000510399 -2213.3254 -2213.3254 -3385.0654 3385.0654 - 1890 0.00037462273 -2213.3273 -2213.3273 -3383.7563 3383.7563 - 1900 0.021018752 -2213.3283 -2213.3283 -3384.2147 3384.2147 - 1910 0.0020010964 -2213.331 -2213.331 -3383.845 3383.845 - 1920 0.032398142 -2213.333 -2213.333 -3383.4731 3383.4731 - 1930 2.1704658e-05 -2213.3357 -2213.3357 -3383.5402 3383.5402 - 1940 0.0034460325 -2213.3359 -2213.3359 -3383.5442 3383.5442 - 1950 0.018522153 -2213.3371 -2213.3371 -3383.3426 3383.3426 - 1960 0.00012355424 -2213.3373 -2213.3373 -3383.4334 3383.4334 - 1970 3.2225334e-05 -2213.3373 -2213.3373 -3383.3872 3383.3872 - 1980 8.1215261e-06 -2213.3373 -2213.3373 -3383.4048 3383.4048 - 1990 0.00012586437 -2213.3373 -2213.3373 -3383.391 3383.391 - 2000 1.204594e-06 -2213.3374 -2213.3374 -3383.3915 3383.3915 - 2010 5.4448922e-06 -2213.3374 -2213.3374 -3383.3984 3383.3984 - 2013 1.5105294e-05 -2213.3374 -2213.3374 -3383.3968 3383.3968 -Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30513353 -2213.33737038 -2213.33737059 - Force two-norm initial, final = 0.504994 0.00463989 - Force max component initial, final = 0.0723078 0.000293799 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.14381 (89.7431) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00128865 (0.804171) -Outpt time (%) = 0.00109506 (0.683359) -Other time (%) = 0.0140526 (8.7694) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2013 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 - 2014 1.4036669e-08 -2213.3374 -2213.3374 -3383.3969 3383.3969 -Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737059 -2213.33737059 -2213.33737059 - Force two-norm initial, final = 0.00463989 0.00463989 - Force max component initial, final = 0.000293799 0.000293799 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (89.5393) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.762037) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200272 (9.69865) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.2658 -2213.2658 -3391.3565 3391.3565 - 1910 0.0095034542 -2213.2664 -2213.2664 -3391.2067 3391.2067 - 1920 0.12073576 -2213.272 -2213.272 -3389.6525 3389.6525 - 1930 0.00071503779 -2213.2975 -2213.2975 -3388.6701 3388.6701 - 1940 0.0010517142 -2213.3016 -2213.3016 -3387.5877 3387.5877 - 1950 0.070362432 -2213.3051 -2213.3051 -3386.8026 3386.8026 - 1960 0.0040571733 -2213.3168 -2213.3168 -3385.4803 3385.4803 - 1970 0.0045754014 -2213.3183 -2213.3183 -3385.4718 3385.4718 - 1980 0.064140939 -2213.3221 -2213.3221 -3384.6549 3384.6549 - 1990 0.20415121 -2213.3361 -2213.3361 -3382.0288 3382.0288 - 2000 0.00091939075 -2213.3362 -2213.3362 -3383.4294 3383.4294 - 2010 0.0005722187 -2213.3363 -2213.3363 -3383.4374 3383.4374 - 2020 0.005977161 -2213.3366 -2213.3366 -3383.4107 3383.4107 - 2030 7.1024211e-05 -2213.3373 -2213.3373 -3383.4139 3383.4139 - 2040 0.00016414029 -2213.3373 -2213.3373 -3383.4144 3383.4144 - 2050 0.0012006038 -2213.3374 -2213.3374 -3383.391 3383.391 - 2060 3.7650524e-06 -2213.3374 -2213.3374 -3383.3875 3383.3875 - 2070 1.637549e-06 -2213.3374 -2213.3374 -3383.3881 3383.3881 - 2074 5.8400518e-06 -2213.3374 -2213.3374 -3383.3888 3383.3888 -Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26583145 -2213.3373838 -2213.33738387 - Force two-norm initial, final = 0.342059 0.00247708 - Force max component initial, final = 0.0408205 0.000166626 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 174 174 - -Pair time (%) = 0.154495 (89.9003) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00140834 (0.819512) -Outpt time (%) = 0.00114322 (0.665238) -Other time (%) = 0.0148048 (8.61493) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2074 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 - 2075 4.0006204e-09 -2213.3374 -2213.3374 -3383.3889 3383.3889 -Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738387 -2213.33738387 -2213.33738387 - Force two-norm initial, final = 0.00247708 0.00247708 - Force max component initial, final = 0.000166626 0.000166626 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018487 (87.0747) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763616) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258207 (12.1617) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1850 0 -2213.2261 -2213.2261 -3403.6123 3403.6123 - 1860 0.019648474 -2213.2273 -2213.2273 -3401.8829 3401.8829 - 1870 0.1989657 -2213.2371 -2213.2371 -3388.3504 3388.3504 - 1880 0.84232444 -2213.2841 -2213.2841 -3389.3362 3389.3362 - 1890 0.17206148 -2213.3304 -2213.3304 -3389.2989 3389.2989 - 1900 0.00014896141 -2213.3319 -2213.3319 -3389.5524 3389.5524 - 1910 0.014808536 -2213.3328 -2213.3328 -3383.084 3383.084 - 1920 0.0501331 -2213.3357 -2213.3357 -3386.5783 3386.5783 - 1930 0.0041487287 -2213.3364 -2213.3364 -3384.0796 3384.0796 - 1940 5.4917465e-06 -2213.3367 -2213.3367 -3383.7474 3383.7474 - 1950 0.00094691365 -2213.3367 -2213.3367 -3383.3894 3383.3894 - 1960 0.0055158502 -2213.3371 -2213.3371 -3383.4847 3383.4847 - 1970 1.0289209e-05 -2213.3373 -2213.3373 -3382.7849 3382.7849 - 1975 0.00024069512 -2213.3374 -2213.3374 -3383.3979 3383.3979 -Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.22614685 -2213.33734926 -2213.33735061 - Force two-norm initial, final = 0.498302 0.00686804 - Force max component initial, final = 0.055075 0.000486249 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.110608 (86.4214) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000992298 (0.775312) -Outpt time (%) = 0.000801563 (0.626285) -Other time (%) = 0.0155849 (12.177) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1975 0 -2213.3374 -2213.3374 -3383.3996 3383.3996 - 1976 3.0754904e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996 -Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735061 -2213.33735061 -2213.33735061 - Force two-norm initial, final = 0.00686804 0.00686804 - Force max component initial, final = 0.000486249 0.000486249 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018518 (84.8667) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.73208) -Outpt time (%) = 0 (0) -Other time (%) = 0.000314236 (14.4012) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1900 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 - 1910 0.089626404 -2213.2851 -2213.2851 -3384.0489 3384.0489 - 1920 0.33066323 -2213.3039 -2213.3039 -3386.6992 3386.6992 - 1930 0.0045924191 -2213.3173 -2213.3173 -3384.0985 3384.0985 - 1940 0.0031678965 -2213.3234 -2213.3234 -3386.8539 3386.8539 - 1950 0.035477892 -2213.3256 -2213.3256 -3385.1171 3385.1171 - 1960 0.13932849 -2213.3331 -2213.3331 -3381.8666 3381.8666 - 1970 0.0034568294 -2213.334 -2213.334 -3383.9591 3383.9591 - 1980 0.012989332 -2213.3347 -2213.3347 -3383.3826 3383.3826 - 1990 0.0063437295 -2213.3354 -2213.3354 -3383.5383 3383.5383 - 2000 0.0027281146 -2213.3356 -2213.3356 -3383.606 3383.606 - 2010 0.011071097 -2213.3362 -2213.3362 -3383.2805 3383.2805 - 2020 4.590103e-05 -2213.3368 -2213.3368 -3383.3069 3383.3069 - 2030 1.9363198e-05 -2213.3369 -2213.3369 -3383.4824 3383.4824 - 2040 0.00060513081 -2213.3369 -2213.3369 -3383.4225 3383.4225 - 2050 0.0036319668 -2213.3371 -2213.3371 -3383.4186 3383.4186 - 2060 1.6181813e-05 -2213.3373 -2213.3373 -3383.3528 3383.3528 - 2065 0.0003602307 -2213.3373 -2213.3373 -3383.3899 3383.3899 -Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27987897 -2213.3373475 -2213.33734994 - Force two-norm initial, final = 1.09634 0.00731226 - Force max component initial, final = 0.107427 0.000555597 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.14555 (87.1331) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00132775 (0.794853) -Outpt time (%) = 0.00106931 (0.640135) -Other time (%) = 0.0190964 (11.4319) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2065 0 -2213.3373 -2213.3373 -3383.3924 3383.3924 - 2066 3.4862007e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924 -Loop time of 0.002244 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734994 -2213.33734994 -2213.33734994 - Force two-norm initial, final = 0.00731226 0.00731226 - Force max component initial, final = 0.000555597 0.000555597 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (82.4904) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.743731) -Outpt time (%) = 0 (0) -Other time (%) = 0.000376225 (16.7658) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2898 -2213.2898 -3389.0679 3389.0679 - 1960 0.015740541 -2213.2908 -2213.2908 -3388.929 3388.929 - 1970 0.14412877 -2213.2977 -2213.2977 -3387.5428 3387.5428 - 1980 0.00059745705 -2213.3138 -2213.3138 -3386.6081 3386.6081 - 1990 0.0012533432 -2213.3161 -2213.3161 -3386.3579 3386.3579 - 2000 0.042131022 -2213.3184 -2213.3184 -3385.8057 3385.8057 - 2010 0.19619317 -2213.3307 -2213.3307 -3382.6501 3382.6501 - 2020 0.00093637018 -2213.3312 -2213.3312 -3383.9804 3383.9804 - 2030 0.019056479 -2213.3324 -2213.3324 -3383.8253 3383.8253 - 2040 0.0048699874 -2213.3336 -2213.3336 -3383.7934 3383.7934 - 2050 0.00050392356 -2213.3348 -2213.3348 -3383.6443 3383.6443 - 2060 0.012045487 -2213.3356 -2213.3356 -3383.5095 3383.5095 - 2070 8.9288041e-06 -2213.3367 -2213.3367 -3383.4637 3383.4637 - 2080 0.0014557993 -2213.3368 -2213.3368 -3383.4486 3383.4486 - 2090 0.0070111422 -2213.3373 -2213.3373 -3383.3623 3383.3623 - 2100 2.2249991e-05 -2213.3374 -2213.3374 -3383.4019 3383.4019 - 2102 4.7788799e-05 -2213.3374 -2213.3374 -3383.3979 3383.3979 -Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28983178 -2213.33735952 -2213.33736003 - Force two-norm initial, final = 0.445414 0.00583668 - Force max component initial, final = 0.105566 0.00038073 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.134573 (87.4586) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121737 (0.791159) -Outpt time (%) = 0.000993013 (0.645354) -Other time (%) = 0.0170872 (11.1049) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2102 0 -2213.3374 -2213.3374 -3383.3982 3383.3982 - 2103 2.2211645e-08 -2213.3374 -2213.3374 -3383.3982 3383.3982 -Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736003 -2213.33736003 -2213.33736003 - Force two-norm initial, final = 0.00583668 0.00583668 - Force max component initial, final = 0.00038073 0.00038073 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (89.4676) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.829684) -Outpt time (%) = 0 (0) -Other time (%) = 0.000200748 (9.7027) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2064 -2213.2064 -3397.8372 3397.8372 - 2010 0.058694105 -2213.2099 -2213.2099 -3397.3947 3397.3947 - 2020 0.44626482 -2213.232 -2213.232 -3392.9321 3392.9321 - 2030 0.0020669477 -2213.2725 -2213.2725 -3388.6743 3388.6743 - 2040 0.0019009868 -2213.2811 -2213.2811 -3389.2851 3389.2851 - 2050 0.11545229 -2213.2868 -2213.2868 -3388.2087 3388.2087 - 2060 0.011280905 -2213.3016 -2213.3016 -3387.3489 3387.3489 - 2070 0.1828866 -2213.3132 -2213.3132 -3384.6914 3384.6914 - 2080 0.00061742364 -2213.3175 -2213.3175 -3385.5052 3385.5052 - 2090 0.035713059 -2213.3194 -2213.3194 -3385.0821 3385.0821 - 2100 0.17997475 -2213.3307 -2213.3307 -3382.8772 3382.8772 - 2110 0.00076084203 -2213.3365 -2213.3365 -3383.4444 3383.4444 - 2120 0.00026712017 -2213.3367 -2213.3367 -3383.4176 3383.4176 - 2130 4.7491652e-05 -2213.3367 -2213.3367 -3383.4451 3383.4451 - 2140 0.0010166969 -2213.3368 -2213.3368 -3383.4228 3383.4228 - 2150 0.0052962841 -2213.3371 -2213.3371 -3383.3775 3383.3775 - 2160 6.7349958e-06 -2213.3373 -2213.3373 -3383.3972 3383.3972 - 2170 0.00020707206 -2213.3373 -2213.3373 -3383.4096 3383.4096 - 2171 0.00026470174 -2213.3373 -2213.3373 -3383.4038 3383.4038 -Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.20642055 -2213.33733513 -2213.33733853 - Force two-norm initial, final = 0.866312 0.00767077 - Force max component initial, final = 0.239549 0.000486095 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 171 171 - -Pair time (%) = 0.151045 (90.8943) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00136709 (0.822677) -Outpt time (%) = 0.00114083 (0.686521) -Other time (%) = 0.0126235 (7.59649) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2171 0 -2213.3373 -2213.3373 -3383.4057 3383.4057 - 2172 3.8364289e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057 -Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733853 -2213.33733853 -2213.33733853 - Force two-norm initial, final = 0.00767077 0.00767077 - Force max component initial, final = 0.000486095 0.000486095 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (89.4464) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.818916) -Outpt time (%) = 0 (0) -Other time (%) = 0.000201225 (9.73472) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2905 -2213.2905 -3385.4857 3385.4857 - 2060 0.024866517 -2213.292 -2213.292 -3385.8899 3385.8899 - 2070 0.12856367 -2213.2988 -2213.2988 -3388.6205 3388.6205 - 2080 0.0013701182 -2213.3148 -2213.3148 -3385.1444 3385.1444 - 2090 0.0016507598 -2213.3175 -2213.3175 -3386.9226 3386.9226 - 2100 0.039521767 -2213.3196 -2213.3196 -3385.497 3385.497 - 2110 0.1889995 -2213.3311 -2213.3311 -3382.4598 3382.4598 - 2120 0.001589989 -2213.3318 -2213.3318 -3384.1324 3384.1324 - 2130 0.017933497 -2213.3328 -2213.3328 -3383.6687 3383.6687 - 2140 0.0054005369 -2213.334 -2213.334 -3383.715 3383.715 - 2150 0.0027041465 -2213.3342 -2213.3342 -3383.7285 3383.7285 - 2160 0.020018239 -2213.3354 -2213.3354 -3383.423 3383.423 - 2170 0.0096512154 -2213.3372 -2213.3372 -3383.3192 3383.3192 - 2180 3.1747412e-05 -2213.3372 -2213.3372 -3383.3697 3383.3697 - 2190 1.0424964e-06 -2213.3372 -2213.3372 -3383.411 3383.411 - 2200 0.00013536919 -2213.3372 -2213.3372 -3383.4022 3383.4022 - 2210 0.00086381013 -2213.3373 -2213.3373 -3383.3997 3383.3997 - 2213 0.001340545 -2213.3373 -2213.3373 -3383.3883 3383.3883 -Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29054963 -2213.33730753 -2213.33732022 - Force two-norm initial, final = 0.574041 0.00992459 - Force max component initial, final = 0.0611461 0.000760176 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 163 163 - -Pair time (%) = 0.143828 (90.6901) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00129509 (0.816612) -Outpt time (%) = 0.00107074 (0.675148) -Other time (%) = 0.012399 (7.8181) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2213 0 -2213.3373 -2213.3373 -3383.3975 3383.3975 - 2214 6.4220584e-08 -2213.3373 -2213.3373 -3383.3975 3383.3975 -Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732022 -2213.33732022 -2213.33732022 - Force two-norm initial, final = 0.00992459 0.00992459 - Force max component initial, final = 0.000760176 0.000760176 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186205 (89.9148) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.736818) -Outpt time (%) = 0 (0) -Other time (%) = 0.000193596 (9.34838) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 1950 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 - 1960 0.040506504 -2213.2588 -2213.2588 -3396.7688 3396.7688 - 1970 0.2394881 -2213.2706 -2213.2706 -3387.8722 3387.8722 - 1980 0.49345765 -2213.2966 -2213.2966 -3388.9512 3388.9512 - 1990 0.00029134554 -2213.3162 -2213.3162 -3385.5908 3385.5908 - 2000 0.043013354 -2213.3185 -2213.3185 -3385.1356 3385.1356 - 2010 0.16643959 -2213.3296 -2213.3296 -3382.2852 3382.2852 - 2020 0.030629454 -2213.3316 -2213.3316 -3384.4515 3384.4515 - 2030 0.00014376353 -2213.3331 -2213.3331 -3383.907 3383.907 - 2040 0.007819578 -2213.3335 -2213.3335 -3383.7675 3383.7675 - 2050 0.039034592 -2213.3359 -2213.3359 -3383.276 3383.276 - 2060 0.00036472922 -2213.336 -2213.336 -3383.5288 3383.5288 - 2070 0.0052435844 -2213.3363 -2213.3363 -3383.4697 3383.4697 - 2080 8.2945575e-05 -2213.3373 -2213.3373 -3383.4046 3383.4046 - 2090 0.0003900523 -2213.3373 -2213.3373 -3383.4014 3383.4014 - 2100 0.00010993361 -2213.3373 -2213.3373 -3383.4025 3383.4025 - 2110 3.1948586e-05 -2213.3373 -2213.3373 -3383.4027 3383.4027 - 2115 0.00012021529 -2213.3373 -2213.3373 -3383.4019 3383.4019 -Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25647359 -2213.33730387 -2213.33730537 - Force two-norm initial, final = 0.728571 0.00995536 - Force max component initial, final = 0.0742721 0.000711315 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 165 165 - -Pair time (%) = 0.145114 (91.6526) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00130916 (0.826848) -Outpt time (%) = 0.00107002 (0.675814) -Other time (%) = 0.0108373 (6.84473) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2115 0 -2213.3373 -2213.3373 -3383.4027 3383.4027 - 2116 6.4619318e-08 -2213.3373 -2213.3373 -3383.4027 3383.4027 -Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33730537 -2213.33730537 -2213.33730537 - Force two-norm initial, final = 0.00995536 0.00995536 - Force max component initial, final = 0.000711315 0.000711315 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185704 (89.9319) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.785129) -Outpt time (%) = 0 (0) -Other time (%) = 0.000191689 (9.28299) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2902 -2213.2902 -3394.6352 3394.6352 - 2010 0.015879888 -2213.2912 -2213.2912 -3393.9014 3393.9014 - 2020 0.1607254 -2213.2987 -2213.2987 -3387.7948 3387.7948 - 2030 0.38894102 -2213.3223 -2213.3223 -3386.7467 3386.7467 - 2040 0.0001599369 -2213.3302 -2213.3302 -3385.5048 3385.5048 - 2050 0.020043738 -2213.3312 -2213.3312 -3383.5996 3383.5996 - 2060 0.0074668086 -2213.3316 -2213.3316 -3384.1366 3384.1366 - 2070 0.038310662 -2213.334 -2213.334 -3383.0872 3383.0872 - 2080 2.1325365e-05 -2213.3354 -2213.3354 -3383.5773 3383.5773 - 2090 0.0034632109 -2213.3356 -2213.3356 -3383.5753 3383.5753 - 2100 0.01667728 -2213.3367 -2213.3367 -3383.3739 3383.3739 - 2110 0.00017332052 -2213.3367 -2213.3367 -3383.4761 3383.4761 - 2120 0.0024815606 -2213.3369 -2213.3369 -3383.4354 3383.4354 - 2130 4.4808433e-05 -2213.3373 -2213.3373 -3383.4105 3383.4105 - 2140 0.00014486296 -2213.3373 -2213.3373 -3383.4004 3383.4004 - 2150 5.1941141e-05 -2213.3373 -2213.3373 -3383.3963 3383.3963 - 2159 1.2020954e-05 -2213.3373 -2213.3373 -3383.3961 3383.3961 -Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2902385 -2213.33734299 -2213.33734318 - Force two-norm initial, final = 0.448253 0.00743272 - Force max component initial, final = 0.0537995 0.000485702 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 159 159 - -Pair time (%) = 0.140286 (91.3936) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00128794 (0.839064) -Outpt time (%) = 0.000988245 (0.64382) -Other time (%) = 0.0109344 (7.1235) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3373 -2213.3373 -3383.3962 3383.3962 - 2160 3.6020094e-08 -2213.3373 -2213.3373 -3383.3962 3383.3962 -Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734318 -2213.33734318 -2213.33734318 - Force two-norm initial, final = 0.00743272 0.00743272 - Force max component initial, final = 0.000485702 0.000485702 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00197911 (90.0814) -Neigh time (%) = 0 (0) -Comm time (%) = 2.02656e-05 (0.922409) -Outpt time (%) = 0 (0) -Other time (%) = 0.000197649 (8.9962) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.29 -2213.29 -3393.8152 3393.8152 - 2060 0.016724271 -2213.291 -2213.291 -3393.1887 3393.1887 - 2070 0.17198414 -2213.299 -2213.299 -3387.9014 3387.9014 - 2080 0.39037249 -2213.3222 -2213.3222 -3385.8897 3385.8897 - 2090 0.00012587607 -2213.33 -2213.33 -3385.4703 3385.4703 - 2100 4.2610106e-05 -2213.3308 -2213.3308 -3384.0606 3384.0606 - 2110 0.0074153598 -2213.3312 -2213.3312 -3384.2263 3384.2263 - 2120 0.04245497 -2213.3338 -2213.3338 -3383.2847 3383.2847 - 2130 0.0016008389 -2213.3366 -2213.3366 -3383.3461 3383.3461 - 2140 0.0020527926 -2213.3367 -2213.3367 -3383.4347 3383.4347 - 2150 1.823619e-05 -2213.3372 -2213.3372 -3383.5102 3383.5102 - 2160 0.00012380578 -2213.3372 -2213.3372 -3383.4027 3383.4027 - 2170 0.0011065283 -2213.3373 -2213.3373 -3383.3736 3383.3736 - 2180 6.4486143e-06 -2213.3373 -2213.3373 -3383.4108 3383.4108 - 2190 0.00020049891 -2213.3373 -2213.3373 -3383.3988 3383.3988 - 2200 0.0011707899 -2213.3373 -2213.3373 -3383.3834 3383.3834 - 2210 2.3298176e-06 -2213.3374 -2213.3374 -3383.3922 3383.3922 - 2212 6.5112381e-06 -2213.3374 -2213.3374 -3383.3942 3383.3942 -Loop time of 0.156413 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29001156 -2213.33737777 -2213.33737789 - Force two-norm initial, final = 0.458918 0.00373476 - Force max component initial, final = 0.0754693 0.000259341 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.142739 (91.2578) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00130677 (0.835462) -Outpt time (%) = 0.00107312 (0.686082) -Other time (%) = 0.0112941 (7.2207) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942 - 2213 9.0944041e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942 -Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737789 -2213.33737789 -2213.33737789 - Force two-norm initial, final = 0.00373476 0.00373476 - Force max component initial, final = 0.000259341 0.000259341 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184774 (89.43) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.819294) -Outpt time (%) = 0 (0) -Other time (%) = 0.000201464 (9.75075) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2000 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 - 2010 0.015287374 -2213.2807 -2213.2807 -3389.1731 3389.1731 - 2020 0.12719165 -2213.2872 -2213.2872 -3388.2843 3388.2843 - 2030 0.39437478 -2213.3089 -2213.3089 -3383.5969 3383.5969 - 2040 0.1062949 -2213.3342 -2213.3342 -3381.9908 3381.9908 - 2050 0.00013239722 -2213.3351 -2213.3351 -3383.1289 3383.1289 - 2060 0.0058314991 -2213.3354 -2213.3354 -3383.4539 3383.4539 - 2070 0.020230399 -2213.3366 -2213.3366 -3383.2446 3383.2446 - 2080 9.4351858e-05 -2213.3371 -2213.3371 -3383.8896 3383.8896 - 2090 9.0990323e-05 -2213.3372 -2213.3372 -3383.3957 3383.3957 - 2100 0.0011842081 -2213.3372 -2213.3372 -3383.5394 3383.5394 - 2110 0.00010201123 -2213.3373 -2213.3373 -3383.4133 3383.4133 - 2120 1.7303358e-06 -2213.3373 -2213.3373 -3383.3949 3383.3949 - 2130 0.00013200108 -2213.3374 -2213.3374 -3383.4241 3383.4241 - 2132 0.00020637247 -2213.3374 -2213.3374 -3383.4025 3383.4025 -Loop time of 0.127275 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27981778 -2213.33735867 -2213.33736105 - Force two-norm initial, final = 0.442343 0.00621834 - Force max component initial, final = 0.046303 0.000534912 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.116259 (91.345) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105691 (0.830414) -Outpt time (%) = 0.000874281 (0.686923) -Other time (%) = 0.00908446 (7.13767) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2132 0 -2213.3374 -2213.3374 -3383.4039 3383.4039 - 2133 2.5211464e-08 -2213.3374 -2213.3374 -3383.4039 3383.4039 -Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736105 -2213.33736105 -2213.33736105 - Force two-norm initial, final = 0.00621834 0.00621834 - Force max component initial, final = 0.000534912 0.000534912 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184584 (88.9578) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.815811) -Outpt time (%) = 0 (0) -Other time (%) = 0.000212193 (10.2264) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2902 -2213.2902 -3394.0514 3394.0514 - 2060 0.016521286 -2213.2911 -2213.2911 -3393.391 3393.391 - 2070 0.15172671 -2213.2988 -2213.2988 -3388.054 3388.054 - 2080 0.43501419 -2213.3225 -2213.3225 -3385.506 3385.506 - 2090 0.145329 -2213.3311 -2213.3311 -3382.6755 3382.6755 - 2100 0.0003184491 -2213.3333 -2213.3333 -3382.9655 3382.9655 - 2110 0.01382013 -2213.3341 -2213.3341 -3381.9062 3381.9062 - 2120 0.04761732 -2213.3369 -2213.3369 -3382.9424 3382.9424 - 2130 0.00017456703 -2213.3368 -2213.3368 -3383.8465 3383.8465 - 2140 0.0051783429 -2213.3371 -2213.3371 -3383.7574 3383.7574 - 2150 0.00022324228 -2213.3373 -2213.3373 -3383.4658 3383.4658 - 2159 7.5634761e-05 -2213.3374 -2213.3374 -3383.4567 3383.4567 -Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29017544 -2213.33734953 -2213.33735054 - Force two-norm initial, final = 0.457325 0.00971846 - Force max component initial, final = 0.0722144 0.00139611 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.096662 (88.8641) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000888109 (0.816463) -Outpt time (%) = 0.000663996 (0.61043) -Other time (%) = 0.010561 (9.70901) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2159 0 -2213.3374 -2213.3374 -3383.4572 3383.4572 - 2160 6.1580588e-08 -2213.3374 -2213.3374 -3383.4572 3383.4572 -Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735054 -2213.33735054 -2213.33735054 - Force two-norm initial, final = 0.00971846 0.00971846 - Force max component initial, final = 0.00139611 0.00139611 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198412 (87.8311) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.717678) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258684 (11.4512) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2888 -2213.2888 -3392.2863 3392.2863 - 2110 0.018351787 -2213.2899 -2213.2899 -3391.8863 3391.8863 - 2120 0.16673959 -2213.2983 -2213.2983 -3388.463 3388.463 - 2130 0.44746811 -2213.3222 -2213.3222 -3384.0419 3384.0419 - 2140 0.10973082 -2213.3307 -2213.3307 -3381.8882 3381.8882 - 2150 0.00027283756 -2213.3333 -2213.3333 -3382.6679 3382.6679 - 2160 0.013362251 -2213.3341 -2213.3341 -3382.0389 3382.0389 - 2170 0.047242147 -2213.3369 -2213.3369 -3382.8151 3382.8151 - 2180 0.00014951522 -2213.3368 -2213.3368 -3383.8073 3383.8073 - 2190 0.0051231429 -2213.3371 -2213.3371 -3383.8024 3383.8024 - 2200 0.0001228109 -2213.3373 -2213.3373 -3383.4663 3383.4663 - 2208 4.8713947e-05 -2213.3373 -2213.3373 -3383.4582 3383.4582 -Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28880437 -2213.33734898 -2213.33734974 - Force two-norm initial, final = 0.481723 0.00993599 - Force max component initial, final = 0.0941874 0.00138326 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 108 108 - -Pair time (%) = 0.0954754 (89.3003) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000880003 (0.823087) -Outpt time (%) = 0.000665188 (0.622165) -Other time (%) = 0.00989437 (9.25443) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2208 0 -2213.3373 -2213.3373 -3383.4585 3383.4585 - 2209 6.4368123e-08 -2213.3373 -2213.3373 -3383.4585 3383.4585 -Loop time of 0.00212502 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734974 -2213.33734974 -2213.33734974 - Force two-norm initial, final = 0.00993599 0.00993599 - Force max component initial, final = 0.00138326 0.00138326 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (87.019) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.718052) -Outpt time (%) = 0 (0) -Other time (%) = 0.000260592 (12.263) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2050 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 - 2060 0.01160423 -2213.2728 -2213.2728 -3386.562 3386.562 - 2070 0.11206977 -2213.2788 -2213.2788 -3386.8284 3386.8284 - 2080 0.52404171 -2213.3065 -2213.3065 -3380.6879 3380.6879 - 2090 0.037010174 -2213.3344 -2213.3344 -3383.6935 3383.6935 - 2100 3.9092643e-05 -2213.3351 -2213.3351 -3384.2058 3384.2058 - 2110 0.0052817627 -2213.3354 -2213.3354 -3384.5542 3384.5542 - 2120 0.022382237 -2213.3368 -2213.3368 -3383.2747 3383.2747 - 2130 7.3895599e-05 -2213.3371 -2213.3371 -3383.276 3383.276 - 2140 0.0010277598 -2213.3371 -2213.3371 -3383.5065 3383.5065 - 2150 0.00022229952 -2213.3373 -2213.3373 -3383.5876 3383.5876 - 2160 0.00015187752 -2213.3373 -2213.3373 -3383.3892 3383.3892 - 2168 0.00042712318 -2213.3373 -2213.3373 -3383.4033 3383.4033 -Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27206662 -2213.33733043 -2213.33733486 - Force two-norm initial, final = 0.382241 0.00862234 - Force max component initial, final = 0.0342369 0.000661753 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 118 118 - -Pair time (%) = 0.104205 (89.1092) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000966072 (0.826119) -Outpt time (%) = 0.000736237 (0.62958) -Other time (%) = 0.0110335 (9.43513) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2168 0 -2213.3373 -2213.3373 -3383.4063 3383.4063 - 2169 4.8472921e-08 -2213.3373 -2213.3373 -3383.4063 3383.4063 -Loop time of 0.00209212 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733486 -2213.33733486 -2213.33733486 - Force two-norm initial, final = 0.00862234 0.00862234 - Force max component initial, final = 0.000661753 0.000661753 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185084 (88.4672) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.763533) -Outpt time (%) = 0 (0) -Other time (%) = 0.000225306 (10.7692) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.2998 -2213.2998 -3387.8305 3387.8305 - 2110 0.019250577 -2213.3009 -2213.3009 -3387.7081 3387.7081 - 2120 0.11643434 -2213.3073 -2213.3073 -3386.4826 3386.4826 - 2130 0.29024523 -2213.3217 -2213.3217 -3383.7253 3383.7253 - 2140 0.32602972 -2213.334 -2213.334 -3380.6174 3380.6174 - 2150 0.00024100236 -2213.3355 -2213.3355 -3382.9846 3382.9846 - 2160 0.0066576558 -2213.3359 -2213.3359 -3383.0472 3383.0472 - 2170 0.020980789 -2213.337 -2213.337 -3383.1393 3383.1393 - 2180 0.00017338975 -2213.337 -2213.337 -3383.3244 3383.3244 - 2190 0.0011505825 -2213.3371 -2213.3371 -3383.381 3383.381 - 2200 0.00020950687 -2213.3373 -2213.3373 -3383.4158 3383.4158 - 2210 0.00019551294 -2213.3373 -2213.3373 -3383.3981 3383.3981 - 2220 0.00064855781 -2213.3373 -2213.3373 -3383.4007 3383.4007 - 2224 0.0011824862 -2213.3374 -2213.3374 -3383.3651 3383.3651 -Loop time of 0.124166 on 1 procs for 124 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29978933 -2213.33733555 -2213.33735038 - Force two-norm initial, final = 0.501882 0.00838399 - Force max component initial, final = 0.0831584 0.000680969 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 124 124 - -Pair time (%) = 0.110826 (89.2561) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00101423 (0.816836) -Outpt time (%) = 0.000810146 (0.65247) -Other time (%) = 0.0115159 (9.27456) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2224 0 -2213.3374 -2213.3374 -3383.3732 3383.3732 - 2225 4.5830012e-08 -2213.3374 -2213.3374 -3383.3732 3383.3732 -Loop time of 0.00209999 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735038 -2213.33735038 -2213.33735038 - Force two-norm initial, final = 0.00838399 0.00838399 - Force max component initial, final = 0.000680969 0.000680969 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (88.045) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.806085) -Outpt time (%) = 0 (0) -Other time (%) = 0.000234127 (11.149) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2996 -2213.2996 -3383.6945 3383.6945 - 2160 0.021937088 -2213.3009 -2213.3009 -3384.2223 3384.2223 - 2170 0.11383147 -2213.3072 -2213.3072 -3387.7618 3387.7618 - 2180 0.2916579 -2213.3223 -2213.3223 -3381.8602 3381.8602 - 2190 0.10387698 -2213.3342 -2213.3342 -3382.4392 3382.4392 - 2200 0.01250602 -2213.335 -2213.335 -3382.1049 3382.1049 - 2210 0.0017422286 -2213.336 -2213.336 -3382.066 3382.066 - 2220 0.0030460985 -2213.3368 -2213.3368 -3383.6807 3383.6807 - 2230 0.0061309161 -2213.337 -2213.337 -3383.7329 3383.7329 - 2240 7.4538963e-06 -2213.3372 -2213.3372 -3383.5244 3383.5244 - 2250 0.00046635195 -2213.3372 -2213.3372 -3383.3277 3383.3277 - 2260 0.0018328018 -2213.3373 -2213.3373 -3383.1554 3383.1554 - 2270 0.00055143949 -2213.3373 -2213.3373 -3383.1301 3383.1301 - 2273 0.0013277379 -2213.3374 -2213.3374 -3383.3847 3383.3847 -Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2995822 -2213.3373738 -2213.33737864 - Force two-norm initial, final = 0.539456 0.00478275 - Force max component initial, final = 0.0621745 0.000575593 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.108962 (88.9388) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000967979 (0.790103) -Outpt time (%) = 0.000810862 (0.661857) -Other time (%) = 0.0117726 (9.60929) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2273 0 -2213.3374 -2213.3374 -3383.3938 3383.3938 - 2274 1.4914366e-08 -2213.3374 -2213.3374 -3383.3938 3383.3938 -Loop time of 0.00209689 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737864 -2213.33737864 -2213.33737864 - Force two-norm initial, final = 0.00478275 0.00478275 - Force max component initial, final = 0.000575593 0.000575593 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184965 (88.2092) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.795907) -Outpt time (%) = 0 (0) -Other time (%) = 0.000230551 (10.9949) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2100 0 -2213.292 -2213.292 -3387.1766 3387.1766 - 2110 0.010800314 -2213.2926 -2213.2926 -3387.111 3387.111 - 2120 0.090877514 -2213.2977 -2213.2977 -3386.5093 3386.5093 - 2130 0.39481638 -2213.3181 -2213.3181 -3383.0079 3383.0079 - 2140 0.044723699 -2213.3329 -2213.3329 -3383.6268 3383.6268 - 2150 0.021403254 -2213.3354 -2213.3354 -3383.1378 3383.1378 - 2160 0.01167144 -2213.337 -2213.337 -3383.3276 3383.3276 - 2170 0.00065968464 -2213.3372 -2213.3372 -3383.2825 3383.2825 - 2180 0.0027682418 -2213.3373 -2213.3373 -3383.39 3383.39 - 2190 0.0019161522 -2213.3373 -2213.3373 -3383.2181 3383.2181 - 2200 0.00051698283 -2213.3373 -2213.3373 -3383.3569 3383.3569 - 2210 7.2733909e-05 -2213.3374 -2213.3374 -3383.4196 3383.4196 - 2212 0.00011071912 -2213.3374 -2213.3374 -3383.404 3383.404 -Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29197485 -2213.33737935 -2213.33738016 - Force two-norm initial, final = 0.371787 0.00591846 - Force max component initial, final = 0.0378453 0.000558599 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.0989783 (89.0967) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000903606 (0.813394) -Outpt time (%) = 0.000733137 (0.659943) -Other time (%) = 0.0104759 (9.43) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2212 0 -2213.3374 -2213.3374 -3383.4048 3383.4048 - 2213 2.283846e-08 -2213.3374 -2213.3374 -3383.4048 3383.4048 -Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738016 -2213.33738016 -2213.33738016 - Force two-norm initial, final = 0.00591846 0.00591846 - Force max component initial, final = 0.000558599 0.000558599 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (87.3368) -Neigh time (%) = 0 (0) -Comm time (%) = 1.40667e-05 (0.664115) -Outpt time (%) = 0 (0) -Other time (%) = 0.000254154 (11.9991) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2897 -2213.2897 -3388.0823 3388.0823 - 2160 0.0069379857 -2213.2901 -2213.2901 -3388.0453 3388.0453 - 2170 0.065747271 -2213.2938 -2213.2938 -3387.6283 3387.6283 - 2180 0.35719418 -2213.3122 -2213.3122 -3383.204 3383.204 - 2190 0.020339528 -2213.336 -2213.336 -3382.2439 3382.2439 - 2200 0.0051676363 -2213.337 -2213.337 -3382.9219 3382.9219 - 2210 0.0034248603 -2213.3372 -2213.3372 -3383.6222 3383.6222 - 2220 0.00070386859 -2213.3372 -2213.3372 -3383.2459 3383.2459 - 2230 0.0015534483 -2213.3373 -2213.3373 -3383.3935 3383.3935 - 2240 0.00035298918 -2213.3374 -2213.3374 -3383.3677 3383.3677 - 2250 6.9725924e-05 -2213.3374 -2213.3374 -3383.4171 3383.4171 - 2255 0.00018330563 -2213.3374 -2213.3374 -3383.4062 3383.4062 -Loop time of 0.104317 on 1 procs for 105 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28972983 -2213.3373603 -2213.33736246 - Force two-norm initial, final = 0.295984 0.00642972 - Force max component initial, final = 0.0346466 0.000567773 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 105 105 - -Pair time (%) = 0.0932455 (89.3867) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0008533 (0.817988) -Outpt time (%) = 0.000669718 (0.642003) -Other time (%) = 0.00954843 (9.15328) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2255 0 -2213.3374 -2213.3374 -3383.4075 3383.4075 - 2256 2.6954621e-08 -2213.3374 -2213.3374 -3383.4075 3383.4075 -Loop time of 0.00212908 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736246 -2213.33736246 -2213.33736246 - Force two-norm initial, final = 0.00642972 0.00642972 - Force max component initial, final = 0.000567773 0.000567773 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018599 (87.3572) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.783875) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252485 (11.8589) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2777 -2213.2777 -3383.074 3383.074 - 2210 0.020160161 -2213.2789 -2213.2789 -3383.8316 3383.8316 - 2220 0.12400929 -2213.2858 -2213.2858 -3389.0623 3389.0623 - 2230 0.43801686 -2213.3078 -2213.3078 -3379.9894 3379.9894 - 2240 0.25021394 -2213.3345 -2213.3345 -3378.6703 3378.6703 - 2250 0.00013857961 -2213.3357 -2213.3357 -3382.3982 3382.3982 - 2260 0.0040471878 -2213.3359 -2213.3359 -3383.8545 3383.8545 - 2270 0.017093404 -2213.3368 -2213.3368 -3383.1653 3383.1653 - 2280 9.1015047e-05 -2213.3372 -2213.3372 -3383.6075 3383.6075 - 2290 0.0015564935 -2213.3373 -2213.3373 -3383.2802 3383.2802 - 2300 0.00022532206 -2213.3373 -2213.3373 -3383.4011 3383.4011 -Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27772941 -2213.33733558 -2213.33733876 - Force two-norm initial, final = 0.513609 0.00982421 - Force max component initial, final = 0.122737 0.00106228 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 100 100 - -Pair time (%) = 0.0894122 (86.2028) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000798702 (0.770034) -Outpt time (%) = 0.000597239 (0.575801) -Other time (%) = 0.0129149 (12.4513) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.3373 -2213.3373 -3383.4026 3383.4026 - 2301 6.292804e-08 -2213.3373 -2213.3373 -3383.4026 3383.4026 -Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733876 -2213.33733876 -2213.33733876 - Force two-norm initial, final = 0.00982421 0.00982421 - Force max component initial, final = 0.00106228 0.00106228 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (85.8565) -Neigh time (%) = 0 (0) -Comm time (%) = 1.38283e-05 (0.64138) -Outpt time (%) = 0 (0) -Other time (%) = 0.000291109 (13.5022) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2150 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 - 2160 0.048663177 -2213.2096 -2213.2096 -3392.7757 3392.7757 - 2170 0.37184033 -2213.2296 -2213.2296 -3391.6063 3391.6063 - 2180 0.93918548 -2213.2761 -2213.2761 -3383.6356 3383.6356 - 2190 0.17496251 -2213.3199 -2213.3199 -3383.1231 3383.1231 - 2200 0.041259805 -2213.3362 -2213.3362 -3382.8758 3382.8758 - 2210 0.0054051771 -2213.3361 -2213.3361 -3382.4112 3382.4112 - 2220 0.00067066431 -2213.337 -2213.337 -3383.434 3383.434 - 2230 0.002136645 -2213.3371 -2213.3371 -3383.2455 3383.2455 - 2240 0.0020224285 -2213.3373 -2213.3373 -3383.3355 3383.3355 - 2250 0.00036383317 -2213.3373 -2213.3373 -3383.4186 3383.4186 - 2260 0.00055393057 -2213.3373 -2213.3373 -3383.463 3383.463 - 2270 2.7531987e-06 -2213.3374 -2213.3374 -3383.401 3383.401 - 2280 6.513499e-05 -2213.3374 -2213.3374 -3383.3902 3383.3902 - 2286 0.00020996762 -2213.3374 -2213.3374 -3383.3935 3383.3935 -Loop time of 0.13473 on 1 procs for 136 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.20674524 -2213.33737894 -2213.33738086 - Force two-norm initial, final = 0.789627 0.00343962 - Force max component initial, final = 0.123951 0.000250644 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 136 136 - -Pair time (%) = 0.119991 (89.0605) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0011034 (0.818972) -Outpt time (%) = 0.000883818 (0.655991) -Other time (%) = 0.0127516 (9.46454) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2286 0 -2213.3374 -2213.3374 -3383.3949 3383.3949 - 2290 1.233547e-07 -2213.3374 -2213.3374 -3383.3949 3383.3949 - 2300 2.6183654e-06 -2213.3374 -2213.3374 -3383.396 3383.396 - 2310 1.9536889e-05 -2213.3374 -2213.3374 -3383.3976 3383.3976 - 2320 8.1293129e-05 -2213.3374 -2213.3374 -3383.4009 3383.4009 - 2330 2.4136368e-07 -2213.3374 -2213.3374 -3383.3954 3383.3954 - 2340 3.2451957e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944 - 2350 3.0397815e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2360 4.6528932e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2370 2.7638038e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 2380 1.4554741e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2390 2.2176901e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2400 1.1320291e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 2410 2.8315192e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2420 2.0034183e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2430 8.9366984e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2440 9.1261995e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2450 2.556784e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2460 2.0829804e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2470 2.490061e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2480 1.5766378e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2486 8.8568487e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33738086 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.00343962 9.81442e-07 - Force max component initial, final = 0.000250644 7.46833e-08 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.174573 (88.222) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00156713 (0.791961) -Outpt time (%) = 0.00139761 (0.706295) -Other time (%) = 0.0203414 (10.2797) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2835 -2213.2835 -3384.5427 3384.5427 - 2210 0.017205588 -2213.2845 -2213.2845 -3384.9587 3384.9587 - 2220 0.11437076 -2213.2908 -2213.2908 -3387.8521 3387.8521 - 2230 0.38575069 -2213.3109 -2213.3109 -3383.1273 3383.1273 - 2240 0.13783876 -2213.3332 -2213.3332 -3382.3058 3382.3058 - 2250 0.013511874 -2213.3341 -2213.3341 -3382.2892 3382.2892 - 2260 0.0021971867 -2213.3355 -2213.3355 -3382.3038 3382.3038 - 2270 0.0039725857 -2213.3364 -2213.3364 -3383.7829 3383.7829 - 2280 0.00058146705 -2213.3365 -2213.3365 -3383.3974 3383.3974 - 2290 0.003361654 -2213.3367 -2213.3367 -3383.5114 3383.5114 - 2300 0.01491057 -2213.3372 -2213.3372 -3382.8886 3382.8886 - 2310 0.00066763505 -2213.3373 -2213.3373 -3383.443 3383.443 - 2320 6.0270903e-05 -2213.3373 -2213.3373 -3383.4082 3383.4082 - 2329 0.00034258569 -2213.3373 -2213.3373 -3383.392 3383.392 -Loop time of 0.130172 on 1 procs for 129 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28349376 -2213.33733481 -2213.33733832 - Force two-norm initial, final = 0.473869 0.00789339 - Force max component initial, final = 0.0556199 0.000543757 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 129 129 - -Pair time (%) = 0.113831 (87.4466) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103641 (0.796182) -Outpt time (%) = 0.000795126 (0.610827) -Other time (%) = 0.0145094 (11.1464) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2329 0 -2213.3373 -2213.3373 -3383.3944 3383.3944 - 2330 4.0623387e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 -Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733832 -2213.33733832 -2213.33733832 - Force two-norm initial, final = 0.00789339 0.00789339 - Force max component initial, final = 0.000543757 0.000543757 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198412 (86.8322) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.751252) -Outpt time (%) = 0 (0) -Other time (%) = 0.000283718 (12.4165) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2812 -2213.2812 -3390.7107 3390.7107 - 2260 0.049963341 -2213.2841 -2213.2841 -3389.7747 3389.7747 - 2270 0.24363688 -2213.2973 -2213.2973 -3383.0268 3383.0268 - 2280 0.34430765 -2213.3123 -2213.3123 -3389.2848 3389.2848 - 2290 0.31891449 -2213.3318 -2213.3318 -3380.8142 3380.8142 - 2300 0.045447582 -2213.3331 -2213.3331 -3382.7242 3382.7242 - 2310 0.014968381 -2213.334 -2213.334 -3383.2176 3383.2176 - 2320 0.028717399 -2213.3352 -2213.3352 -3383.0029 3383.0029 - 2330 0.00038822851 -2213.3364 -2213.3364 -3383.5106 3383.5106 - 2340 0.0025919193 -2213.3365 -2213.3365 -3383.3924 3383.3924 - 2350 0.00094531367 -2213.3368 -2213.3368 -3383.1065 3383.1065 - 2360 0.0001752908 -2213.3371 -2213.3371 -3383.4295 3383.4295 - 2370 0.0018055114 -2213.3372 -2213.3372 -3383.4428 3383.4428 - 2380 0.0002682417 -2213.3374 -2213.3374 -3383.2994 3383.2994 - 2381 0.00048772801 -2213.3374 -2213.3374 -3383.3755 3383.3755 -Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28115227 -2213.33738094 -2213.33738789 - Force two-norm initial, final = 0.813465 0.00361304 - Force max component initial, final = 0.104009 0.000287957 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.115791 (86.8903) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010705 (0.803309) -Outpt time (%) = 0.000876427 (0.657676) -Other time (%) = 0.0155232 (11.6487) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2381 0 -2213.3374 -2213.3374 -3383.3788 3383.3788 - 2382 8.511271e-09 -2213.3374 -2213.3374 -3383.3788 3383.3788 -Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738789 -2213.33738789 -2213.33738789 - Force two-norm initial, final = 0.00361304 0.00361304 - Force max component initial, final = 0.000287957 0.000287957 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (88.95) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.722146) -Outpt time (%) = 0 (0) -Other time (%) = 0.000214815 (10.3278) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2200 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 - 2210 0.014816712 -2213.2833 -2213.2833 -3389.7435 3389.7435 - 2220 0.12775237 -2213.29 -2213.29 -3388.7782 3388.7782 - 2230 0.41087812 -2213.312 -2213.312 -3383.0278 3383.0278 - 2240 0.046179063 -2213.3345 -2213.3345 -3381.7519 3381.7519 - 2250 0.015158179 -2213.3356 -2213.3356 -3382.3766 3382.3766 - 2260 0.063232969 -2213.3367 -2213.3367 -3383.0341 3383.0341 - 2270 0.0006559254 -2213.3371 -2213.3371 -3383.5961 3383.5961 - 2280 0.0023729421 -2213.3372 -2213.3372 -3383.4873 3383.4873 - 2290 0.00057534047 -2213.3373 -2213.3373 -3383.5143 3383.5143 - 2300 0.00020816847 -2213.3373 -2213.3373 -3383.6115 3383.6115 - 2310 0.00068979794 -2213.3374 -2213.3374 -3383.3585 3383.3585 - 2320 7.0900535e-05 -2213.3374 -2213.3374 -3383.4109 3383.4109 - 2330 0.00018825369 -2213.3374 -2213.3374 -3383.3932 3383.3932 - 2340 7.5388335e-05 -2213.3374 -2213.3374 -3383.4457 3383.4457 - 2342 0.00055816668 -2213.3374 -2213.3374 -3383.4044 3383.4044 -Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28238468 -2213.33737667 -2213.33738558 - Force two-norm initial, final = 0.434228 0.00649427 - Force max component initial, final = 0.0418506 0.000428099 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 142 142 - -Pair time (%) = 0.125133 (89.2472) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00114727 (0.818257) -Outpt time (%) = 0.000936031 (0.667597) -Other time (%) = 0.0129931 (9.26695) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2342 0 -2213.3374 -2213.3374 -3383.4082 3383.4082 - 2350 1.8034894e-06 -2213.3374 -2213.3374 -3383.4072 3383.4072 - 2360 9.1126333e-06 -2213.3374 -2213.3374 -3383.3978 3383.3978 - 2370 1.7707819e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 - 2380 2.4879801e-05 -2213.3374 -2213.3374 -3383.402 3383.402 - 2390 3.1623363e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2400 1.910139e-05 -2213.3374 -2213.3374 -3383.394 3383.394 - 2410 4.215239e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 - 2420 5.4092582e-07 -2213.3374 -2213.3374 -3383.3948 3383.3948 - 2430 1.8837965e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2440 8.7170445e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2450 1.1149037e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 - 2460 5.8782842e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2470 2.1425366e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2480 3.1556893e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2490 1.2607784e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2500 2.1812522e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2510 2.5133747e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2520 3.281225e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2530 7.4148413e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2540 6.4863691e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 - 2542 8.8141955e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 -Loop time of 0.196106 on 1 procs for 200 steps with 511 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -2213.33738558 -2213.3373891 -2213.3373891 - Force two-norm initial, final = 0.00649427 5.01045e-07 - Force max component initial, final = 0.000428099 4.3608e-08 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 200 200 - -Pair time (%) = 0.174786 (89.1284) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00156736 (0.799242) -Outpt time (%) = 0.00139427 (0.710978) -Other time (%) = 0.0183582 (9.36137) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2704 -2213.2704 -3394.6081 3394.6081 - 2260 0.032813865 -2213.2723 -2213.2723 -3393.9781 3393.9781 - 2270 0.14744436 -2213.2806 -2213.2806 -3388.8271 3388.8271 - 2280 0.44249487 -2213.3044 -2213.3044 -3386.4586 3386.4586 - 2290 0.28495918 -2213.3309 -2213.3309 -3381.4445 3381.4445 - 2300 0.017240225 -2213.3321 -2213.3321 -3383.2239 3383.2239 - 2310 0.0060107668 -2213.3335 -2213.3335 -3382.9934 3382.9934 - 2320 0.011489574 -2213.3358 -2213.3358 -3383.4705 3383.4705 - 2330 0.0015592635 -2213.336 -2213.336 -3383.4618 3383.4618 - 2340 0.005646181 -2213.3363 -2213.3363 -3383.4654 3383.4654 - 2350 0.035525109 -2213.3367 -2213.3367 -3382.8949 3382.8949 - 2360 0.0033150497 -2213.3373 -2213.3373 -3383.3959 3383.3959 - 2370 0.00021756583 -2213.3373 -2213.3373 -3383.402 3383.402 - 2380 0.00072522412 -2213.3373 -2213.3373 -3383.3858 3383.3858 - 2390 0.0014340069 -2213.3373 -2213.3373 -3383.321 3383.321 - 2398 0.00064568036 -2213.3374 -2213.3374 -3383.3923 3383.3923 -Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27039946 -2213.33737582 -2213.33737909 - Force two-norm initial, final = 0.663706 0.00436042 - Force max component initial, final = 0.0613997 0.000488695 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 148 148 - -Pair time (%) = 0.130316 (91.1047) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00118375 (0.827563) -Outpt time (%) = 0.000929832 (0.65005) -Other time (%) = 0.0106103 (7.41774) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2398 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 - 2399 1.2396705e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967 -Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737909 -2213.33737909 -2213.33737909 - Force two-norm initial, final = 0.00436042 0.00436042 - Force max component initial, final = 0.000488695 0.000488695 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186706 (89.4971) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.822857) -Outpt time (%) = 0 (0) -Other time (%) = 0.000201941 (9.68) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.2888 -2213.2888 -3395.0146 3395.0146 - 2310 0.015094294 -2213.2897 -2213.2897 -3394.1823 3394.1823 - 2320 0.13987712 -2213.2971 -2213.2971 -3387.8001 3387.8001 - 2330 0.4632369 -2213.3231 -2213.3231 -3386.4839 3386.4839 - 2340 0.1681924 -2213.3309 -2213.3309 -3383.9217 3383.9217 - 2350 0.034411154 -2213.3329 -2213.3329 -3386.3236 3386.3236 - 2360 0.001981378 -2213.3362 -2213.3362 -3386.3643 3386.3643 - 2370 0.0035423266 -2213.337 -2213.337 -3382.7535 3382.7535 - 2380 0.0057132843 -2213.3372 -2213.3372 -3382.6084 3382.6084 - 2390 4.8940499e-05 -2213.3372 -2213.3372 -3383.6864 3383.6864 - 2400 0.00039767836 -2213.3373 -2213.3373 -3383.1546 3383.1546 - 2410 0.0024105314 -2213.3373 -2213.3373 -3383.1962 3383.1962 - 2420 2.910584e-05 -2213.3374 -2213.3374 -3383.4139 3383.4139 - 2430 0.00016831163 -2213.3374 -2213.3374 -3383.3794 3383.3794 - 2438 0.00073675199 -2213.3374 -2213.3374 -3383.3538 3383.3538 -Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28884779 -2213.33737536 -2213.33738329 - Force two-norm initial, final = 0.438112 0.00383371 - Force max component initial, final = 0.0498683 0.000359015 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.121904 (91.2764) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112772 (0.844387) -Outpt time (%) = 0.000873566 (0.654087) -Other time (%) = 0.00964952 (7.22513) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2438 0 -2213.3374 -2213.3374 -3383.3589 3383.3589 - 2439 9.5826858e-09 -2213.3374 -2213.3374 -3383.3589 3383.3589 -Loop time of 0.00205898 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738329 -2213.33738329 -2213.33738329 - Force two-norm initial, final = 0.00383371 0.00383371 - Force max component initial, final = 0.000359015 0.000359015 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185084 (89.8912) -Neigh time (%) = 0 (0) -Comm time (%) = 1.35899e-05 (0.660028) -Outpt time (%) = 0 (0) -Other time (%) = 0.00019455 (9.44882) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2250 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 - 2260 0.023910677 -2213.2957 -2213.2957 -3390.7946 3390.7946 - 2270 0.15006567 -2213.3039 -2213.3039 -3389.0103 3389.0103 - 2280 0.34947307 -2213.3213 -2213.3213 -3380.1792 3380.1792 - 2290 0.16399033 -2213.334 -2213.334 -3382.1457 3382.1457 - 2300 0.012974671 -2213.3349 -2213.3349 -3383.1617 3383.1617 - 2310 0.0027684914 -2213.3357 -2213.3357 -3383.414 3383.414 - 2320 0.0049210798 -2213.3368 -2213.3368 -3383.3528 3383.3528 - 2330 0.007298864 -2213.3369 -2213.3369 -3383.1783 3383.1783 - 2340 0.00093905434 -2213.337 -2213.337 -3383.516 3383.516 - 2350 0.0018418602 -2213.3372 -2213.3372 -3383.4281 3383.4281 - 2360 0.00064948087 -2213.3372 -2213.3372 -3383.2289 3383.2289 - 2370 0.00012181382 -2213.3372 -2213.3372 -3383.4224 3383.4224 - 2380 0.00052600637 -2213.3373 -2213.3373 -3383.3873 3383.3873 - 2389 0.002861327 -2213.3374 -2213.3374 -3383.3666 3383.3666 -Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29433425 -2213.33733375 -2213.33736716 - Force two-norm initial, final = 0.558878 0.00761367 - Force max component initial, final = 0.0743324 0.000653397 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122322 (91.4259) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113678 (0.849655) -Outpt time (%) = 0.00087285 (0.652388) -Other time (%) = 0.00946188 (7.07202) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2389 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 - 2390 3.779523e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863 -Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736716 -2213.33736716 -2213.33736716 - Force two-norm initial, final = 0.00761367 0.00761367 - Force max component initial, final = 0.000653397 0.000653397 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198889 (90.6542) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.728103) -Outpt time (%) = 0 (0) -Other time (%) = 0.000189066 (8.61769) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.253 -2213.253 -3397.9257 3397.9257 - 2310 0.034633655 -2213.255 -2213.255 -3396.9516 3396.9516 - 2320 0.19720465 -2213.2656 -2213.2656 -3389.2289 3389.2289 - 2330 0.57256976 -2213.295 -2213.295 -3387.746 3387.746 - 2340 0.5003529 -2213.3318 -2213.3318 -3382.5941 3382.5941 - 2350 0.0002165749 -2213.3345 -2213.3345 -3384.5366 3384.5366 - 2360 0.0058751942 -2213.3348 -2213.3348 -3382.7007 3382.7007 - 2370 0.028464491 -2213.3363 -2213.3363 -3383.4369 3383.4369 - 2380 0.0016134012 -2213.3371 -2213.3371 -3382.9709 3382.9709 - 2390 2.0064515e-06 -2213.3372 -2213.3372 -3383.3664 3383.3664 - 2400 0.0002586092 -2213.3372 -2213.3372 -3383.517 3383.517 - 2409 0.0014207312 -2213.3373 -2213.3373 -3383.4001 3383.4001 -Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25298011 -2213.33730679 -2213.33732028 - Force two-norm initial, final = 0.674703 0.00920066 - Force max component initial, final = 0.070623 0.000670016 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0963998 (91.06) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000882387 (0.83351) -Outpt time (%) = 0.000665188 (0.628342) -Other time (%) = 0.00791669 (7.47817) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2409 0 -2213.3373 -2213.3373 -3383.4099 3383.4099 - 2410 5.5193328e-08 -2213.3373 -2213.3373 -3383.4099 3383.4099 -Loop time of 0.00220919 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732028 -2213.33732028 -2213.33732028 - Force two-norm initial, final = 0.00920066 0.00920066 - Force max component initial, final = 0.000670016 0.000670016 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198531 (89.8662) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.723074) -Outpt time (%) = 0 (0) -Other time (%) = 0.000207901 (9.41075) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2129 -2213.2129 -3398.086 3398.086 - 2360 0.034107276 -2213.2149 -2213.2149 -3397.7209 3397.7209 - 2370 0.26784719 -2213.2292 -2213.2292 -3394.2762 3394.2762 - 2380 0.92347224 -2213.2772 -2213.2772 -3383.1162 3383.1162 - 2390 0.090498945 -2213.3278 -2213.3278 -3380.4269 3380.4269 - 2400 0.028190839 -2213.3361 -2213.3361 -3383.4852 3383.4852 - 2410 0.0047776873 -2213.3363 -2213.3363 -3383.1812 3383.1812 - 2420 0.01070992 -2213.3369 -2213.3369 -3383.9503 3383.9503 - 2430 8.5667087e-05 -2213.3371 -2213.3371 -3384.0352 3384.0352 - 2440 1.6866169e-05 -2213.3372 -2213.3372 -3383.3799 3383.3799 - 2450 0.00029104302 -2213.3373 -2213.3373 -3383.4461 3383.4461 - 2460 0.0014522901 -2213.3373 -2213.3373 -3383.373 3383.373 -Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.21286413 -2213.33732626 -2213.33733802 - Force two-norm initial, final = 0.66136 0.00821793 - Force max component initial, final = 0.162663 0.000697828 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 110 110 - -Pair time (%) = 0.0978131 (91.2453) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000896215 (0.836037) -Outpt time (%) = 0.000678062 (0.632533) -Other time (%) = 0.00781059 (7.28614) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2460 0 -2213.3373 -2213.3373 -3383.383 3383.383 - 2461 4.4032531e-08 -2213.3373 -2213.3373 -3383.383 3383.383 -Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733802 -2213.33733802 -2213.33733802 - Force two-norm initial, final = 0.00821793 0.00821793 - Force max component initial, final = 0.000697828 0.000697828 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (89.9965) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.788223) -Outpt time (%) = 0 (0) -Other time (%) = 0.000189543 (9.21525) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2300 0 -2213.321 -2213.321 -3384.186 3384.186 - 2310 0.024467859 -2213.3225 -2213.3225 -3383.9425 3383.9425 - 2320 0.094150707 -2213.3277 -2213.3277 -3382.2296 3382.2296 - 2330 0.093352346 -2213.3309 -2213.3309 -3385.4033 3385.4033 - 2340 0.00050760632 -2213.3336 -2213.3336 -3384.6726 3384.6726 - 2350 0.013522259 -2213.3347 -2213.3347 -3383.2079 3383.2079 - 2360 0.067974096 -2213.336 -2213.336 -3382.4464 3382.4464 - 2370 0.016355467 -2213.3367 -2213.3367 -3383.5392 3383.5392 - 2380 0.0015312489 -2213.3368 -2213.3368 -3383.6081 3383.6081 - 2390 0.0042051216 -2213.3369 -2213.3369 -3383.5436 3383.5436 - 2400 0.00024815126 -2213.3372 -2213.3372 -3383.3868 3383.3868 - 2410 0.0017369752 -2213.3373 -2213.3373 -3383.4066 3383.4066 - 2420 5.5023985e-05 -2213.3373 -2213.3373 -3383.4627 3383.4627 - 2425 0.0010867033 -2213.3374 -2213.3374 -3383.3787 3383.3787 -Loop time of 0.12039 on 1 procs for 125 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3210167 -2213.3373753 -2213.33737863 - Force two-norm initial, final = 0.573053 0.00482079 - Force max component initial, final = 0.0497961 0.000356882 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 125 125 - -Pair time (%) = 0.110184 (91.5226) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000985861 (0.81889) -Outpt time (%) = 0.000800848 (0.665212) -Other time (%) = 0.00841928 (6.99334) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2425 0 -2213.3374 -2213.3374 -3383.3862 3383.3862 - 2426 1.5152508e-08 -2213.3374 -2213.3374 -3383.3862 3383.3862 -Loop time of 0.00207281 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737863 -2213.33737863 -2213.33737863 - Force two-norm initial, final = 0.00482079 0.00482079 - Force max component initial, final = 0.000356882 0.000356882 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184298 (88.9119) -Neigh time (%) = 0 (0) -Comm time (%) = 1.90735e-05 (0.920175) -Outpt time (%) = 0 (0) -Other time (%) = 0.000210762 (10.1679) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.2884 -2213.2884 -3391.5951 3391.5951 - 2360 0.01330695 -2213.2892 -2213.2892 -3391.1058 3391.1058 - 2370 0.10490158 -2213.2947 -2213.2947 -3387.2369 3387.2369 - 2380 0.35814352 -2213.3144 -2213.3144 -3387.0168 3387.0168 - 2390 0.048589336 -2213.3329 -2213.3329 -3382.1932 3382.1932 - 2400 0.017136499 -2213.3339 -2213.3339 -3382.8334 3382.8334 - 2410 0.00056862895 -2213.3361 -2213.3361 -3383.3375 3383.3375 - 2420 0.001389637 -2213.3364 -2213.3364 -3383.5627 3383.5627 - 2430 0.00036032036 -2213.3365 -2213.3365 -3383.4673 3383.4673 - 2440 0.003311046 -2213.3367 -2213.3367 -3383.4447 3383.4447 - 2450 0.010603775 -2213.3373 -2213.3373 -3383.1704 3383.1704 - 2460 0.00027513548 -2213.3373 -2213.3373 -3383.4246 3383.4246 - 2470 6.1665807e-05 -2213.3373 -2213.3373 -3383.4085 3383.4085 - 2478 0.00032733332 -2213.3373 -2213.3373 -3383.4073 3383.4073 -Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28840244 -2213.33732773 -2213.33733139 - Force two-norm initial, final = 0.413991 0.00897874 - Force max component initial, final = 0.0427917 0.00082199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.11356 (90.6493) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00103235 (0.824074) -Outpt time (%) = 0.00080514 (0.642702) -Other time (%) = 0.00987649 (7.8839) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2478 0 -2213.3373 -2213.3373 -3383.4096 3383.4096 - 2479 5.2562883e-08 -2213.3373 -2213.3373 -3383.4096 3383.4096 -Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733139 -2213.33733139 -2213.33733139 - Force two-norm initial, final = 0.00897874 0.00897874 - Force max component initial, final = 0.00082199 0.00082199 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (85.6512) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.739514) -Outpt time (%) = 0 (0) -Other time (%) = 0.00029397 (13.6093) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.2666 -2213.2666 -3392.032 3392.032 - 2410 0.012761424 -2213.2673 -2213.2673 -3391.7484 3391.7484 - 2420 0.10765694 -2213.273 -2213.273 -3389.4176 3389.4176 - 2430 0.49569306 -2213.3005 -2213.3005 -3385.3291 3385.3291 - 2440 0.11642616 -2213.3318 -2213.3318 -3381.8712 3381.8712 - 2450 0.012768007 -2213.3326 -2213.3326 -3383.8604 3383.8604 - 2460 0.0025097827 -2213.3348 -2213.3348 -3384.3235 3384.3235 - 2470 0.0052224022 -2213.3358 -2213.3358 -3383.3856 3383.3856 - 2480 0.00088457495 -2213.336 -2213.336 -3383.6382 3383.6382 - 2490 0.00498796 -2213.3362 -2213.3362 -3383.4011 3383.4011 - 2500 0.023408503 -2213.3371 -2213.3371 -3383.4575 3383.4575 - 2510 0.0011524298 -2213.3373 -2213.3373 -3383.4053 3383.4053 - 2520 0.00011175826 -2213.3373 -2213.3373 -3383.4242 3383.4242 - 2530 0.00065041011 -2213.3373 -2213.3373 -3383.4092 3383.4092 - 2533 0.001015847 -2213.3373 -2213.3373 -3383.3969 3383.3969 -Loop time of 0.134634 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26657095 -2213.33731787 -2213.33732892 - Force two-norm initial, final = 0.405049 0.00900313 - Force max component initial, final = 0.0330954 0.000679173 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.117713 (87.4316) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00108671 (0.80716) -Outpt time (%) = 0.000876665 (0.651147) -Other time (%) = 0.0149579 (11.11) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2533 0 -2213.3373 -2213.3373 -3383.4038 3383.4038 - 2534 5.2848842e-08 -2213.3373 -2213.3373 -3383.4038 3383.4038 -Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732892 -2213.33732892 -2213.33732892 - Force two-norm initial, final = 0.00900313 0.00900313 - Force max component initial, final = 0.000679173 0.000679173 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (85.1036) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.701524) -Outpt time (%) = 0 (0) -Other time (%) = 0.000308752 (14.1949) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2350 0 -2213.307 -2213.307 -3381.196 3381.196 - 2360 0.018198149 -2213.308 -2213.308 -3381.5983 3381.5983 - 2370 0.15772284 -2213.3159 -2213.3159 -3384.3676 3384.3676 - 2380 0.22380299 -2213.3284 -2213.3284 -3380.9041 3380.9041 - 2390 0.00016942704 -2213.3325 -2213.3325 -3383.2668 3383.2668 - 2400 0.020802413 -2213.3336 -2213.3336 -3384.1625 3384.1625 - 2410 0.0013028372 -2213.335 -2213.335 -3383.3135 3383.3135 - 2420 0.013015059 -2213.3358 -2213.3358 -3383.3866 3383.3866 - 2430 0.0019847284 -2213.3366 -2213.3366 -3383.5298 3383.5298 - 2440 0.00069314118 -2213.3368 -2213.3368 -3383.4058 3383.4058 - 2450 0.00039868033 -2213.3369 -2213.3369 -3383.4227 3383.4227 - 2460 0.0032093345 -2213.3371 -2213.3371 -3383.4223 3383.4223 - 2470 0.00011112402 -2213.3373 -2213.3373 -3383.3953 3383.3953 - 2480 0.00012131363 -2213.3373 -2213.3373 -3383.3952 3383.3952 - 2483 0.00022347011 -2213.3373 -2213.3373 -3383.3988 3383.3988 -Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30695675 -2213.3373403 -2213.33734322 - Force two-norm initial, final = 0.481256 0.00731288 - Force max component initial, final = 0.0519309 0.000413147 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.117257 (89.1587) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104475 (0.794396) -Outpt time (%) = 0.00086236 (0.655712) -Other time (%) = 0.0123508 (9.39117) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2483 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 - 2484 3.4867886e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 -Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734322 -2213.33734322 -2213.33734322 - Force two-norm initial, final = 0.00731288 0.00731288 - Force max component initial, final = 0.000413147 0.000413147 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.2711) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808898) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252962 (11.92) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.2979 -2213.2979 -3388.9906 3388.9906 - 2410 0.0084426292 -2213.2984 -2213.2984 -3388.8185 3388.8185 - 2420 0.081328009 -2213.3023 -2213.3023 -3387.1176 3387.1176 - 2430 0.24516946 -2213.3167 -2213.3167 -3383.3619 3383.3619 - 2440 0.0001970472 -2213.3262 -2213.3262 -3384.3365 3384.3365 - 2450 0.022161359 -2213.3274 -2213.3274 -3384.0357 3384.0357 - 2460 0.092932386 -2213.3332 -2213.3332 -3383.2719 3383.2719 - 2470 0.017749629 -2213.3343 -2213.3343 -3383.5681 3383.5681 - 2480 0.006285779 -2213.335 -2213.335 -3383.5937 3383.5937 - 2490 0.0013477037 -2213.3364 -2213.3364 -3383.531 3383.531 - 2500 0.00074640899 -2213.3366 -2213.3366 -3383.4908 3383.4908 - 2510 0.0069466584 -2213.337 -2213.337 -3383.3727 3383.3727 - 2520 1.1582236e-05 -2213.3373 -2213.3373 -3383.4123 3383.4123 - 2530 0.00028595594 -2213.3373 -2213.3373 -3383.3985 3383.3985 - 2531 0.00036222837 -2213.3373 -2213.3373 -3383.3974 3383.3974 -Loop time of 0.129197 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29785893 -2213.33731375 -2213.33731861 - Force two-norm initial, final = 0.327326 0.00916833 - Force max component initial, final = 0.0334636 0.000647996 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.115847 (89.6667) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104117 (0.805882) -Outpt time (%) = 0.000868559 (0.672275) -Other time (%) = 0.0114405 (8.8551) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2531 0 -2213.3373 -2213.3373 -3383.3999 3383.3999 - 2532 5.4806097e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999 -Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731861 -2213.33731861 -2213.33731861 - Force two-norm initial, final = 0.00916833 0.00916833 - Force max component initial, final = 0.000647996 0.000647996 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185394 (88.3636) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.761364) -Outpt time (%) = 0 (0) -Other time (%) = 0.000228167 (10.875) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.3247 -2213.3247 -3387.0849 3387.0849 - 2460 0.0049596763 -2213.325 -2213.325 -3386.6872 3386.6872 - 2470 0.031715834 -2213.3265 -2213.3265 -3383.6498 3383.6498 - 2480 0.074223011 -2213.3307 -2213.3307 -3385.9367 3385.9367 - 2490 5.3445439e-05 -2213.3338 -2213.3338 -3384.321 3384.321 - 2500 0.0069493572 -2213.3342 -2213.3342 -3383.4163 3383.4163 - 2510 0.00079430913 -2213.3351 -2213.3351 -3383.7825 3383.7825 - 2520 0.011755342 -2213.3358 -2213.3358 -3383.5796 3383.5796 - 2530 8.7651953e-06 -2213.3366 -2213.3366 -3383.4937 3383.4937 - 2540 0.001440869 -2213.3367 -2213.3367 -3383.453 3383.453 - 2550 0.0082196325 -2213.3372 -2213.3372 -3383.3357 3383.3357 - 2560 2.4389082e-05 -2213.3373 -2213.3373 -3383.4025 3383.4025 - 2562 6.0229749e-05 -2213.3373 -2213.3373 -3383.4033 3383.4033 -Loop time of 0.111822 on 1 procs for 112 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32469281 -2213.33730392 -2213.33730494 - Force two-norm initial, final = 0.25484 0.00990833 - Force max component initial, final = 0.0303204 0.000634633 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 112 112 - -Pair time (%) = 0.0995336 (89.0106) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000911474 (0.815111) -Outpt time (%) = 0.00074625 (0.667355) -Other time (%) = 0.0106308 (9.50693) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2562 0 -2213.3373 -2213.3373 -3383.4037 3383.4037 - 2563 6.4010272e-08 -2213.3373 -2213.3373 -3383.4037 3383.4037 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33730494 -2213.33730494 -2213.33730494 - Force two-norm initial, final = 0.00990833 0.00990833 - Force max component initial, final = 0.000634633 0.000634633 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184512 (86.9942) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.809353) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258684 (12.1965) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2400 0 -2213.2993 -2213.2993 -3391.0301 3391.0301 - 2410 0.018733302 -2213.3004 -2213.3004 -3390.2773 3390.2773 - 2420 0.10268915 -2213.3057 -2213.3057 -3384.3549 3384.3549 - 2430 0.26376759 -2213.3202 -2213.3202 -3386.1706 3386.1706 - 2440 0.00042950617 -2213.329 -2213.329 -3385.6878 3385.6878 - 2450 0.0210244 -2213.3304 -2213.3304 -3382.8805 3382.8805 - 2460 0.00061661433 -2213.3344 -2213.3344 -3383.2526 3383.2526 - 2470 0.023277693 -2213.3354 -2213.3354 -3383.2371 3383.2371 - 2480 0.0056987773 -2213.3358 -2213.3358 -3383.6519 3383.6519 - 2490 0.0087292337 -2213.3367 -2213.3367 -3383.4883 3383.4883 - 2500 0.00073696799 -2213.3368 -2213.3368 -3383.4502 3383.4502 - 2510 0.0057869684 -2213.3371 -2213.3371 -3383.3831 3383.3831 - 2520 3.8643816e-05 -2213.3373 -2213.3373 -3383.4028 3383.4028 - 2523 0.00011095915 -2213.3373 -2213.3373 -3383.4011 3383.4011 -Loop time of 0.124337 on 1 procs for 123 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29931474 -2213.33732022 -2213.33732144 - Force two-norm initial, final = 0.498682 0.00912885 - Force max component initial, final = 0.0454501 0.000582994 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 123 123 - -Pair time (%) = 0.108481 (87.2477) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000993967 (0.799414) -Outpt time (%) = 0.000795841 (0.640068) -Other time (%) = 0.014066 (11.3128) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2523 0 -2213.3373 -2213.3373 -3383.4019 3383.4019 - 2524 5.4335206e-08 -2213.3373 -2213.3373 -3383.4019 3383.4019 -Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732144 -2213.33732144 -2213.33732144 - Force two-norm initial, final = 0.00912885 0.00912885 - Force max component initial, final = 0.000582994 0.000582994 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185728 (85.7835) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.737804) -Outpt time (%) = 0 (0) -Other time (%) = 0.000291824 (13.4787) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2450 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 - 2460 0.037242125 -2213.2836 -2213.2836 -3379.6885 3379.6885 - 2470 0.16563735 -2213.2928 -2213.2928 -3390.8128 3390.8128 - 2480 0.37303416 -2213.31 -2213.31 -3375.5365 3375.5365 - 2490 0.1766799 -2213.3326 -2213.3326 -3382.669 3382.669 - 2500 0.024395431 -2213.3331 -2213.3331 -3382.9616 3382.9616 - 2510 0.011169354 -2213.3346 -2213.3346 -3383.5642 3383.5642 - 2520 0.0042651717 -2213.3349 -2213.3349 -3383.174 3383.174 - 2530 0.013249997 -2213.3356 -2213.3356 -3383.3959 3383.3959 - 2540 0.011354294 -2213.3366 -2213.3366 -3383.4448 3383.4448 - 2550 0.0017861798 -2213.3367 -2213.3367 -3383.5282 3383.5282 - 2560 0.0063448218 -2213.337 -2213.337 -3383.1302 3383.1302 - 2570 0.00021502392 -2213.3371 -2213.3371 -3383.2087 3383.2087 - 2580 3.5939442e-05 -2213.3372 -2213.3372 -3383.4895 3383.4895 - 2590 0.0003655778 -2213.3372 -2213.3372 -3383.3583 3383.3583 - 2600 0.0020506319 -2213.3373 -2213.3373 -3383.2734 3383.2734 - 2610 5.0459237e-05 -2213.3374 -2213.3374 -3383.3241 3383.3241 - 2612 0.0001121807 -2213.3374 -2213.3374 -3383.3616 3383.3616 -Loop time of 0.161647 on 1 procs for 162 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28141777 -2213.33736896 -2213.33737048 - Force two-norm initial, final = 0.70445 0.0088213 - Force max component initial, final = 0.0836465 0.000662398 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 162 162 - -Pair time (%) = 0.143495 (88.7704) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00131202 (0.811657) -Outpt time (%) = 0.00108552 (0.671538) -Other time (%) = 0.0157547 (9.74637) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2612 0 -2213.3374 -2213.3374 -3383.3623 3383.3623 - 2613 5.0735706e-08 -2213.3374 -2213.3374 -3383.3623 3383.3623 -Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737048 -2213.33737048 -2213.33737048 - Force two-norm initial, final = 0.0088213 0.0088213 - Force max component initial, final = 0.000662398 0.000662398 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (84.0013) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.769064) -Outpt time (%) = 0 (0) -Other time (%) = 0.000335217 (15.2296) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.3154 -2213.3154 -3385.0974 3385.0974 - 2510 0.017573024 -2213.3164 -2213.3164 -3385.0982 3385.0982 - 2520 0.12574863 -2213.3232 -2213.3232 -3384.6547 3384.6547 - 2530 0.17507537 -2213.3317 -2213.3317 -3379.4097 3379.4097 - 2540 0.12429828 -2213.3335 -2213.3335 -3384.2829 3384.2829 - 2550 0.030224501 -2213.3349 -2213.3349 -3383.9206 3383.9206 - 2560 0.015081035 -2213.3366 -2213.3366 -3383.189 3383.189 - 2570 0.00073241862 -2213.3369 -2213.3369 -3383.3803 3383.3803 - 2580 0.004085094 -2213.3371 -2213.3371 -3383.5974 3383.5974 - 2590 0.00081068422 -2213.3373 -2213.3373 -3383.196 3383.196 - 2600 0.00035344507 -2213.3373 -2213.3373 -3383.2828 3383.2828 - 2610 0.0011352273 -2213.3374 -2213.3374 -3383.4253 3383.4253 - 2613 5.7728381e-05 -2213.3374 -2213.3374 -3383.4281 3383.4281 -Loop time of 0.112167 on 1 procs for 113 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31535033 -2213.33737258 -2213.33737396 - Force two-norm initial, final = 0.476573 0.00984518 - Force max component initial, final = 0.0601496 0.000790601 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 113 113 - -Pair time (%) = 0.0998375 (89.0078) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00090003 (0.802401) -Outpt time (%) = 0.000737906 (0.657863) -Other time (%) = 0.0106916 (9.53189) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2613 0 -2213.3374 -2213.3374 -3383.4285 3383.4285 - 2614 6.3196938e-08 -2213.3374 -2213.3374 -3383.4285 3383.4285 -Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737396 -2213.33737396 -2213.33737396 - Force two-norm initial, final = 0.00984518 0.00984518 - Force max component initial, final = 0.000790601 0.000790601 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (87.3931) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.787933) -Outpt time (%) = 0 (0) -Other time (%) = 0.00025034 (11.819) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2673 -2213.2673 -3394.1584 3394.1584 - 2560 0.021230572 -2213.2686 -2213.2686 -3393.6611 3393.6611 - 2570 0.14723632 -2213.2765 -2213.2765 -3389.5842 3389.5842 - 2580 0.51396874 -2213.3028 -2213.3028 -3384.1329 3384.1329 - 2590 0.19198739 -2213.3318 -2213.3318 -3381.9849 3381.9849 - 2600 0.014953253 -2213.3329 -2213.3329 -3383.9911 3383.9911 - 2610 0.0052310906 -2213.334 -2213.334 -3384.338 3384.338 - 2620 0.010197862 -2213.336 -2213.336 -3383.244 3383.244 - 2630 0.0014216412 -2213.3361 -2213.3361 -3383.6151 3383.6151 - 2640 0.0048635818 -2213.3364 -2213.3364 -3383.3673 3383.3673 - 2650 0.0030098393 -2213.3369 -2213.3369 -3383.289 3383.289 - 2660 0.00066539485 -2213.337 -2213.337 -3383.4352 3383.4352 - 2670 0.0023954343 -2213.3371 -2213.3371 -3383.4759 3383.4759 - 2680 2.8683453e-05 -2213.3373 -2213.3373 -3383.4441 3383.4441 - 2690 0.00027962468 -2213.3373 -2213.3373 -3383.3693 3383.3693 - 2700 2.8681736e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902 - 2702 9.0147303e-05 -2213.3373 -2213.3373 -3383.3976 3383.3976 -Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.2673136 -2213.33733976 -2213.33734118 - Force two-norm initial, final = 0.525238 0.00771307 - Force max component initial, final = 0.0927077 0.0005535 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 152 152 - -Pair time (%) = 0.134463 (89.3935) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121069 (0.804888) -Outpt time (%) = 0.0010035 (0.667147) -Other time (%) = 0.0137398 (9.13448) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2702 0 -2213.3373 -2213.3373 -3383.3982 3383.3982 - 2703 3.8788514e-08 -2213.3373 -2213.3373 -3383.3982 3383.3982 -Loop time of 0.00210595 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734118 -2213.33734118 -2213.33734118 - Force two-norm initial, final = 0.00771307 0.00771307 - Force max component initial, final = 0.0005535 0.0005535 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (87.8977) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.803804) -Outpt time (%) = 0 (0) -Other time (%) = 0.000237942 (11.2985) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2972 -2213.2972 -3381.3696 3381.3696 - 2610 0.045315352 -2213.2998 -2213.2998 -3382.1329 3382.1329 - 2620 0.25782925 -2213.3137 -2213.3137 -3386.8619 3386.8619 - 2630 0.24678884 -2213.3236 -2213.3236 -3373.8317 3373.8317 - 2640 0.00062209718 -2213.331 -2213.331 -3380.8968 3380.8968 - 2650 0.021424465 -2213.3326 -2213.3326 -3384.5444 3384.5444 - 2660 0.006715864 -2213.3342 -2213.3342 -3383.1949 3383.1949 - 2670 0.023880222 -2213.3352 -2213.3352 -3382.9276 3382.9276 - 2680 3.613163e-05 -2213.3363 -2213.3363 -3383.3789 3383.3789 - 2690 0.0019911393 -2213.3364 -2213.3364 -3383.4242 3383.4242 - 2700 0.010237799 -2213.3369 -2213.3369 -3383.3437 3383.3437 - 2710 0.00017477097 -2213.3373 -2213.3373 -3383.3899 3383.3899 - 2720 0.00076473221 -2213.3373 -2213.3373 -3383.4177 3383.4177 - 2728 0.00021292407 -2213.3373 -2213.3373 -3383.4086 3383.4086 -Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29716109 -2213.33734486 -2213.3373473 - Force two-norm initial, final = 0.771583 0.00712557 - Force max component initial, final = 0.100529 0.000491577 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.113377 (89.0742) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00101042 (0.793831) -Outpt time (%) = 0.000799179 (0.627872) -Other time (%) = 0.0120971 (9.50405) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2728 0 -2213.3373 -2213.3373 -3383.41 3383.41 - 2729 3.3104558e-08 -2213.3373 -2213.3373 -3383.41 3383.41 -Loop time of 0.00212121 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373473 -2213.3373473 -2213.3373473 - Force two-norm initial, final = 0.00712557 0.00712557 - Force max component initial, final = 0.000491577 0.000491577 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (87.1755) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.753063) -Outpt time (%) = 0 (0) -Other time (%) = 0.000256062 (12.0715) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2500 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 - 2510 0.038705924 -2213.2208 -2213.2208 -3391.5357 3391.5357 - 2520 0.3068273 -2213.2365 -2213.2365 -3391.4196 3391.4196 - 2530 0.77012137 -2213.2786 -2213.2786 -3384.5112 3384.5112 - 2540 0.20976304 -2213.328 -2213.328 -3381.5925 3381.5925 - 2550 6.862411e-05 -2213.3297 -2213.3297 -3383.6705 3383.6705 - 2560 0.0099273358 -2213.3303 -2213.3303 -3383.8112 3383.8112 - 2570 0.055588137 -2213.3335 -2213.3335 -3383.4674 3383.4674 - 2580 2.0964003e-05 -2213.3366 -2213.3366 -3383.399 3383.399 - 2590 0.0025245334 -2213.3367 -2213.3367 -3383.4334 3383.4334 - 2600 0.00018028555 -2213.3372 -2213.3372 -3383.3809 3383.3809 - 2610 0.00022049185 -2213.3372 -2213.3372 -3383.4228 3383.4228 - 2620 0.0012250191 -2213.3373 -2213.3373 -3383.4262 3383.4262 - 2630 4.0521589e-06 -2213.3373 -2213.3373 -3383.4063 3383.4063 - 2640 0.00015160998 -2213.3373 -2213.3373 -3383.3931 3383.3931 - 2643 0.00026686858 -2213.3373 -2213.3373 -3383.3977 3383.3977 -Loop time of 0.141369 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.21848619 -2213.33733565 -2213.33733897 - Force two-norm initial, final = 0.704411 0.00767444 - Force max component initial, final = 0.106027 0.000537181 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.126051 (89.1644) -Neigh time (%) = 0 (0) -Comm time (%) = 0.001158 (0.819133) -Outpt time (%) = 0.000935555 (0.661783) -Other time (%) = 0.0132246 (9.35468) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2643 0 -2213.3373 -2213.3373 -3383.3995 3383.3995 - 2644 3.8401014e-08 -2213.3373 -2213.3373 -3383.3995 3383.3995 -Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733897 -2213.33733897 -2213.33733897 - Force two-norm initial, final = 0.00767444 0.00767444 - Force max component initial, final = 0.000537181 0.000537181 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.7344) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.722837) -Outpt time (%) = 0 (0) -Other time (%) = 0.000243664 (11.5428) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.2662 -2213.2662 -3391.6073 3391.6073 - 2560 0.0096248857 -2213.2668 -2213.2668 -3391.4146 3391.4146 - 2570 0.11661273 -2213.2724 -2213.2724 -3389.5875 3389.5875 - 2580 0.4483206 -2213.2996 -2213.2996 -3385.5804 3385.5804 - 2590 0.020122509 -2213.3307 -2213.3307 -3383.371 3383.371 - 2600 4.4997539e-05 -2213.3315 -2213.3315 -3383.6991 3383.6991 - 2610 0.0065563249 -2213.3319 -2213.3319 -3383.6135 3383.6135 - 2620 0.041575094 -2213.3343 -2213.3343 -3383.4239 3383.4239 - 2630 1.8146689e-05 -2213.3367 -2213.3367 -3383.4563 3383.4563 - 2640 0.0016942734 -2213.3368 -2213.3368 -3383.5049 3383.5049 - 2650 0.0087667544 -2213.3373 -2213.3373 -3383.3391 3383.3391 - 2660 0.0019701006 -2213.3373 -2213.3373 -3383.3724 3383.3724 - 2666 9.6124952e-06 -2213.3374 -2213.3374 -3383.3649 3383.3649 -Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26622677 -2213.33735039 -2213.33735058 - Force two-norm initial, final = 0.345064 0.00910498 - Force max component initial, final = 0.0373437 0.000780457 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 116 116 - -Pair time (%) = 0.102919 (89.1316) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000929594 (0.80506) -Outpt time (%) = 0.000742912 (0.643387) -Other time (%) = 0.0108771 (9.41996) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2666 0 -2213.3374 -2213.3374 -3383.365 3383.365 - 2667 5.4051446e-08 -2213.3374 -2213.3374 -3383.365 3383.365 -Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735058 -2213.33735058 -2213.33735058 - Force two-norm initial, final = 0.00910498 0.00910498 - Force max component initial, final = 0.000780457 0.000780457 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (87.0136) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.706516) -Outpt time (%) = 0 (0) -Other time (%) = 0.000261068 (12.2799) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2668 -2213.2668 -3391.8369 3391.8369 - 2610 0.014403887 -2213.2677 -2213.2677 -3391.5436 3391.5436 - 2620 0.12394366 -2213.2737 -2213.2737 -3389.0496 3389.0496 - 2630 0.43469087 -2213.2998 -2213.2998 -3386.0449 3386.0449 - 2640 0.053204418 -2213.3306 -2213.3306 -3382.8974 3382.8974 - 2650 0.014971974 -2213.3315 -2213.3315 -3383.7526 3383.7526 - 2660 0.070565493 -2213.3352 -2213.3352 -3383.5959 3383.5959 - 2670 0.02088313 -2213.3366 -2213.3366 -3383.5236 3383.5236 - 2680 0.00028862529 -2213.337 -2213.337 -3383.4365 3383.4365 - 2690 0.0020119834 -2213.3371 -2213.3371 -3383.4892 3383.4892 - 2700 0.00033080693 -2213.3373 -2213.3373 -3383.2236 3383.2236 - 2709 0.00049611693 -2213.3374 -2213.3374 -3383.3444 3383.3444 -Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26682443 -2213.33735344 -2213.3373567 - Force two-norm initial, final = 0.430468 0.00831366 - Force max component initial, final = 0.0352718 0.000765058 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 109 109 - -Pair time (%) = 0.0967703 (88.6849) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000892878 (0.818275) -Outpt time (%) = 0.000677109 (0.620534) -Other time (%) = 0.0107768 (9.87633) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2709 0 -2213.3374 -2213.3374 -3383.3479 3383.3479 - 2710 4.5064394e-08 -2213.3374 -2213.3374 -3383.3479 3383.3479 -Loop time of 0.00225496 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373567 -2213.3373567 -2213.3373567 - Force two-norm initial, final = 0.00831366 0.00831366 - Force max component initial, final = 0.000765058 0.000765058 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198317 (87.9467) -Neigh time (%) = 0 (0) -Comm time (%) = 1.69277e-05 (0.750687) -Outpt time (%) = 0 (0) -Other time (%) = 0.000254869 (11.3026) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2550 0 -2213.3 -2213.3 -3387.6226 3387.6226 - 2560 0.021928567 -2213.3013 -2213.3013 -3387.4903 3387.4903 - 2570 0.15529049 -2213.3096 -2213.3096 -3386.0418 3386.0418 - 2580 0.37017857 -2213.3285 -2213.3285 -3381.6262 3381.6262 - 2590 0.24536321 -2213.3291 -2213.3291 -3380.7244 3380.7244 - 2600 0.047107757 -2213.3329 -2213.3329 -3382.9619 3382.9619 - 2610 0.0050505127 -2213.3365 -2213.3365 -3383.2007 3383.2007 - 2620 0.00016882305 -2213.337 -2213.337 -3383.009 3383.009 - 2630 0.00021013506 -2213.3371 -2213.3371 -3383.4755 3383.4755 - 2640 0.0008133154 -2213.3372 -2213.3372 -3383.2271 3383.2271 - 2650 0.0001682763 -2213.3373 -2213.3373 -3383.2547 3383.2547 - 2660 6.463429e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166 - 2670 0.00035425917 -2213.3373 -2213.3373 -3383.4314 3383.4314 - 2680 0.0007774323 -2213.3374 -2213.3374 -3383.4153 3383.4153 - 2687 0.0002260649 -2213.3374 -2213.3374 -3383.3872 3383.3872 -Loop time of 0.135642 on 1 procs for 137 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29999413 -2213.33738396 -2213.3373849 - Force two-norm initial, final = 0.532617 0.00240984 - Force max component initial, final = 0.0661111 0.000210419 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 137 137 - -Pair time (%) = 0.120646 (88.944) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00110698 (0.816102) -Outpt time (%) = 0.000871181 (0.642265) -Other time (%) = 0.0130184 (9.59759) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2687 0 -2213.3374 -2213.3374 -3383.3888 3383.3888 - 2688 3.7863941e-09 -2213.3374 -2213.3374 -3383.3888 3383.3888 -Loop time of 0.0021131 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373849 -2213.3373849 -2213.3373849 - Force two-norm initial, final = 0.00240984 0.00240984 - Force max component initial, final = 0.000210419 0.000210419 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.6453) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.857497) -Outpt time (%) = 0 (0) -Other time (%) = 0.000242949 (11.4972) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.2971 -2213.2971 -3383.0832 3383.0832 - 2610 0.026711301 -2213.2987 -2213.2987 -3383.1998 3383.1998 - 2620 0.17872613 -2213.3083 -2213.3083 -3384.3104 3384.3104 - 2630 0.29216294 -2213.3208 -2213.3208 -3382.9059 3382.9059 - 2640 0.17152274 -2213.3341 -2213.3341 -3382.8099 3382.8099 - 2650 0.00010727926 -2213.336 -2213.336 -3383.8358 3383.8358 - 2660 0.0048611717 -2213.3364 -2213.3364 -3383.4288 3383.4288 - 2670 0.013957165 -2213.3369 -2213.3369 -3383.4417 3383.4417 - 2680 0.00069180292 -2213.337 -2213.337 -3383.5594 3383.5594 - 2690 0.0013629117 -2213.3371 -2213.3371 -3383.2408 3383.2408 - 2700 0.00080794577 -2213.3372 -2213.3372 -3383.3853 3383.3853 - 2710 0.0034196705 -2213.3373 -2213.3373 -3383.4444 3383.4444 - 2720 0.00016531188 -2213.3373 -2213.3373 -3383.4241 3383.4241 - 2730 0.00043340321 -2213.3373 -2213.3373 -3383.3809 3383.3809 - 2740 0.00043671154 -2213.3374 -2213.3374 -3383.3907 3383.3907 - 2750 5.5303864e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947 - 2755 9.3085976e-05 -2213.3374 -2213.3374 -3383.392 3383.392 -Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29711701 -2213.33737005 -2213.33737156 - Force two-norm initial, final = 0.587493 0.00722083 - Force max component initial, final = 0.155851 0.000534424 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 155 155 - -Pair time (%) = 0.137447 (89.0672) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00125623 (0.814052) -Outpt time (%) = 0.00099802 (0.64673) -Other time (%) = 0.014617 (9.47199) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2755 0 -2213.3374 -2213.3374 -3383.3927 3383.3927 - 2756 3.3995584e-08 -2213.3374 -2213.3374 -3383.3927 3383.3927 -Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737156 -2213.33737156 -2213.33737156 - Force two-norm initial, final = 0.00722083 0.00722083 - Force max component initial, final = 0.000534424 0.000534424 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (87.125) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.707786) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258207 (12.1672) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.2674 -2213.2674 -3388.5439 3388.5439 - 2660 0.029422713 -2213.2692 -2213.2692 -3388.1233 3388.1233 - 2670 0.23826406 -2213.2819 -2213.2819 -3385.013 3385.013 - 2680 0.44135915 -2213.3051 -2213.3051 -3387.2843 3387.2843 - 2690 0.083231362 -2213.3323 -2213.3323 -3380.9013 3380.9013 - 2700 0.020457728 -2213.3338 -2213.3338 -3383.6899 3383.6899 - 2710 0.0047549581 -2213.3349 -2213.3349 -3383.3367 3383.3367 - 2720 0.015858244 -2213.3357 -2213.3357 -3382.2911 3382.2911 - 2730 0.00028637779 -2213.336 -2213.336 -3383.5766 3383.5766 - 2740 0.0030536443 -2213.3362 -2213.3362 -3383.1699 3383.1699 - 2750 0.00013067807 -2213.3369 -2213.3369 -3383.3154 3383.3154 - 2760 0.0002403376 -2213.3369 -2213.3369 -3383.4779 3383.4779 - 2770 0.0021467215 -2213.3371 -2213.3371 -3383.3986 3383.3986 - 2780 0.0012068061 -2213.3373 -2213.3373 -3383.4572 3383.4572 - 2788 0.00064752473 -2213.3374 -2213.3374 -3383.3977 3383.3977 -Loop time of 0.136843 on 1 procs for 138 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26741817 -2213.33735694 -2213.33735985 - Force two-norm initial, final = 0.613243 0.00594813 - Force max component initial, final = 0.0841646 0.000410054 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 138 138 - -Pair time (%) = 0.122091 (89.2198) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111485 (0.814689) -Outpt time (%) = 0.000867367 (0.633841) -Other time (%) = 0.0127697 (9.33164) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2788 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 - 2789 2.3067999e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 -Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735985 -2213.33735985 -2213.33735985 - Force two-norm initial, final = 0.00594813 0.00594813 - Force max component initial, final = 0.000410054 0.000410054 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (87.5593) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.812825) -Outpt time (%) = 0 (0) -Other time (%) = 0.000245571 (11.6279) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2600 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 - 2610 0.024012459 -2213.3143 -2213.3143 -3385.0428 3385.0428 - 2620 0.1560188 -2213.3226 -2213.3226 -3384.6054 3384.6054 - 2630 0.17845567 -2213.3296 -2213.3296 -3381.431 3381.431 - 2640 0.055799882 -2213.3331 -2213.3331 -3382.2834 3382.2834 - 2650 0.013796258 -2213.334 -2213.334 -3384.1597 3384.1597 - 2660 0.059102094 -2213.336 -2213.336 -3383.1694 3383.1694 - 2670 0.0037539485 -2213.3362 -2213.3362 -3382.8883 3382.8883 - 2680 0.00049010295 -2213.3365 -2213.3365 -3383.662 3383.662 - 2690 0.0022027486 -2213.3366 -2213.3366 -3383.2734 3383.2734 - 2700 0.009355136 -2213.337 -2213.337 -3382.8801 3382.8801 - 2710 0.0011540265 -2213.3373 -2213.3373 -3383.2751 3383.2751 - 2720 7.9064641e-05 -2213.3373 -2213.3373 -3383.4395 3383.4395 - 2730 0.00034270793 -2213.3373 -2213.3373 -3383.3897 3383.3897 -Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31286579 -2213.33732883 -2213.33733305 - Force two-norm initial, final = 0.558311 0.00978883 - Force max component initial, final = 0.0508449 0.000698887 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.114748 (87.8364) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104308 (0.798447) -Outpt time (%) = 0.000797987 (0.610834) -Other time (%) = 0.0140493 (10.7543) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2730 0 -2213.3373 -2213.3373 -3383.392 3383.392 - 2731 6.2475607e-08 -2213.3373 -2213.3373 -3383.392 3383.392 -Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733305 -2213.33733305 -2213.33733305 - Force two-norm initial, final = 0.00978883 0.00978883 - Force max component initial, final = 0.000698887 0.000698887 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185299 (86.5865) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.735294) -Outpt time (%) = 0 (0) -Other time (%) = 0.00027132 (12.6783) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.2666 -2213.2666 -3392.0158 3392.0158 - 2660 0.011474406 -2213.2673 -2213.2673 -3391.7497 3391.7497 - 2670 0.10295297 -2213.2728 -2213.2728 -3389.5534 3389.5534 - 2680 0.53473073 -2213.3008 -2213.3008 -3384.884 3384.884 - 2690 0.10162293 -2213.3324 -2213.3324 -3381.969 3381.969 - 2700 0.00015196268 -2213.3329 -2213.3329 -3383.9723 3383.9723 - 2710 0.0093554635 -2213.3335 -2213.3335 -3383.2729 3383.2729 - 2720 0.034363237 -2213.3351 -2213.3351 -3383.7761 3383.7761 - 2730 0.00025311486 -2213.336 -2213.336 -3383.6421 3383.6421 - 2740 0.0032605926 -2213.3362 -2213.3362 -3383.3804 3383.3804 - 2750 0.018372607 -2213.3371 -2213.3371 -3383.1258 3383.1258 - 2760 0.00083597039 -2213.3373 -2213.3373 -3383.3835 3383.3835 - 2770 0.00019239661 -2213.3373 -2213.3373 -3383.4435 3383.4435 - 2780 0.00063477799 -2213.3373 -2213.3373 -3383.4021 3383.4021 - 2789 8.5905646e-05 -2213.3373 -2213.3373 -3383.3926 3383.3926 -Loop time of 0.139723 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26663662 -2213.33734105 -2213.33734249 - Force two-norm initial, final = 0.382699 0.00814832 - Force max component initial, final = 0.0337523 0.000611296 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.122969 (88.0094) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00111747 (0.799775) -Outpt time (%) = 0.000871658 (0.623848) -Other time (%) = 0.0147645 (10.567) - -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 = 0 -Dangerous builds = 0 -Memory usage per processor = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2789 0 -2213.3373 -2213.3373 -3383.3932 3383.3932 - 2790 4.3289701e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932 -Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734249 -2213.33734249 -2213.33734249 - Force two-norm initial, final = 0.00814832 0.00814832 - Force max component initial, final = 0.000611296 0.000611296 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00199413 (84.2466) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.674859) -Outpt time (%) = 0 (0) -Other time (%) = 0.000356913 (15.0786) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3094 -2213.3094 -3387.1922 3387.1922 - 2710 0.0085597116 -2213.3099 -2213.3099 -3386.9684 3386.9684 - 2720 0.080153038 -2213.3141 -2213.3141 -3385.0813 3385.0813 - 2730 0.23945081 -2213.3265 -2213.3265 -3382.4117 3382.4117 - 2740 0.024467383 -2213.3318 -2213.3318 -3384.5894 3384.5894 - 2750 0.0020719009 -2213.3348 -2213.3348 -3385.4194 3385.4194 - 2760 0.0065729328 -2213.3358 -2213.3358 -3383.1408 3383.1408 - 2770 0.001094628 -2213.336 -2213.336 -3383.7208 3383.7208 - 2780 0.007423536 -2213.3364 -2213.3364 -3383.4453 3383.4453 - 2790 0.00086693863 -2213.3371 -2213.3371 -3384.4478 3384.4478 - 2800 0.0013914678 -2213.3373 -2213.3373 -3383.5232 3383.5232 - 2810 0.00017121774 -2213.3373 -2213.3373 -3383.4228 3383.4228 - 2820 0.00066348549 -2213.3373 -2213.3373 -3383.4943 3383.4943 - 2822 0.0008368768 -2213.3374 -2213.3374 -3383.4421 3383.4421 -Loop time of 0.124904 on 1 procs for 122 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30941025 -2213.33734449 -2213.33735239 - Force two-norm initial, final = 0.328645 0.00830224 - Force max component initial, final = 0.0555676 0.000661061 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 122 122 - -Pair time (%) = 0.110055 (88.1117) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0010066 (0.805902) -Outpt time (%) = 0.00087285 (0.698817) -Other time (%) = 0.0129695 (10.3836) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2822 0 -2213.3374 -2213.3374 -3383.4478 3383.4478 - 2823 4.4940607e-08 -2213.3374 -2213.3374 -3383.4478 3383.4478 -Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735239 -2213.33735239 -2213.33735239 - Force two-norm initial, final = 0.00830224 0.00830224 - Force max component initial, final = 0.000661061 0.000661061 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184488 (83.5908) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.734579) -Outpt time (%) = 0 (0) -Other time (%) = 0.000345945 (15.6746) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2650 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 - 2660 0.011839027 -2213.2846 -2213.2846 -3387.3736 3387.3736 - 2670 0.088700033 -2213.2892 -2213.2892 -3387.3693 3387.3693 - 2680 0.36427115 -2213.3101 -2213.3101 -3383.4036 3383.4036 - 2690 0.10534584 -2213.332 -2213.332 -3383.3251 3383.3251 - 2700 0.014083164 -2213.3329 -2213.3329 -3383.6727 3383.6727 - 2710 0.0032538307 -2213.3347 -2213.3347 -3382.9293 3382.9293 - 2720 0.0064724875 -2213.336 -2213.336 -3383.5195 3383.5195 - 2730 0.00097495039 -2213.3361 -2213.3361 -3383.4566 3383.4566 - 2740 0.004818855 -2213.3364 -2213.3364 -3383.4817 3383.4817 - 2750 0.023677686 -2213.3369 -2213.3369 -3383.0483 3383.0483 - 2760 0.0022853236 -2213.3373 -2213.3373 -3383.4009 3383.4009 - 2770 0.00016480837 -2213.3373 -2213.3373 -3383.4036 3383.4036 - 2780 0.00064945216 -2213.3373 -2213.3373 -3383.3904 3383.3904 - 2783 0.00095890265 -2213.3373 -2213.3373 -3383.3858 3383.3858 -Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28389721 -2213.33733035 -2213.33734135 - Force two-norm initial, final = 0.392792 0.00990066 - Force max component initial, final = 0.0302612 0.000635432 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 133 133 - -Pair time (%) = 0.117426 (88.0139) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105119 (0.78789) -Outpt time (%) = 0.000871897 (0.653507) -Other time (%) = 0.0140686 (10.5448) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2783 0 -2213.3373 -2213.3373 -3383.3923 3383.3923 - 2784 6.3911167e-08 -2213.3373 -2213.3373 -3383.3923 3383.3923 -Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734135 -2213.33734135 -2213.33734135 - Force two-norm initial, final = 0.00990066 0.00990066 - Force max component initial, final = 0.000635432 0.000635432 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00186205 (88.1291) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.767321) -Outpt time (%) = 0 (0) -Other time (%) = 0.000234604 (11.1036) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.2586 -2213.2586 -3391.4332 3391.4332 - 2710 0.082101662 -2213.2634 -2213.2634 -3390.511 3390.511 - 2720 0.32814875 -2213.2811 -2213.2811 -3383.6167 3383.6167 - 2730 0.40142879 -2213.2984 -2213.2984 -3390.2594 3390.2594 - 2740 0.0012930956 -2213.318 -2213.318 -3388.0956 3388.0956 - 2750 0.054325127 -2213.3216 -2213.3216 -3383.5104 3383.5104 - 2760 0.2406098 -2213.3309 -2213.3309 -3381.6804 3381.6804 - 2770 0.01316281 -2213.3322 -2213.3322 -3384.8502 3384.8502 - 2780 0.0017772697 -2213.3332 -2213.3332 -3383.1487 3383.1487 - 2790 0.010195411 -2213.3338 -2213.3338 -3384.078 3384.078 - 2800 0.039560008 -2213.3358 -2213.3358 -3384.3743 3384.3743 - 2810 0.0011629948 -2213.337 -2213.337 -3383.6226 3383.6226 - 2820 0.0001331887 -2213.3371 -2213.3371 -3383.3772 3383.3772 - 2830 0.0011943374 -2213.3371 -2213.3371 -3383.4371 3383.4371 - 2840 0.0039737228 -2213.3373 -2213.3373 -3383.1072 3383.1072 - 2850 0.00026124536 -2213.3374 -2213.3374 -3383.3961 3383.3961 -Loop time of 0.148472 on 1 procs for 150 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25858293 -2213.33736825 -2213.33736989 - Force two-norm initial, final = 1.04924 0.00543455 - Force max component initial, final = 0.121916 0.000526651 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 150 150 - -Pair time (%) = 0.133126 (89.6643) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00121188 (0.816235) -Outpt time (%) = 0.000938654 (0.632209) -Other time (%) = 0.013195 (8.88722) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3374 -2213.3374 -3383.3979 3383.3979 - 2851 1.9256458e-08 -2213.3374 -2213.3374 -3383.3979 3383.3979 -Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736989 -2213.33736989 -2213.33736989 - Force two-norm initial, final = 0.00543455 0.00543455 - Force max component initial, final = 0.000526651 0.000526651 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185204 (87.8534) -Neigh time (%) = 0 (0) -Comm time (%) = 1.57356e-05 (0.746437) -Outpt time (%) = 0 (0) -Other time (%) = 0.000240326 (11.4001) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.2899 -2213.2899 -3391.4876 3391.4876 - 2760 0.014074974 -2213.2907 -2213.2907 -3391.1106 3391.1106 - 2770 0.12670339 -2213.2973 -2213.2973 -3388.0414 3388.0414 - 2780 0.41558642 -2213.3205 -2213.3205 -3385.347 3385.347 - 2790 0.032035556 -2213.3294 -2213.3294 -3385.593 3385.593 - 2800 0.019528299 -2213.3326 -2213.3326 -3383.526 3383.526 - 2810 0.007772179 -2213.333 -2213.333 -3383.9986 3383.9986 - 2820 0.026417942 -2213.3344 -2213.3344 -3384.1261 3384.1261 - 2830 6.0513449e-05 -2213.336 -2213.336 -3383.7579 3383.7579 - 2840 3.2154235e-05 -2213.3361 -2213.3361 -3383.4948 3383.4948 - 2850 0.0014244056 -2213.3362 -2213.3362 -3383.5232 3383.5232 - 2860 0.0090372275 -2213.3367 -2213.3367 -3383.3478 3383.3478 - 2870 7.7543197e-06 -2213.3373 -2213.3373 -3383.3872 3383.3872 - 2880 9.7489476e-06 -2213.3373 -2213.3373 -3383.4144 3383.4144 - 2890 0.00019452987 -2213.3373 -2213.3373 -3383.3944 3383.3944 - 2899 0.00088417604 -2213.3373 -2213.3373 -3383.3863 3383.3863 -Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.28989121 -2213.3373309 -2213.33734027 - Force two-norm initial, final = 0.423421 0.00760752 - Force max component initial, final = 0.0519814 0.000522813 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 149 149 - -Pair time (%) = 0.131388 (85.7298) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00119519 (0.779857) -Outpt time (%) = 0.000926495 (0.604533) -Other time (%) = 0.0197484 (12.8858) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2899 0 -2213.3373 -2213.3373 -3383.3924 3383.3924 - 2900 3.773415e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924 -Loop time of 0.00244999 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33734027 -2213.33734027 -2213.33734027 - Force two-norm initial, final = 0.00760752 0.00760752 - Force max component initial, final = 0.000522813 0.000522813 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198603 (81.0627) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.62281) -Outpt time (%) = 0 (0) -Other time (%) = 0.000448704 (18.3145) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2700 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 - 2710 0.022235945 -2213.3159 -2213.3159 -3375.6989 3375.6989 - 2720 0.10016167 -2213.3214 -2213.3214 -3387.8421 3387.8421 - 2730 0.13921509 -2213.3268 -2213.3268 -3374.0037 3374.0037 - 2740 0.22213934 -2213.3353 -2213.3353 -3381.2189 3381.2189 - 2750 4.1113129e-05 -2213.3357 -2213.3357 -3384.1085 3384.1085 - 2760 0.003321959 -2213.3359 -2213.3359 -3383.4274 3383.4274 - 2770 0.011586345 -2213.3365 -2213.3365 -3383.8676 3383.8676 - 2780 9.4651421e-06 -2213.3372 -2213.3372 -3383.433 3383.433 - 2790 0.00067870001 -2213.3372 -2213.3372 -3383.377 3383.377 - 2800 0.00011146427 -2213.3373 -2213.3373 -3383.4334 3383.4334 - 2810 8.2763747e-05 -2213.3373 -2213.3373 -3383.3946 3383.3946 - 2820 0.00039409013 -2213.3373 -2213.3373 -3383.3694 3383.3694 - 2828 0.0001624835 -2213.3374 -2213.3374 -3383.398 3383.398 -Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.31461564 -2213.3373654 -2213.33736717 - Force two-norm initial, final = 0.54292 0.00554684 - Force max component initial, final = 0.068995 0.000517042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 128 128 - -Pair time (%) = 0.113008 (87.9218) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00102115 (0.794469) -Outpt time (%) = 0.00079608 (0.619363) -Other time (%) = 0.0137072 (10.6644) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2828 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 - 2829 2.00604e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991 -Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736717 -2213.33736717 -2213.33736717 - Force two-norm initial, final = 0.00554684 0.00554684 - Force max component initial, final = 0.000517042 0.000517042 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (86.6228) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.714047) -Outpt time (%) = 0 (0) -Other time (%) = 0.000270605 (12.6632) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.2503 -2213.2503 -3383.6852 3383.6852 - 2760 0.056415708 -2213.2536 -2213.2536 -3384.3678 3384.3678 - 2770 0.32926221 -2213.2711 -2213.2711 -3388.7213 3388.7213 - 2780 0.50761211 -2213.2963 -2213.2963 -3378.2813 3378.2813 - 2790 0.83463839 -2213.3313 -2213.3313 -3375.1945 3375.1945 - 2800 0.0004959604 -2213.3345 -2213.3345 -3382.7693 3382.7693 - 2810 0.012032982 -2213.3352 -2213.3352 -3383.689 3383.689 - 2820 0.00083807003 -2213.3359 -2213.3359 -3383.2896 3383.2896 - 2830 0.0071682256 -2213.3363 -2213.3363 -3383.5793 3383.5793 - 2840 0.0048919848 -2213.337 -2213.337 -3383.3815 3383.3815 - 2850 0.00071114367 -2213.337 -2213.337 -3383.4189 3383.4189 - 2860 0.0042737671 -2213.3373 -2213.3373 -3383.3888 3383.3888 - 2865 3.9868086e-05 -2213.3373 -2213.3373 -3383.3836 3383.3836 -Loop time of 0.116174 on 1 procs for 115 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.25025365 -2213.33733505 -2213.33733613 - Force two-norm initial, final = 0.860195 0.00820684 - Force max component initial, final = 0.121135 0.000597253 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 115 115 - -Pair time (%) = 0.101935 (87.7435) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000945807 (0.814129) -Outpt time (%) = 0.000730038 (0.6284) -Other time (%) = 0.012563 (10.8139) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2865 0 -2213.3373 -2213.3373 -3383.3839 3383.3839 - 2866 4.3913725e-08 -2213.3373 -2213.3373 -3383.3839 3383.3839 -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 = - -2213.33733613 -2213.33733613 -2213.33733613 - Force two-norm initial, final = 0.00820684 0.00820684 - Force max component initial, final = 0.000597253 0.000597253 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185108 (86.1805) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.699301) -Outpt time (%) = 0 (0) -Other time (%) = 0.000281811 (13.1202) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.3077 -2213.3077 -3386.6943 3386.6943 - 2810 0.0085749376 -2213.3082 -2213.3082 -3386.6775 3386.6775 - 2820 0.074937378 -2213.3122 -2213.3122 -3386.4285 3386.4285 - 2830 0.2501625 -2213.3258 -2213.3258 -3383.8073 3383.8073 - 2840 0.039151515 -2213.3349 -2213.3349 -3382.6355 3382.6355 - 2850 0.011650425 -2213.3355 -2213.3355 -3382.8472 3382.8472 - 2860 0.0016466882 -2213.3364 -2213.3364 -3383.1897 3383.1897 - 2870 0.00062511695 -2213.3365 -2213.3365 -3383.207 3383.207 - 2880 0.0050659513 -2213.3368 -2213.3368 -3383.2167 3383.2167 - 2890 0.00069357576 -2213.3373 -2213.3373 -3383.5714 3383.5714 - 2900 7.871773e-07 -2213.3373 -2213.3373 -3383.5234 3383.5234 - 2910 0.00012447788 -2213.3373 -2213.3373 -3383.4962 3383.4962 - 2920 0.00045240171 -2213.3374 -2213.3374 -3383.4371 3383.4371 - 2926 1.4678376e-05 -2213.3374 -2213.3374 -3383.4056 3383.4056 -Loop time of 0.127388 on 1 procs for 126 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30765824 -2213.33736497 -2213.33736532 - Force two-norm initial, final = 0.32996 0.00539294 - Force max component initial, final = 0.063675 0.000387227 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 126 126 - -Pair time (%) = 0.111656 (87.6505) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00101948 (0.800293) -Outpt time (%) = 0.000802994 (0.630353) -Other time (%) = 0.0139093 (10.9189) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2926 0 -2213.3374 -2213.3374 -3383.4057 3383.4057 - 2927 1.8962692e-08 -2213.3374 -2213.3374 -3383.4057 3383.4057 -Loop time of 0.0022409 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33736532 -2213.33736532 -2213.33736532 - Force two-norm initial, final = 0.00539294 0.00539294 - Force max component initial, final = 0.000387227 0.000387227 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184894 (82.5088) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.670284) -Outpt time (%) = 0 (0) -Other time (%) = 0.00037694 (16.8209) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2750 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 - 2760 0.015890016 -2213.3264 -2213.3264 -3384.4924 3384.4924 - 2770 0.11150408 -2213.3319 -2213.3319 -3383.3643 3383.3643 - 2780 0.070884376 -2213.3335 -2213.3335 -3383.2155 3383.2155 - 2790 0.14362569 -2213.3358 -2213.3358 -3382.2172 3382.2172 - 2800 0.013396375 -2213.3369 -2213.3369 -3383.1707 3383.1707 - 2810 0.0018843473 -2213.337 -2213.337 -3383.2827 3383.2827 - 2820 0.0036860052 -2213.3372 -2213.3372 -3383.3384 3383.3384 - 2830 0.0095811524 -2213.3373 -2213.3373 -3383.1891 3383.1891 - 2840 9.6806473e-06 -2213.3373 -2213.3373 -3383.4779 3383.4779 - 2850 0.00020806249 -2213.3374 -2213.3374 -3383.4038 3383.4038 - 2860 1.3284203e-05 -2213.3374 -2213.3374 -3383.4251 3383.4251 - 2870 5.5562711e-06 -2213.3374 -2213.3374 -3383.4017 3383.4017 - 2880 5.481688e-05 -2213.3374 -2213.3374 -3383.4086 3383.4086 - 2890 0.00017677791 -2213.3374 -2213.3374 -3383.3678 3383.3678 - 2893 1.7610158e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862 -Loop time of 0.142275 on 1 procs for 143 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.32544957 -2213.33738715 -2213.33738747 - Force two-norm initial, final = 0.452591 0.0021779 - Force max component initial, final = 0.0407889 0.000206835 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 143 143 - -Pair time (%) = 0.125749 (88.3845) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00113583 (0.798332) -Outpt time (%) = 0.000938177 (0.659412) -Other time (%) = 0.014452 (10.1578) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2893 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 - 2894 3.0926175e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 -Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738747 -2213.33738747 -2213.33738747 - Force two-norm initial, final = 0.0021779 0.0021779 - Force max component initial, final = 0.000206835 0.000206835 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018611 (88.1635) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.768014) -Outpt time (%) = 0 (0) -Other time (%) = 0.00023365 (11.0684) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.2914 -2213.2914 -3383.0809 3383.0809 - 2810 0.019133194 -2213.2925 -2213.2925 -3383.616 3383.616 - 2820 0.13142856 -2213.2991 -2213.2991 -3387.2942 3387.2942 - 2830 0.29592156 -2213.3149 -2213.3149 -3381.9314 3381.9314 - 2840 0.16428124 -2213.3331 -2213.3331 -3382.3131 3382.3131 - 2850 3.6668199e-05 -2213.3338 -2213.3338 -3383.4267 3383.4267 - 2860 0.0047952164 -2213.334 -2213.334 -3383.469 3383.469 - 2870 0.026793574 -2213.3356 -2213.3356 -3383.3972 3383.3972 - 2880 1.4106479e-05 -2213.337 -2213.337 -3383.5488 3383.5488 - 2890 0.0012637482 -2213.3371 -2213.3371 -3383.3809 3383.3809 - 2900 0.00026657808 -2213.3373 -2213.3373 -3383.2971 3383.2971 - 2910 0.00023192101 -2213.3373 -2213.3373 -3383.4218 3383.4218 - 2920 6.1942982e-05 -2213.3373 -2213.3373 -3383.3965 3383.3965 - 2930 0.00044794533 -2213.3373 -2213.3373 -3383.3989 3383.3989 -Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29142085 -2213.33731149 -2213.33731632 - Force two-norm initial, final = 0.498739 0.00937617 - Force max component initial, final = 0.0970619 0.00061883 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.115313 (89.0363) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00105429 (0.814045) -Outpt time (%) = 0.000799179 (0.617069) -Other time (%) = 0.0123458 (9.53254) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2930 0 -2213.3373 -2213.3373 -3383.402 3383.402 - 2931 5.7319211e-08 -2213.3373 -2213.3373 -3383.402 3383.402 -Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33731632 -2213.33731632 -2213.33731632 - Force two-norm initial, final = 0.00937617 0.00937617 - Force max component initial, final = 0.00061883 0.00061883 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (87.1461) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.808989) -Outpt time (%) = 0 (0) -Other time (%) = 0.000255585 (12.0449) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.3032 -2213.3032 -3384.6982 3384.6982 - 2860 0.033135019 -2213.3052 -2213.3052 -3384.6095 3384.6095 - 2870 0.13879147 -2213.3125 -2213.3125 -3383.7271 3383.7271 - 2880 0.21425982 -2213.3229 -2213.3229 -3383.9267 3383.9267 - 2890 0.00056618699 -2213.3295 -2213.3295 -3383.7671 3383.7671 - 2900 0.019950591 -2213.3309 -2213.3309 -3383.8908 3383.8908 - 2910 0.10336305 -2213.3347 -2213.3347 -3383.1996 3383.1996 - 2920 0.013973061 -2213.3355 -2213.3355 -3383.3642 3383.3642 - 2930 0.0059132857 -2213.3365 -2213.3365 -3383.4796 3383.4796 - 2940 0.0018706509 -2213.3366 -2213.3366 -3383.3968 3383.3968 - 2950 0.010829324 -2213.3368 -2213.3368 -3383.1394 3383.1394 - 2960 0.00012218791 -2213.3372 -2213.3372 -3383.4155 3383.4155 - 2970 0.0013931146 -2213.3372 -2213.3372 -3383.4057 3383.4057 - 2980 8.9504513e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 - 2982 0.00064427168 -2213.3374 -2213.3374 -3383.3965 3383.3965 -Loop time of 0.131934 on 1 procs for 132 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30322143 -2213.33737965 -2213.33738855 - Force two-norm initial, final = 0.666257 0.00292406 - Force max component initial, final = 0.0846798 0.000240275 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 132 132 - -Pair time (%) = 0.117321 (88.9242) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104952 (0.795488) -Outpt time (%) = 0.000876188 (0.664111) -Other time (%) = 0.012687 (9.61615) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2982 0 -2213.3374 -2213.3374 -3383.4009 3383.4009 - 2983 5.5747043e-09 -2213.3374 -2213.3374 -3383.4009 3383.4009 -Loop time of 0.00209284 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33738855 -2213.33738855 -2213.33738855 - Force two-norm initial, final = 0.00292406 0.00292406 - Force max component initial, final = 0.000240275 0.000240275 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (88.4028) -Neigh time (%) = 0 (0) -Comm time (%) = 1.52588e-05 (0.729095) -Outpt time (%) = 0 (0) -Other time (%) = 0.000227451 (10.8681) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2800 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 - 2810 0.014300933 -2213.3001 -2213.3001 -3397.3707 3397.3707 - 2820 0.085754702 -2213.3046 -2213.3046 -3384.8081 3384.8081 - 2830 0.2501835 -2213.3186 -2213.3186 -3391.5516 3391.5516 - 2840 0.078816551 -2213.3337 -2213.3337 -3383.7425 3383.7425 - 2850 0.017022376 -2213.3341 -2213.3341 -3380.0697 3380.0697 - 2860 0.0090341944 -2213.3347 -2213.3347 -3383.5507 3383.5507 - 2870 0.020323396 -2213.3356 -2213.3356 -3380.0988 3380.0988 - 2880 0.00047902136 -2213.3364 -2213.3364 -3382.5615 3382.5615 - 2890 0.0021428288 -2213.3366 -2213.3366 -3384.1754 3384.1754 - 2900 0.0013664899 -2213.3369 -2213.3369 -3383.4107 3383.4107 - 2910 0.0036660604 -2213.337 -2213.337 -3382.9612 3382.9612 - 2920 7.6051401e-05 -2213.3372 -2213.3372 -3383.3394 3383.3394 - 2930 0.0005248383 -2213.3372 -2213.3372 -3383.4585 3383.4585 - 2940 0.0002103854 -2213.3373 -2213.3373 -3383.4389 3383.4389 - 2941 0.00030318705 -2213.3373 -2213.3373 -3383.4076 3383.4076 -Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29925176 -2213.33732341 -2213.33732717 - Force two-norm initial, final = 0.434158 0.00893565 - Force max component initial, final = 0.0470028 0.000594362 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 141 141 - -Pair time (%) = 0.124336 (89.2702) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112438 (0.807276) -Outpt time (%) = 0.000935078 (0.67136) -Other time (%) = 0.0128851 (9.25115) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2941 0 -2213.3373 -2213.3373 -3383.4097 3383.4097 - 2942 5.2059646e-08 -2213.3373 -2213.3373 -3383.4097 3383.4097 -Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732717 -2213.33732717 -2213.33732717 - Force two-norm initial, final = 0.00893565 0.00893565 - Force max component initial, final = 0.000594362 0.000594362 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.001863 (87.7879) -Neigh time (%) = 0 (0) -Comm time (%) = 1.81198e-05 (0.853837) -Outpt time (%) = 0 (0) -Other time (%) = 0.000241041 (11.3583) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.2975 -2213.2975 -3387.9847 3387.9847 - 2860 0.0055823181 -2213.2978 -2213.2978 -3387.9403 3387.9403 - 2870 0.061667606 -2213.3009 -2213.3009 -3387.3866 3387.3866 - 2880 0.28040102 -2213.3169 -2213.3169 -3383.542 3383.542 - 2890 0.016425309 -2213.3362 -2213.3362 -3381.9879 3381.9879 - 2900 0.0036740577 -2213.337 -2213.337 -3383.0278 3383.0278 - 2910 0.00068718826 -2213.3372 -2213.3372 -3383.243 3383.243 - 2920 1.2210735e-05 -2213.3372 -2213.3372 -3383.1796 3383.1796 - 2930 0.00062648135 -2213.3373 -2213.3373 -3383.3937 3383.3937 - 2940 0.00020952687 -2213.3373 -2213.3373 -3383.4007 3383.4007 - 2950 2.3197768e-06 -2213.3374 -2213.3374 -3383.422 3383.422 - 2953 3.4134449e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966 -Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29749871 -2213.33735594 -2213.33735665 - Force two-norm initial, final = 0.264156 0.00652339 - Force max component initial, final = 0.028943 0.000510343 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0914626 (89.1953) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000837803 (0.817034) -Outpt time (%) = 0.000663996 (0.647536) -Other time (%) = 0.00957751 (9.34009) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2953 0 -2213.3374 -2213.3374 -3383.3968 3383.3968 - 2954 2.7745659e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968 -Loop time of 0.00212383 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33735665 -2213.33735665 -2213.33735665 - Force two-norm initial, final = 0.00652339 0.00652339 - Force max component initial, final = 0.000510343 0.000510343 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184512 (86.877) -Neigh time (%) = 0 (0) -Comm time (%) = 1.62125e-05 (0.763359) -Outpt time (%) = 0 (0) -Other time (%) = 0.000262499 (12.3597) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.2605 -2213.2605 -3387.5271 3387.5271 - 2910 0.023532648 -2213.2619 -2213.2619 -3387.715 3387.715 - 2920 0.21687818 -2213.2733 -2213.2733 -3388.6457 3388.6457 - 2930 0.52869335 -2213.3017 -2213.3017 -3381.5177 3381.5177 - 2940 0.11049193 -2213.3284 -2213.3284 -3376.6317 3376.6317 - 2950 0.045043611 -2213.3359 -2213.3359 -3381.1128 3381.1128 - 2960 0.0017087296 -2213.3369 -2213.3369 -3383.4991 3383.4991 - 2970 0.0031564971 -2213.3371 -2213.3371 -3383.4986 3383.4986 - 2980 0.0039539951 -2213.3373 -2213.3373 -3383.1731 3383.1731 - 2990 1.1694593e-05 -2213.3374 -2213.3374 -3383.4867 3383.4867 - 3000 0.00018348334 -2213.3374 -2213.3374 -3383.3741 3383.3741 - 3003 0.00020248882 -2213.3374 -2213.3374 -3383.3694 3383.3694 -Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.26054891 -2213.33737575 -2213.33737684 - Force two-norm initial, final = 0.545811 0.00561559 - Force max component initial, final = 0.109345 0.000540844 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 103 103 - -Pair time (%) = 0.0920005 (89.459) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000822067 (0.799358) -Outpt time (%) = 0.000674963 (0.656318) -Other time (%) = 0.00934339 (9.08528) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3003 0 -2213.3374 -2213.3374 -3383.3708 3383.3708 - 3004 2.0560756e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708 -Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33737684 -2213.33737684 -2213.33737684 - Force two-norm initial, final = 0.00561559 0.00561559 - Force max component initial, final = 0.000540844 0.000540844 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184917 (87.1853) -Neigh time (%) = 0 (0) -Comm time (%) = 1.71661e-05 (0.809353) -Outpt time (%) = 0 (0) -Other time (%) = 0.000254631 (12.0054) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2850 0 -2213.2961 -2213.2961 -3380.1957 3380.1957 - 2860 0.048892097 -2213.299 -2213.299 -3380.8124 3380.8124 - 2870 0.18260649 -2213.3089 -2213.3089 -3385.0468 3385.0468 - 2880 0.22594599 -2213.3193 -2213.3193 -3380.4494 3380.4494 - 2890 0.00091708291 -2213.3274 -2213.3274 -3383.4338 3383.4338 - 2900 0.031330615 -2213.3297 -2213.3297 -3384.5608 3384.5608 - 2910 0.14249658 -2213.3339 -2213.3339 -3382.2378 3382.2378 - 2920 0.028916293 -2213.3352 -2213.3352 -3383.5586 3383.5586 - 2930 0.004500852 -2213.3356 -2213.3356 -3383.5761 3383.5761 - 2940 0.006799684 -2213.3364 -2213.3364 -3383.3971 3383.3971 - 2950 0.00064331715 -2213.3368 -2213.3368 -3383.4312 3383.4312 - 2960 0.0051186859 -2213.3371 -2213.3371 -3383.4023 3383.4023 - 2970 2.8527835e-05 -2213.3373 -2213.3373 -3383.4006 3383.4006 - 2980 0.0002665594 -2213.3373 -2213.3373 -3383.3936 3383.3936 - 2981 0.00038318659 -2213.3373 -2213.3373 -3383.3965 3383.3965 -Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29611812 -2213.33733346 -2213.33733865 - Force two-norm initial, final = 0.811616 0.00807336 - Force max component initial, final = 0.101858 0.000624444 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 131 131 - -Pair time (%) = 0.115471 (87.4903) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104737 (0.793573) -Outpt time (%) = 0.00086832 (0.657909) -Other time (%) = 0.0145948 (11.0582) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2981 0 -2213.3373 -2213.3373 -3383.3991 3383.3991 - 2982 4.2496903e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991 -Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733865 -2213.33733865 -2213.33733865 - Force two-norm initial, final = 0.00807336 0.00807336 - Force max component initial, final = 0.000624444 0.000624444 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.0018537 (85.8168) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.739514) -Outpt time (%) = 0 (0) -Other time (%) = 0.000290394 (13.4437) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2900 0 -2213.3079 -2213.3079 -3383.9406 3383.9406 - 2910 0.0086761425 -2213.3084 -2213.3084 -3384.0733 3384.0733 - 2920 0.07727389 -2213.3125 -2213.3125 -3385.0182 3385.0182 - 2930 0.20826819 -2213.3239 -2213.3239 -3382.9613 3382.9613 - 2940 0.024661288 -2213.3348 -2213.3348 -3383.3869 3383.3869 - 2950 0.0094889886 -2213.3353 -2213.3353 -3383.5439 3383.5439 - 2960 0.00016262715 -2213.3366 -2213.3366 -3383.4541 3383.4541 - 2970 0.00052438096 -2213.3368 -2213.3368 -3383.4401 3383.4401 - 2980 0.0036855028 -2213.337 -2213.337 -3383.3971 3383.3971 - 2990 0.00094702197 -2213.3371 -2213.3371 -3383.4245 3383.4245 - 3000 0.00027191759 -2213.3371 -2213.3371 -3383.4147 3383.4147 - 3010 2.6868004e-05 -2213.3372 -2213.3372 -3383.4032 3383.4032 - 3020 3.4326287e-05 -2213.3372 -2213.3372 -3383.4119 3383.4119 - 3030 0.00046366645 -2213.3373 -2213.3373 -3383.4009 3383.4009 - 3039 0.0016517416 -2213.3374 -2213.3374 -3383.3868 3383.3868 -Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.30793939 -2213.33735408 -2213.3373668 - Force two-norm initial, final = 0.331632 0.00521015 - Force max component initial, final = 0.044046 0.000358135 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 139 139 - -Pair time (%) = 0.123294 (89.0865) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00112939 (0.816045) -Outpt time (%) = 0.000871181 (0.629476) -Other time (%) = 0.0131035 (9.46798) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3039 0 -2213.3374 -2213.3374 -3383.3981 3383.3981 - 3040 1.7699021e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981 -Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.3373668 -2213.3373668 -2213.3373668 - Force two-norm initial, final = 0.00521015 0.00521015 - Force max component initial, final = 0.000358135 0.000358135 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00198412 (87.8311) -Neigh time (%) = 0 (0) -Comm time (%) = 1.66893e-05 (0.738786) -Outpt time (%) = 0 (0) -Other time (%) = 0.000258207 (11.4301) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 2950 0 -2213.2979 -2213.2979 -3387.412 3387.412 - 2960 0.028387401 -2213.2996 -2213.2996 -3387.2817 3387.2817 - 2970 0.14256695 -2213.3072 -2213.3072 -3385.8522 3385.8522 - 2980 0.26567844 -2213.32 -2213.32 -3381.9087 3381.9087 - 2990 0.64422957 -2213.3322 -2213.3322 -3379.4801 3379.4801 - 3000 0.00069254843 -2213.3346 -2213.3346 -3384.3949 3384.3949 - 3010 0.013278119 -2213.3354 -2213.3354 -3383.4515 3383.4515 - 3020 0.0012860708 -2213.3364 -2213.3364 -3383.6295 3383.6295 - 3030 0.00038326977 -2213.3365 -2213.3365 -3383.3199 3383.3199 - 3040 0.0027352604 -2213.3367 -2213.3367 -3383.5489 3383.5489 - 3050 0.010506166 -2213.3372 -2213.3372 -3383.4402 3383.4402 - 3060 0.0003790136 -2213.3373 -2213.3373 -3383.4123 3383.4123 - 3070 9.7286885e-05 -2213.3373 -2213.3373 -3383.3482 3383.3482 - 3080 0.00048021413 -2213.3373 -2213.3373 -3383.398 3383.398 -Loop time of 0.1292 on 1 procs for 130 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.29793187 -2213.33733144 -2213.33733655 - Force two-norm initial, final = 0.612798 0.00879314 - Force max component initial, final = 0.0619097 0.000782596 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 130 130 - -Pair time (%) = 0.114885 (88.9202) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00104713 (0.810476) -Outpt time (%) = 0.000799894 (0.619113) -Other time (%) = 0.0124681 (9.65023) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3080 0 -2213.3373 -2213.3373 -3383.4013 3383.4013 - 3081 5.0412285e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013 -Loop time of 0.00211906 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33733655 -2213.33733655 -2213.33733655 - Force two-norm initial, final = 0.00879314 0.00879314 - Force max component initial, final = 0.000782596 0.000782596 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00185013 (87.3087) -Neigh time (%) = 0 (0) -Comm time (%) = 1.5974e-05 (0.753825) -Outpt time (%) = 0 (0) -Other time (%) = 0.000252962 (11.9374) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3000 0 -2213.277 -2213.277 -3391.6365 3391.6365 - 3010 0.03530286 -2213.2791 -2213.2791 -3391.2779 3391.2779 - 3020 0.15913761 -2213.2876 -2213.2876 -3388.1048 3388.1048 - 3030 0.37569588 -2213.3063 -2213.3063 -3385.0763 3385.0763 - 3040 1.0275607 -2213.3322 -2213.3322 -3375.8678 3375.8678 - 3050 0.0010396951 -2213.3341 -2213.3341 -3383.8493 3383.8493 - 3060 0.011777798 -2213.3349 -2213.3349 -3382.7379 3382.7379 - 3070 0.0039130565 -2213.3352 -2213.3352 -3383.1142 3383.1142 - 3080 0.014196489 -2213.3359 -2213.3359 -3382.9828 3382.9828 - 3090 0.0021990272 -2213.3366 -2213.3366 -3383.2612 3383.2612 - 3100 0.001529451 -2213.3369 -2213.3369 -3383.5083 3383.5083 - 3110 0.00032865941 -2213.3369 -2213.3369 -3383.3875 3383.3875 - 3120 0.0025721497 -2213.337 -2213.337 -3383.3502 3383.3502 - 3130 0.00025569874 -2213.3373 -2213.3373 -3383.3815 3383.3815 - 3135 2.6274736e-05 -2213.3373 -2213.3373 -3383.4255 3383.4255 -Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.27702968 -2213.33732752 -2213.33732812 - Force two-norm initial, final = 0.685513 0.00993284 - Force max component initial, final = 0.0928461 0.000788965 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 135 135 - -Pair time (%) = 0.119282 (88.9635) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00109792 (0.818853) -Outpt time (%) = 0.000866413 (0.646191) -Other time (%) = 0.0128334 (9.57142) - -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 = 4.12988 Mbytes -Step Temp PotEng pe Press press - 3135 0 -2213.3373 -2213.3373 -3383.4257 3383.4257 - 3136 6.4327384e-08 -2213.3373 -2213.3373 -3383.4257 3383.4257 -Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms - -Minimization stats: - Stopping criterion = force tolerance - Energy initial, next-to-last, final = - -2213.33732812 -2213.33732812 -2213.33732812 - Force two-norm initial, final = 0.00993284 0.00993284 - Force max component initial, final = 0.000788965 0.000788965 - Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 1 1 - -Pair time (%) = 0.00184989 (87.6723) -Neigh time (%) = 0 (0) -Comm time (%) = 1.50204e-05 (0.711864) -Outpt time (%) = 0 (0) -Other time (%) = 0.000245094 (11.6158) - -Nlocal: 511 ave 511 max 511 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14256 ave 14256 max 14256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14256 -Ave neighs/atom = 27.8982 -Neighbor list builds = 0 -Dangerous builds = 0 -Loop time of 33.69 on 1 procs for 22 steps with 511 atoms - -TAD stats: - NEB time (%) = 12.7309 (37.7882) - Dynamics time (%) = 0 (0) - Quench time (%) = 0 (0) - Comm time (%) = 0 (0) - Output time (%) = 0 (0) - Other time (%) = 20.9592 (62.2118) - -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 diff --git a/examples/tad/log.tad.neb.1Feb14.linux.3 b/examples/tad/log.tad.neb.1Feb14.linux.3 deleted file mode 100644 index 082627abe0..0000000000 --- a/examples/tad/log.tad.neb.1Feb14.linux.3 +++ /dev/null @@ -1,1160 +0,0 @@ -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1150 11.655403 6.623367 0.37727152 0.76155939 11.869357 5.1084996 2.1559148 2.7280904 0 -2213.2803 0.5 -2208.1718 1 -2210.3277 -1170 4.7587056 2.5497659 0.28961009 0.36634508 5.1541766 3.0789997 0.13415551 2.8540646 0 -2213.2869 0.50281698 -2210.2079 1 -2210.342 -1190 12.168021 1.8658899 0.36618144 2.2269274 12.857337 9.7752808 6.7364544 6.4408052 0 -2213.3341 0.41564254 -2203.5588 1 -2210.2953 -1210 2.649171 0.60292114 0.05495436 0.26092736 4.6358608 4.3862492 1.4262966 5.7874866 0 -2213.3367 0.39663086 -2208.9504 1 -2210.3767 -1230 1.8790159 0.26334797 0.041853913 0.35789306 0.35789306 2.9590172 0 4.8074388 0 -2213.3372 0.42379805 -2212.4629 1 -2210.3781 -1250 2.6431198 0.71748109 0.1311512 1.3877407 1.3877407 2.9814062 0 4.1352904 0 -2213.3371 0.4359116 -2213.0429 1 -2210.3557 -1270 0.69952256 0.081791827 0.0096737834 0.16157106 0.16157106 2.9577185 0 3.8000208 0 -2213.3374 0.45507181 -2213.2784 1 -2210.3796 -1290 0.1878859 0.096073712 0.002602728 0.1878859 0.1878859 2.9578416 0 3.5710804 0 -2213.3374 0.49708897 -2213.2468 1 -2210.3795 -1310 0.17455134 0.090446533 0.0020725712 0.17455134 0.17455134 2.9577799 0 3.5672895 0 -2213.3374 0.49856509 -2213.2419 1 -2210.3796 -1330 0.029391087 0.0097306856 0.0015753555 0.019109598 0.019109598 2.9573982 0 3.5680488 0 -2213.3374 0.49961801 -2213.2382 1 -2210.38 -1350 0.021768544 0.011173414 0.00056151234 0.021768544 0.021768544 2.9573998 0 3.5708607 0 -2213.3374 0.50042798 -2213.2372 1 -2210.38 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1350 0.021768544 0.011173414 0.00056151234 0.021768544 0.021768544 2.9573998 0 3.5708607 0 -2213.3374 0.50042798 -2213.2372 1 -2210.38 -1365 0.008590463 0.0041921385 0.00055543123 0.0081998356 0.0081998356 2.9573947 0 3.5707997 0 -2213.3374 0.50043124 -2213.2373 1 -2210.38 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1550 0.99748733 0.23184059 0.37727152 0.46950903 0.99882002 0.49254075 0.44899798 1.9312391 0 -2213.2803 0.5 -2212.7878 1 -2213.2368 -1570 0.37631521 0.062040617 0.28922426 0.37631521 0.31608195 0.47457759 0.43513848 1.9216848 0 -2213.2864 0.49932564 -2212.8118 1 -2213.247 -1590 0.49508538 0.067720772 0.14462011 0.17305032 0.49523161 0.51561487 0.51288666 1.7448604 0 -2213.3345 0.50937587 -2212.8189 1 -2213.3318 -1610 0.096647237 0.018225311 0.070642796 0.092472061 0.097237466 0.50968961 0.50770195 1.7438366 0 -2213.3355 0.5062271 -2212.8258 1 -2213.3335 -1630 0.063220791 0.0054937767 0.055270464 0.059359623 0.063543494 0.50969416 0.50923515 1.7419886 0 -2213.3367 0.49853087 -2212.827 1 -2213.3363 -1650 0.043477412 0.0039830103 0.036962396 0.043477412 0.041554479 0.50994506 0.50977068 1.7403296 0 -2213.3372 0.50020449 -2212.8272 1 -2213.337 -1670 0.021654488 0.0015019133 0.016215279 0.021654488 0.014593058 0.50999621 0.50988567 1.7408626 0 -2213.3373 0.49993536 -2212.8273 1 -2213.3371 -1680 0.0090333313 0.00076727425 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1680 0.0090333313 0.0008602468 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 -1681 0.0090333313 0.0008602468 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 9.6657851 5.3346902 0.37727152 0.4208685 10.093401 3.9041761 0.94396547 2.0488761 0 -2213.2803 0.5 -2209.3761 1 -2210.3201 -1970 3.5703456 1.9046783 0.28926367 0.27186762 0.27186762 2.9614213 0 2.164261 0 -2213.2869 0.50730328 -2210.9134 1 -2210.3255 -1990 1.3175579 0.27621448 0.21821719 0.19986979 0.19986979 2.9650079 0 2.2602284 0 -2213.302 0.48132786 -2211.6786 1 -2210.337 -2010 0.68953937 0.14518895 0.15124704 0.13808264 0.13808264 2.9681464 0 2.3006511 0 -2213.3196 0.49193377 -2211.6678 1 -2210.3515 -2030 0.30705185 0.060283358 0.10707839 0.098692753 0.098692753 2.9696588 0 2.2489876 0 -2213.3285 0.48419806 -2211.6092 1 -2210.3589 -2050 0.19442379 0.023950356 0.06489944 0.061363881 0.061363881 2.9705054 0 2.2426193 0 -2213.3342 0.49565513 -2211.4433 1 -2210.3637 -2070 0.18508385 0.060438713 0.031019993 0.028910411 0.028910411 2.9707895 0 2.2476972 0 -2213.3372 0.50185564 -2211.323 1 -2210.3664 -2090 0.032257793 0.015432254 0.012356329 0.01583808 0.01583808 2.9707807 0 2.2467921 0 -2213.3373 0.50089252 -2211.3265 1 -2210.3665 -2110 0.023787309 0.013959665 0.0074729519 0.011006729 0.011006729 2.9707153 0 2.2493032 0 -2213.3373 0.49857021 -2211.3299 1 -2210.3666 -2130 0.037024499 0.013400618 0.0056396358 0.0069419372 0.0069419372 2.9706598 0 2.2552663 0 -2213.3374 0.49964461 -2211.3091 1 -2210.3667 -2134 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2134 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 -2135 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 1.0432312 0.23681986 0.37727152 0.5286323 1.0450377 0.49993485 0.54308295 1.8032503 0 -2213.2803 0.5 -2212.7804 1 -2213.3234 -2370 0.32588941 0.07261759 0.28879688 0.22236687 0.33149586 0.47991658 0.52382502 1.7939735 0 -2213.2865 0.50093827 -2212.8066 1 -2213.3304 -2390 0.24564798 0.028620795 0.17429965 0.18460234 0.24603682 0.50353019 0.51377254 1.7392869 0 -2213.3247 0.4967856 -2212.8212 1 -2213.335 -2410 0.28510079 0.04123217 0.18221688 0.22862042 0.28500855 0.50902655 0.51141041 1.745256 0 -2213.3336 0.4976335 -2212.8245 1 -2213.3359 -2430 0.052811851 0.00563517 0.052811851 0.016440523 0.036211547 0.50861931 0.51059277 1.7391872 0 -2213.3353 0.50016204 -2212.8267 1 -2213.3373 -2450 0.037318241 0.0038284565 0.037318241 0.021343084 0.029317022 0.509509 0.51030954 1.7381816 0 -2213.3365 0.50043051 -2212.827 1 -2213.3373 -2470 0.038775079 0.0032510862 0.037848871 0.02401445 0.038776092 0.50992771 0.51017585 1.7410804 0 -2213.3371 0.49955927 -2212.8272 1 -2213.3374 -2490 0.015220222 0.0013135423 0.015220222 0.0052032003 0.010311152 0.50998556 0.51014005 1.740484 0 -2213.3372 0.50004268 -2212.8272 1 -2213.3374 -2505 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2505 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -2212.8273 1 -2213.3374 -2506 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2800 11.039887 6.4690758 0.37727152 0.8250835 11.389176 4.4319879 1.4308224 2.1514825 0 -2213.2803 0.5 -2208.8483 1 -2210.2791 -2820 4.0436247 2.1803054 0.2894622 0.40118911 0.40118911 2.9842365 0 2.2777562 0 -2213.287 0.50705229 -2210.6071 1 -2210.3027 -2840 1.5773967 0.4461482 0.20811191 0.28009017 0.28009017 2.9752609 0 2.3598821 0 -2213.3039 0.47857988 -2211.4863 1 -2210.3287 -2860 0.68911241 0.19203221 0.14253638 0.16692237 0.16692237 2.970276 0 2.3696554 0 -2213.3222 0.47852771 -2211.6008 1 -2210.352 -2880 0.32856538 0.13522083 0.081242059 0.07837022 0.07837022 2.9702769 0 2.3008869 0 -2213.3321 0.49323187 -2211.3635 1 -2210.3618 -2900 0.49101254 0.26913253 0.049950068 0.04943106 0.04943106 2.970561 0 2.2816379 0 -2213.3354 0.4980792 -2211.2989 1 -2210.3648 -2920 0.05642442 0.012239463 0.038750908 0.037652288 0.037652288 2.9706114 0 2.276937 0 -2213.3361 0.49895012 -2211.2916 1 -2210.3655 -2940 0.025922444 0.0084010188 0.005891303 0.0070933203 0.0070933203 2.9706436 0 2.2661324 0 -2213.3374 0.50113114 -2211.275 1 -2210.3667 -2956 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2956 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 -2957 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1600 0.56711993 0.059790777 0.46950903 0.56711993 0.46950903 0 0.063796567 0.37735201 0 -2213.2368 0.5 -2213.2863 1 -2213.3006 -1620 0.37728779 0.049822678 0.37728779 0.2980662 0.37728779 0 0.064947299 0.35781097 0 -2213.2466 0.47302518 -2213.2908 1 -2213.3116 -1640 1.1356188 0.092269052 0.85491055 1.1356188 1.1356188 0.014705392 0 0.20761272 0 -2213.3224 0.63153165 -2213.3234 1 -2213.3077 -1660 0.093409021 0.022481161 0.090628639 0.080828876 0.10328889 0.00042295725 0.001546832 0.17432937 0 -2213.3351 0.63282304 -2213.3347 1 -2213.3362 -1680 0.05730939 0.0070753791 0.05730939 0.038284541 0.047732049 0.00015510953 0.00075320232 0.13260327 0 -2213.3366 0.59847613 -2213.3365 1 -2213.3372 -1700 0.074580537 0.0044864997 0.074580537 0.048941284 0.039270012 0.00012288786 0.0002377536 0.073092954 0 -2213.3372 0.56388012 -2213.3371 1 -2213.3373 -1719 0.0091413045 0.00143622 0.0081546353 0.0069072537 0.015815925 0.00011744641 0.0001346665 0.047819775 0 -2213.3374 0.55147211 -2213.3372 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1719 0.015815925 0.002332424 0.0081546353 0.0069072537 0.015815925 0.00011744641 0.0001346665 0.047819775 0 -2213.3374 0.55147211 -2213.3372 1 -2213.3374 -1739 0.016245919 0.0022793607 0.0072534898 0.0053717856 0.016245919 0.00012843658 0.00014454598 0.048550935 0 -2213.3374 0.54937472 -2213.3372 1 -2213.3374 -1759 0.026278869 0.0050675092 0.0023037599 0.0023764282 0.026278869 0.00041401846 0.0004151716 0.07037529 0 -2213.3374 0.50882407 -2213.337 1 -2213.3374 -1779 0.029907932 0.0022125293 0.00090183082 0.00055845064 0.029907932 0.00051123473 0.00051147292 0.078745153 0 -2213.3374 0.50413506 -2213.3369 1 -2213.3374 -1799 0.051181924 0.0032978554 0.0014251646 0.00083561875 0.051181924 0.00098450416 0.00098453211 0.10802681 0 -2213.3374 0.50065932 -2213.3364 1 -2213.3374 -1819 0.15211466 0.0091059125 0.00077283547 0.00043808731 0.15211466 0.0019368225 0.0019368318 0.14191192 0 -2213.3374 0.50026772 -2213.3355 1 -2213.3374 -1839 0.051419528 0.0037110227 7.0357881e-05 3.7685692e-05 0.051419528 0.0020507638 0.0020507663 0.16158875 0 -2213.3374 0.5001962 -2213.3353 1 -2213.3374 -1859 0.10768963 0.0080160848 1.9310852e-05 1.4595582e-05 0.10768963 0.0071866552 0.0071866553 0.30634301 0 -2213.3374 0.50000493 -2213.3302 1 -2213.3374 -1879 1.8636042 0.23692524 8.1198092e-05 4.5988006e-05 1.8636042 0.050271575 0.050271575 0.16798151 0 -2213.3374 0.50000022 -2213.2871 1 -2213.3374 -1899 0.27933374 0.015115224 7.5609131e-06 5.9550599e-06 0.27933374 0.0014738722 0.0014738722 0.073898711 0 -2213.3374 0.50000575 -2213.3359 1 -2213.3374 -1919 0.021428456 0.0019311336 2.0958739e-06 3.5279509e-06 0.021428456 0.00036982768 0.00036982768 0.070265898 0 -2213.3374 0.50000682 -2213.337 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1650 1.0087749 0.25859158 0.46950903 0.3123916 1.0121285 0.46818994 0.55533771 1.8022573 0 -2213.2368 0.5 -2212.7686 1 -2213.3239 -1670 0.3760349 0.064912734 0.3760349 0.14496665 0.34486733 0.45356691 0.53272688 1.8024719 0 -2213.2471 0.50011352 -2212.7935 1 -2213.3262 -1690 0.50893818 0.071474945 0.1710197 0.14917806 0.5105945 0.51320524 0.51809632 1.7459328 0 -2213.3315 0.48514699 -2212.8183 1 -2213.3364 -1710 0.10678995 0.023640357 0.093808384 0.051762438 0.11163855 0.50799041 0.51159281 1.744429 0 -2213.3333 0.48977456 -2212.8253 1 -2213.3369 -1730 0.043244014 0.0040274665 0.043244014 0.023182521 0.040481485 0.50936493 0.51042894 1.7423514 0 -2213.3361 0.50195844 -2212.8268 1 -2213.3372 -1750 0.069865375 0.0055848161 0.055027996 0.064177964 0.069859084 0.51006501 0.51014773 1.7418588 0 -2213.3372 0.49930786 -2212.8272 1 -2213.3373 -1770 0.011559541 0.0011902993 0.011559541 0.004775633 0.010410852 0.51003939 0.51012371 1.7417624 0 -2213.3373 0.49947893 -2212.8273 1 -2213.3374 -1778 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1778 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -2212.8273 1 -2213.3374 -1779 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1700 1.0037244 0.24385606 0.46950903 0.45158551 1.0055752 0.47723776 0.52912899 1.8163069 0 -2213.2368 0.5 -2212.7595 1 -2213.2886 -1720 0.37653582 0.076126955 0.37653582 0.33479881 0.37342375 0.46150016 0.51175893 1.8153538 0 -2213.2469 0.50057874 -2212.7854 1 -2213.2972 -1740 0.48421506 0.0728724 0.17406884 0.20678786 0.48496844 0.51447763 0.51318329 1.7414681 0 -2213.3321 0.48919737 -2212.8176 1 -2213.3308 -1760 0.11958911 0.021000904 0.090968876 0.11958911 0.1112125 0.50932249 0.50913737 1.7418439 0 -2213.3338 0.49260757 -2212.8244 1 -2213.3336 -1780 0.041217387 0.0043633793 0.040638561 0.03666308 0.041585436 0.5096176 0.51023951 1.7439897 0 -2213.3364 0.50155258 -2212.8268 1 -2213.337 -1800 0.073672214 0.0058006708 0.059148663 0.073672214 0.060768572 0.51006809 0.51008702 1.74134 0 -2213.3372 0.49961848 -2212.8272 1 -2213.3373 -1820 0.011544229 0.0015448237 0.011410796 0.011452177 0.011501358 0.51005965 0.51010575 1.7414256 0 -2213.3373 0.49970386 -2212.8273 1 -2213.3374 -1829 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1829 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -2212.8273 1 -2213.3374 -1830 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1650 1.0359043 0.212886 0.56711993 0.61358093 1.036002 0.5323373 0.52213924 1.7161665 0 -2213.3006 0.5 -2212.7682 1 -2213.2904 -1670 0.34444549 0.05840787 0.29223001 0.27832774 0.34489734 0.51675798 0.50552404 1.7199964 0 -2213.3119 0.50129146 -2212.7952 1 -2213.3007 -1690 0.40859834 0.058937427 0.19332401 0.32550787 0.40881025 0.51288895 0.51071056 1.7538205 0 -2213.3314 0.50596175 -2212.8185 1 -2213.3293 -1710 0.097231617 0.014624412 0.090881324 0.088545281 0.09780361 0.51072881 0.5094367 1.7494102 0 -2213.333 0.50404458 -2212.8223 1 -2213.3317 -1730 0.095763903 0.009607893 0.058636241 0.089657781 0.095711 0.51039537 0.50989692 1.7355084 0 -2213.3362 0.4977966 -2212.8258 1 -2213.3357 -1750 0.13842726 0.01422523 0.071873346 0.12758913 0.13845228 0.51037535 0.51007144 1.7432003 0 -2213.337 0.50118345 -2212.8266 1 -2213.3367 -1770 0.019438051 0.0012874165 0.016553874 0.019438051 0.018501875 0.5101444 0.51004564 1.7414999 0 -2213.3372 0.50020817 -2212.827 1 -2213.3371 -1790 0.015466648 0.0011721601 0.012401051 0.015466648 0.014726894 0.51012532 0.5100667 1.7413708 0 -2213.3373 0.49998454 -2212.8271 1 -2213.3372 -1810 0.012967682 0.0011893071 0.010830629 0.012725175 0.012969662 0.51011371 0.51007877 1.7415377 0 -2213.3373 0.49997417 -2212.8272 1 -2213.3373 -1822 0.0096848725 0.00059153325 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1822 0.0096848725 0.00057893692 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 -1823 0.0096848725 0.00057893692 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1700 1.0554931 0.2708554 0.56711993 0.46133752 1.0555418 0.52992465 0.51787919 1.7622591 0 -2213.3006 0.5 -2212.7706 1 -2213.2885 -1720 0.36058895 0.077589681 0.29370825 0.31855712 0.3606974 0.51279203 0.49860415 1.7602009 0 -2213.3118 0.50010605 -2212.799 1 -2213.2977 -1740 0.41890649 0.065768798 0.1969582 0.15188948 0.41950237 0.51173245 0.51165045 1.7459839 0 -2213.3315 0.50347622 -2212.8198 1 -2213.3314 -1760 0.20973014 0.031141141 0.10308733 0.085693333 0.21006138 0.5101343 0.50990137 1.7410468 0 -2213.3347 0.50212671 -2212.8246 1 -2213.3345 -1780 0.056318477 0.0065723323 0.050059407 0.051897803 0.057084578 0.50972611 0.50951454 1.741262 0 -2213.3355 0.5012844 -2212.8257 1 -2213.3353 -1800 0.0159881 0.0017407539 0.015405554 0.0159881 0.015676031 0.5100716 0.510055 1.7410666 0 -2213.3372 0.4999505 -2212.8271 1 -2213.3372 -1820 0.018966953 0.0016478622 0.014860402 0.013799679 0.019130364 0.51008276 0.51007311 1.7413086 0 -2213.3373 0.50014845 -2212.8272 1 -2213.3373 -1838 0.0045986997 0.00056971251 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1838 0.0046389588 0.00076457633 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -2212.8273 1 -2213.3374 -1839 0.0046389588 0.00076457633 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1750 1.0532492 0.27060485 0.56711993 0.45332074 1.0533066 0.52993902 0.51761701 1.7621982 0 -2213.3006 0.5 -2212.7706 1 -2213.2882 -1770 0.36097417 0.077470485 0.29374383 0.32167826 0.36110649 0.51291801 0.49825767 1.760237 0 -2213.3118 0.50007824 -2212.7989 1 -2213.2972 -1790 0.42044944 0.066063267 0.19716793 0.16619566 0.42105528 0.51177778 0.51153431 1.7461324 0 -2213.3315 0.50351426 -2212.8197 1 -2213.3313 -1810 0.21021593 0.031190103 0.10301279 0.094228268 0.21055079 0.51014943 0.50985927 1.7410336 0 -2213.3347 0.50218246 -2212.8245 1 -2213.3344 -1830 0.056554784 0.0066024583 0.050040383 0.052673847 0.057330516 0.5097354 0.50949897 1.7412824 0 -2213.3355 0.50130981 -2212.8257 1 -2213.3352 -1850 0.016196895 0.0017286568 0.015442307 0.016196895 0.015675561 0.51007212 0.51005328 1.7410704 0 -2213.3372 0.49994183 -2212.8271 1 -2213.3372 -1870 0.018865856 0.0016297694 0.014819307 0.014270288 0.019029924 0.51008308 0.51007185 1.7413106 0 -2213.3373 0.50014569 -2212.8272 1 -2213.3373 -1888 0.0046476779 0.00057074814 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1888 0.0046593789 0.000777761 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 -1889 0.0046593789 0.000777761 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1800 1.0519109 0.27050914 0.56711993 0.45170761 1.051972 0.52987286 0.51751819 1.7619977 0 -2213.3006 0.5 -2212.7707 1 -2213.2882 -1820 0.36113305 0.077297227 0.29373567 0.32391198 0.36127641 0.51293153 0.4981247 1.7600859 0 -2213.3118 0.50006196 -2212.7989 1 -2213.297 -1840 0.42223043 0.066302926 0.19735826 0.18514337 0.42283159 0.51179259 0.51146307 1.7461349 0 -2213.3315 0.50350158 -2212.8197 1 -2213.3312 -1860 0.21058668 0.031156757 0.10289205 0.10550174 0.21091771 0.51014474 0.50984212 1.7409793 0 -2213.3347 0.50219284 -2212.8246 1 -2213.3344 -1880 0.056750806 0.006633815 0.050057872 0.053283973 0.057518437 0.50973044 0.50951057 1.7412547 0 -2213.3355 0.50130791 -2212.8257 1 -2213.3353 -1900 0.016339625 0.001694397 0.015525667 0.016339625 0.015619752 0.51007116 0.51005338 1.7410656 0 -2213.3372 0.49993791 -2212.8271 1 -2213.3372 -1920 0.018661057 0.0015979212 0.014776016 0.01488279 0.018826802 0.51008239 0.51007167 1.7413035 0 -2213.3373 0.50014527 -2212.8272 1 -2213.3373 -1938 0.0046794338 0.00056869219 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1938 0.0046794338 0.00078344924 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 -1939 0.0046794338 0.00078344924 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 1.0542929 0.27142291 0.56711993 0.46685278 1.0543278 0.52935247 0.51865787 1.7612576 0 -2213.3006 0.5 -2212.7712 1 -2213.2899 -1870 0.35982398 0.077137473 0.29354957 0.3189083 0.35990469 0.51236089 0.49920178 1.7591312 0 -2213.3118 0.50011078 -2212.7995 1 -2213.2987 -1890 0.4241491 0.066094448 0.19746537 0.21419006 0.42467467 0.51164445 0.51169397 1.7453955 0 -2213.3315 0.50322725 -2212.8198 1 -2213.3315 -1910 0.21026186 0.030908291 0.10269265 0.12388982 0.21055379 0.51004519 0.50996328 1.7407679 0 -2213.3347 0.50195727 -2212.8246 1 -2213.3346 -1930 0.056696187 0.0066531722 0.050250045 0.052744178 0.057369776 0.5096583 0.50964826 1.7410075 0 -2213.3355 0.50116564 -2212.8258 1 -2213.3355 -1950 0.015991344 0.0015610326 0.015803124 0.015991344 0.01531537 0.51006285 0.510063 1.7410153 0 -2213.3372 0.49996424 -2212.8271 1 -2213.3372 -1970 0.018039571 0.001519147 0.014703565 0.016549568 0.018212114 0.51007675 0.51007695 1.7412532 0 -2213.3373 0.50015812 -2212.8272 1 -2213.3373 -1988 0.0046081129 0.00055249275 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1988 0.0046081129 0.00074677414 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 -1989 0.0046081129 0.00074677414 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1900 1.0475705 0.27151147 0.56711993 0.45531077 1.0476066 0.5288493 0.51700566 1.7606493 0 -2213.3006 0.5 -2212.7717 1 -2213.2887 -1920 0.35983731 0.0748535 0.29363729 0.33500646 0.35993323 0.51231874 0.49780345 1.7583415 0 -2213.3118 0.50013393 -2212.7995 1 -2213.2973 -1940 0.43014426 0.066867058 0.1982894 0.24404767 0.43065758 0.51154511 0.51182809 1.7448225 0 -2213.3315 0.50309317 -2212.82 1 -2213.3318 -1960 0.21169632 0.031657573 0.10247704 0.14230229 0.21196308 0.50993042 0.51013387 1.7402454 0 -2213.3347 0.5018717 -2212.8248 1 -2213.3349 -1980 0.056763335 0.0066520209 0.050282447 0.051829321 0.057365343 0.50956684 0.50982967 1.7406295 0 -2213.3355 0.50106302 -2212.8259 1 -2213.3357 -2000 0.016127174 0.001435289 0.016127174 0.015503663 0.014880965 0.51005124 0.51007617 1.7409638 0 -2213.3372 0.49993676 -2212.8271 1 -2213.3372 -2020 0.019453999 0.0017101077 0.014362677 0.019453999 0.017332016 0.51006883 0.51008439 1.7411919 0 -2213.3373 0.50014895 -2212.8272 1 -2213.3373 -2038 0.0046506254 0.00060193009 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2038 0.0046506254 0.0007676985 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 -2039 0.0046506254 0.0007676985 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1700 0.61358093 0.064789466 0.61358093 0.42678186 0.61358093 0 0.017938475 0.22944927 0 -2213.2904 0.5 -2213.3089 1 -2213.3083 -1720 0.27845098 0.022231774 0.27845098 0.24815641 0.27845098 0 0.013391695 0.21270391 0 -2213.3006 0.48046391 -2213.3133 1 -2213.314 -1740 0.16991631 0.016611998 0.12586361 0.16991631 0.12513944 0.00059485697 6.1702292e-05 0.11061216 0 -2213.3338 0.4244624 -2213.3332 1 -2213.3332 -1760 0.084303358 0.0074334017 0.06513857 0.084303358 0.075235182 0.00049375696 0.00060439677 0.095953044 0 -2213.3347 0.40371514 -2213.3342 1 -2213.3348 -1780 0.09146307 0.0061885154 0.03693633 0.09146307 0.09146307 0.00021955436 0 0.032652031 0 -2213.3371 0.42679049 -2213.337 1 -2213.3369 -1800 0.021468571 0.0016354308 0.015123657 0.021468571 0.015123657 0 3.3460364e-05 0.020367515 0 -2213.3372 0.46377993 -2213.3372 1 -2213.3373 -1820 0.012846805 0.00091825427 0.011713458 0.012846805 0.011713458 0 3.4083091e-05 0.015654699 0 -2213.3373 0.53069412 -2213.3373 1 -2213.3373 -1823 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1823 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 -1824 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1750 6.0363918 2.6723126 0.61358093 0.25046085 6.0364123 2.0801623 2.1165171 2.7674387 0 -2213.2904 0.5 -2211.2102 1 -2213.3267 -1770 2.5025215 0.77406574 0.27870717 0.13626058 2.5025889 1.0893919 1.117192 2.821708 0 -2213.3007 0.49989776 -2212.2113 1 -2213.3285 -1790 1.5695206 0.49357544 0.20658565 0.10200153 1.5695432 0.12795764 0.14064866 3.3868723 0 -2213.3201 0.49964832 -2213.1921 1 -2213.3328 -1810 0.49645297 0.15017025 0.12255134 0.06383483 0.49684339 0.020168924 0.02760307 3.4002819 0 -2213.327 0.49957488 -2213.3069 1 -2213.3345 -1830 0.16245835 0.049863319 0.084886495 0.045741574 0.16298993 0.0037077097 0.0077813467 3.4318524 0 -2213.3316 0.49923912 -2213.3279 1 -2213.3357 -1850 0.12635374 0.028744337 0.046998658 0.028239469 0.12703941 0.00032940109 0.0015544713 3.4419534 0 -2213.3356 0.49947972 -2213.3353 1 -2213.3369 -1870 0.035475491 0.0085293344 0.018146344 0.0096019651 0.035482268 8.7581639e-05 0.00027908752 3.4521251 0 -2213.3371 0.49977012 -2213.337 1 -2213.3373 -1890 0.019439448 0.0037694125 0.015247445 0.0082743193 0.01943239 1.6113343e-05 0.00015472524 3.4517336 0 -2213.3372 0.49991948 -2213.3372 1 -2213.3373 -1903 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1903 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 -1904 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1800 6.0064023 2.6823021 0.61358093 0.72169398 6.0064588 2.1154364 2.0775544 2.7936317 0 -2213.2904 0.5 -2211.1749 1 -2213.2525 -1820 2.5246837 0.7844525 0.27866443 0.34960368 2.5247425 1.1249117 1.0923492 2.847168 0 -2213.3007 0.50014073 -2212.1758 1 -2213.2681 -1840 1.5980733 0.50989594 0.20714176 0.2592237 1.5985382 0.14183321 0.12324598 3.4008527 0 -2213.32 0.50194393 -2213.1782 1 -2213.3015 -1860 0.51662426 0.1562119 0.12297356 0.17200305 0.51922006 0.028172634 0.015938696 3.4075697 0 -2213.327 0.50183111 -2213.2988 1 -2213.3148 -1880 0.33037436 0.10575373 0.08838975 0.12737117 0.33230618 0.0091948263 0.0022203714 3.4348229 0 -2213.3317 0.50218127 -2213.3225 1 -2213.3248 -1900 0.24345064 0.057989298 0.053070256 0.075623559 0.24514243 0.0026857778 0.00032477944 3.4396723 0 -2213.3355 0.50118621 -2213.3328 1 -2213.3331 -1920 0.10470467 0.022833046 0.041805259 0.062162721 0.062162721 0.0017376867 0 3.442416 0 -2213.336 0.5011789 -2213.3345 1 -2213.3342 -1940 0.03680581 0.0044686491 0.024787511 0.03680581 0.03680581 0.00061402233 0 3.4470967 0 -2213.3369 0.50072321 -2213.3364 1 -2213.3362 -1960 0.15641124 0.027010788 0.019204499 0.020260659 0.15641459 0.00037879921 0.00034731734 3.4517844 0 -2213.3374 0.50011048 -2213.337 1 -2213.3373 -1966 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1966 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 -1967 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1750 0.56545393 0.074059625 0.42678186 0.56545393 0.56545393 0.075764163 0 0.41784703 0 -2213.3083 0.5 -2213.2883 1 -2213.2325 -1770 0.38966768 0.042960958 0.24825678 0.38966768 0.38966768 0.068097237 0 0.39955161 0 -2213.3139 0.52502271 -2213.2926 1 -2213.2458 -1790 0.21950839 0.021304708 0.21950839 0.15730833 0.17568976 0.008474436 0.0057997658 0.21901484 0 -2213.3333 0.68165226 -2213.3248 1 -2213.3306 -1810 0.34456416 0.026460668 0.34456416 0.10485078 0.34456416 0 0.00033566815 0.080865334 0 -2213.3351 0.70816853 -2213.3352 1 -2213.3354 -1830 0.11667287 0.0084947326 0.11667287 0.04697711 0.0563974 0.00068711845 7.0873074e-05 0.069957767 0 -2213.3369 0.61233758 -2213.3362 1 -2213.3363 -1850 0.031558125 0.0023397059 0.018979533 0.028953174 0.03221487 0.00053611699 3.9972003e-05 0.061774265 0 -2213.3372 0.55225487 -2213.3367 1 -2213.3367 -1870 0.024161559 0.0018958228 0.02267059 0.022757924 0.025540279 0.00031759986 2.178726e-05 0.05255198 0 -2213.3373 0.51223349 -2213.337 1 -2213.337 -1889 0.009515332 0.00085188566 0.0089265514 0.0089010245 0.010003522 4.8711065e-05 5.3712265e-06 0.027652918 0 -2213.3374 0.43047615 -2213.3373 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1889 0.010003522 0.00070156534 0.0089265514 0.0089010245 0.010003522 4.8711065e-05 5.3712265e-06 0.027652918 0 -2213.3374 0.43047615 -2213.3373 1 -2213.3373 -1892 0.0099977433 0.00069598887 0.0088654973 0.0088950931 0.0099977433 4.871828e-05 5.3783933e-06 0.027652552 0 -2213.3374 0.43046963 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1800 6.0314947 2.6837566 0.42678186 0.30755069 6.031511 2.1009853 2.0912311 2.7730818 0 -2213.3083 0.5 -2211.2073 1 -2213.2985 -1820 2.4990631 0.77123286 0.24801538 0.22251946 2.4991049 1.1074601 1.0956457 2.8277609 0 -2213.3141 0.49987698 -2212.2066 1 -2213.3023 -1840 1.5879675 0.50240655 0.16146318 0.16956397 1.5880539 0.13806007 0.12917148 3.3920585 0 -2213.3271 0.50040018 -2213.189 1 -2213.3182 -1860 0.50206269 0.15352349 0.097030382 0.12390617 0.502853 0.026586039 0.020801255 3.4036921 0 -2213.3309 0.500793 -2213.3044 1 -2213.3252 -1880 0.31852306 0.10049024 0.074631644 0.09224698 0.31929611 0.0082643481 0.005067554 3.4342585 0 -2213.3337 0.50111585 -2213.3255 1 -2213.3305 -1900 0.19459993 0.043924842 0.05234872 0.054457225 0.19529317 0.0020153169 0.00095269653 3.4426495 0 -2213.3361 0.50078863 -2213.3341 1 -2213.335 -1920 0.085616247 0.017351293 0.035975085 0.045950295 0.086739785 0.0011478319 0.00035509731 3.4447778 0 -2213.3364 0.50072132 -2213.3353 1 -2213.3356 -1940 0.029244819 0.0037554012 0.020450646 0.027495673 0.030017729 0.0003626943 8.0040074e-05 3.4482884 0 -2213.337 0.50041287 -2213.3367 1 -2213.3367 -1960 0.12684317 0.020362973 0.044461294 0.015447567 0.12684639 0.00022626879 0.00023523669 3.4520062 0 -2213.3373 0.50008923 -2213.3371 1 -2213.3373 -1966 0.0081878325 0.00068123741 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1966 0.0082218686 0.00068057824 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -2213.3373 1 -2213.3374 -1967 0.0082218686 0.00068057824 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 6.0385803 2.7013565 0.42678186 0.4712178 6.0388288 2.1181414 2.0766291 2.7780686 0 -2213.3083 0.5 -2211.1902 1 -2213.2668 -1870 2.5063349 0.77652496 0.24802058 0.30038294 2.5066253 1.1221155 1.0836507 2.8350863 0 -2213.3141 0.4995806 -2212.192 1 -2213.2756 -1890 1.6024907 0.50674457 0.16160884 0.21493374 1.602682 0.14492832 0.12138322 3.3991303 0 -2213.3271 0.50074115 -2213.1822 1 -2213.3035 -1910 0.51130266 0.15509487 0.097204484 0.16358505 0.51425861 0.030446581 0.015281751 3.4069339 0 -2213.3309 0.50147381 -2213.3005 1 -2213.3158 -1930 0.32754975 0.105353 0.074935436 0.1215173 0.33006814 0.010566329 0.0021420849 3.4340046 0 -2213.3337 0.50220818 -2213.3231 1 -2213.3253 -1950 0.23078292 0.054718946 0.054730204 0.070483558 0.23292753 0.0030747942 0.00027247356 3.439467 0 -2213.3361 0.50123207 -2213.333 1 -2213.3333 -1970 0.10014735 0.021572282 0.036383012 0.06038404 0.06038404 0.0020778466 0 3.4423586 0 -2213.3364 0.50122057 -2213.3346 1 -2213.3343 -1990 0.036095446 0.0046306675 0.020407423 0.036095446 0.036095446 0.00074100013 0 3.4472742 0 -2213.337 0.5007374 -2213.3364 1 -2213.3363 -2010 0.1481349 0.024880615 0.048515863 0.0099813884 0.14813702 0.00032199769 0.00031416097 3.4519067 0 -2213.3373 0.50009898 -2213.337 1 -2213.3373 -2016 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2016 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 -2017 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1800 0.56545393 0.088440383 0.56545393 0.39957405 0.56545393 0 0.072020163 0.47162985 0 -2213.2325 0.5 -2213.2915 1 -2213.3045 -1820 0.39043674 0.081566919 0.39043674 0.27600027 0.39043674 0 0.064924216 0.45084969 0 -2213.2457 0.4814868 -2213.2958 1 -2213.3106 -1840 0.22541631 0.043004649 0.22541631 0.19940902 0.18111769 0.0043456882 0.0039015862 0.19729961 0 -2213.3336 0.42547874 -2213.3293 1 -2213.3332 -1860 0.1135201 0.020618666 0.1135201 0.10598269 0.092747467 0.0015129796 0.0022008571 0.12543012 0 -2213.3361 0.38332328 -2213.3345 1 -2213.3367 -1880 0.054980779 0.0047775908 0.036730264 0.035423226 0.050667631 0.00094259423 0.0013680354 0.095267184 0 -2213.3367 0.3776847 -2213.3358 1 -2213.3372 -1900 0.030776546 0.0023480743 0.022088894 0.02017392 0.028192082 0.00023410801 0.00044213479 0.054131572 0 -2213.3371 0.38550833 -2213.3369 1 -2213.3373 -1920 0.025045481 0.0020084532 0.019413865 0.025045481 0.0194681 4.2964919e-05 0.00010550561 0.030782745 0 -2213.3373 0.46464248 -2213.3373 1 -2213.3374 -1940 0.012378244 0.00099648688 0.010902948 0.012378244 0.012352399 2.4738615e-05 6.5722963e-05 0.025031071 0 -2213.3373 0.48723922 -2213.3373 1 -2213.3374 -1945 0.0087537444 0.00076007067 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1945 0.0092950484 0.00076086585 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 -1946 0.0092950484 0.00076086585 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 5.9154278 2.6884068 0.56545393 0.50499421 5.9154511 1.9912007 2.0638065 2.7958161 0 -2213.2325 0.5 -2211.2413 1 -2213.3051 -1870 2.4591536 0.76073428 0.38560225 0.24668545 2.4592356 1.0372051 1.104705 2.8478193 0 -2213.2463 0.49935797 -2212.2091 1 -2213.3138 -1890 1.5356234 0.49422997 0.26340432 0.12655628 1.5358096 0.1032954 0.14201362 3.4014017 0 -2213.2885 0.49736601 -2213.1852 1 -2213.3273 -1910 0.50250375 0.14987242 0.19906146 0.090066259 0.50534885 0.0079809659 0.032306572 3.412196 0 -2213.3066 0.49800601 -2213.2987 1 -2213.331 -1930 0.1444808 0.034089873 0.095783831 0.045214224 0.095783831 0 0.0057381562 3.4539413 0 -2213.33 0.49833331 -2213.3315 1 -2213.3357 -1950 0.18772849 0.054880692 0.039490373 0.020919882 0.18797962 0.00021522951 0.0011658157 3.4488055 0 -2213.3361 0.50065471 -2213.3359 1 -2213.3371 -1970 0.053636914 0.013059987 0.016674203 0.009523344 0.053662816 4.0157758e-05 0.00020922177 3.4512456 0 -2213.3372 0.5003771 -2213.3371 1 -2213.3373 -1990 0.032763502 0.0075527391 0.01491565 0.0081478 0.01491565 0 0.00013749241 3.4515355 0 -2213.3372 0.50022801 -2213.3372 1 -2213.3373 -2010 0.016126599 0.0028664712 0.009121372 0.005016402 0.009121372 0 5.1368922e-05 3.4523272 0 -2213.3373 0.49988098 -2213.3373 1 -2213.3374 -2013 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -2213.3373 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2013 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -2213.3373 1 -2213.3374 -2014 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1900 5.899284 2.6749804 0.56545393 0.34205887 5.8993015 2.0219706 2.0552743 2.8046281 0 -2213.2325 0.5 -2211.2106 1 -2213.2658 -1920 2.4764335 0.76598261 0.38570664 0.29868294 2.4764391 1.0682418 1.0939704 2.8579977 0 -2213.2463 0.49941729 -2212.1781 1 -2213.272 -1940 1.561453 0.49630678 0.2634821 0.2129362 1.56146 0.11666692 0.1297492 3.4089303 0 -2213.2885 0.49899729 -2213.1719 1 -2213.3016 -1960 0.9878869 0.28722062 0.19301198 0.15988606 0.98791266 0.023151735 0.030182436 3.424443 0 -2213.3098 0.49990085 -2213.2866 1 -2213.3168 -1980 0.25485416 0.062651899 0.15954079 0.13662516 0.25484094 0.0032115853 0.0082199259 3.4374845 0 -2213.3171 0.49955792 -2213.3138 1 -2213.3221 -2000 0.078882295 0.019925161 0.040831124 0.036738072 0.0796524 0.00093532933 0.0011615252 3.4599079 0 -2213.336 0.50044281 -2213.3351 1 -2213.3362 -2020 0.055655474 0.010904925 0.032975458 0.029943922 0.056208896 0.0002406293 0.00038505834 3.456183 0 -2213.3365 0.50034826 -2213.3362 1 -2213.3366 -2040 0.026055143 0.0079418639 0.01196688 0.011069941 0.026050901 9.283253e-05 0.00010840813 3.4498003 0 -2213.3373 0.50007614 -2213.3372 1 -2213.3373 -2060 0.050664324 0.0069378481 0.0060967823 0.0042906091 0.050664231 6.2955195e-05 6.3925092e-05 3.4535966 0 -2213.3374 0.49996896 -2213.3373 1 -2213.3374 -2074 0.009356349 0.0020843876 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2074 0.009355904 0.002154399 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 -2075 0.009355904 0.002154399 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1850 1.0266162 0.26335394 0.39957405 0.49830209 1.0267764 0.54649277 0.46809172 1.7015613 0 -2213.3045 0.5 -2212.7581 1 -2213.2261 -1870 0.39405832 0.081689268 0.27519472 0.39405832 0.37848119 0.52599132 0.45228953 1.7083059 0 -2213.3108 0.50483693 -2212.7848 1 -2213.2371 -1890 0.49715133 0.063800462 0.16975111 0.19400628 0.49700076 0.51635458 0.51381352 1.7826872 0 -2213.333 0.50642464 -2212.8166 1 -2213.3304 -1910 0.12024237 0.025273192 0.098273165 0.10400426 0.12000972 0.51077214 0.50830749 1.7681633 0 -2213.3352 0.50260659 -2212.8244 1 -2213.3328 -1930 0.080039662 0.0091230574 0.060991537 0.042846724 0.080237129 0.51030824 0.50952754 1.7404373 0 -2213.3371 0.49775829 -2212.8268 1 -2213.3364 -1950 0.028697071 0.0023965887 0.018060581 0.028697071 0.021684965 0.5102272 0.50966111 1.7422231 0 -2213.3373 0.4997039 -2212.827 1 -2213.3367 -1970 0.094172299 0.0069844439 0.094172299 0.025284545 0.087137691 0.51009383 0.51017421 1.7422018 0 -2213.3373 0.50011283 -2212.8272 1 -2213.3373 -1975 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1975 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 -1976 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1900 6.1047162 2.8472844 0.39957405 1.0963444 6.1047615 2.1088885 2.0842196 2.8324908 0 -2213.3045 0.5 -2211.1957 1 -2213.2799 -1920 2.5038296 0.78710723 0.2747682 0.39989605 2.5038872 1.0985394 1.0915568 2.8798383 0 -2213.3109 0.49960558 -2212.2124 1 -2213.3039 -1940 1.1815488 0.36756327 0.12943201 0.26019451 1.1815563 0.12834819 0.12387831 3.4098727 0 -2213.3279 0.49938934 -2213.1996 1 -2213.3234 -1960 0.70178865 0.16958549 0.064855939 0.24490901 0.70185176 0.020555231 0.01877769 3.4693856 0 -2213.3349 0.50033366 -2213.3143 1 -2213.3331 -1980 0.25132737 0.059893977 0.0485853 0.10050283 0.25135326 0.0040461122 0.0032076331 3.4583486 0 -2213.3356 0.50018177 -2213.3315 1 -2213.3347 -2000 0.067337913 0.0088920462 0.039255346 0.046500887 0.067340254 0.0014522825 0.00092212697 3.4506707 0 -2213.3361 0.50001028 -2213.3347 1 -2213.3356 -2020 0.099602184 0.023561761 0.021552204 0.071080983 0.099700867 0.00042160557 0.00020354183 3.4484572 0 -2213.337 0.50008301 -2213.3366 1 -2213.3368 -2040 0.027900527 0.005546931 0.018977136 0.02414084 0.028273146 0.00024517338 0.00010564122 3.4490934 0 -2213.3371 0.50011401 -2213.3368 1 -2213.3369 -2060 0.034278463 0.0044436829 0.0066434836 0.034278463 0.030493764 3.0148706e-05 1.013057e-06 3.4523235 0 -2213.3374 0.5000931 -2213.3373 1 -2213.3373 -2065 0.0082560845 0.0010092341 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2065 0.0083101199 0.0010498626 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 -2066 0.0083101199 0.0010498626 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 6.1421694 2.8722997 0.39957405 0.44541441 6.1423784 2.1217311 2.107015 2.8354472 0 -2213.3045 0.5 -2211.1828 1 -2213.2898 -1970 2.5013048 0.78744563 0.27477999 0.25961283 2.50148 1.1050578 1.0918394 2.8854724 0 -2213.3109 0.49924693 -2212.2059 1 -2213.2977 -1990 1.1894768 0.36968848 0.12916768 0.17005394 1.1894934 0.13172381 0.11992813 3.4175841 0 -2213.3279 0.4992904 -2213.1962 1 -2213.3161 -2010 0.72149532 0.1782922 0.064809253 0.093677944 0.72184268 0.021916887 0.017679413 3.4709965 0 -2213.3349 0.50116523 -2213.313 1 -2213.3307 -2030 0.25440383 0.062260305 0.04843307 0.077367497 0.25440165 0.0047835554 0.0016128327 3.4599762 0 -2213.3356 0.50058866 -2213.3308 1 -2213.3324 -2050 0.13222337 0.028766614 0.034293615 0.055461203 0.055461203 0.0016504911 0 3.4493678 0 -2213.3365 0.4997495 -2213.3349 1 -2213.3348 -2070 0.049402574 0.010487366 0.017536344 0.028500086 0.028500086 0.00044293108 0 3.4498434 0 -2213.3371 0.50038916 -2213.3368 1 -2213.3367 -2090 0.091445696 0.01959258 0.010236601 0.012711259 0.091494399 0.00017628354 9.3926456e-05 3.4512307 0 -2213.3373 0.50019688 -2213.3372 1 -2213.3373 -2102 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2102 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 -2103 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2000 6.1176325 2.8220413 0.39957405 0.86631234 6.1186304 2.1530341 2.0549068 2.8690106 0 -2213.3045 0.5 -2211.1515 1 -2213.2064 -2020 2.5161815 0.79321218 0.27481552 0.42037655 2.5172949 1.1361106 1.0572352 2.9188196 0 -2213.3109 0.49927958 -2212.1748 1 -2213.232 -2040 1.655526 0.54368531 0.14045146 0.28537676 1.6556601 0.15208706 0.10493625 3.4316081 0 -2213.3282 0.50098539 -2213.1761 1 -2213.2811 -2060 0.5249393 0.1520262 0.087519616 0.21416992 0.53180391 0.032859093 0.002390759 3.4279992 0 -2213.3321 0.50165491 -2213.2993 1 -2213.3016 -2080 0.33931616 0.11212903 0.061483526 0.16017539 0.16017539 0.017114515 0 3.440389 0 -2213.3346 0.50310049 -2213.3224 1 -2213.3175 -2100 0.25739692 0.060219611 0.036205001 0.099025825 0.099025825 0.0057749798 0 3.444741 0 -2213.3365 0.50181977 -2213.3327 1 -2213.3307 -2120 0.17362444 0.041953547 0.016029394 0.041025736 0.17359485 0.00099837163 0.00039312024 3.4557616 0 -2213.3373 0.50060464 -2213.3363 1 -2213.3367 -2140 0.041540882 0.0095789882 0.011241472 0.027410704 0.027410704 0.00051548314 0 3.4550025 0 -2213.3373 0.5004313 -2213.3368 1 -2213.3368 -2160 0.016260847 0.0034981355 0.0041796017 0.010993417 0.010993417 5.6947369e-05 0 3.4523926 0 -2213.3374 0.49977204 -2213.3373 1 -2213.3373 -2171 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2171 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 -2172 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 6.0479029 2.8362106 0.39957405 0.5740415 6.0479157 2.0907571 2.0767589 2.8342873 0 -2213.3045 0.5 -2211.2138 1 -2213.2905 -2070 2.4820751 0.77278799 0.27479365 0.28323165 2.4821893 1.097769 1.0856211 2.8804223 0 -2213.3109 0.49970407 -2212.2132 1 -2213.2988 -2090 1.1656534 0.35477906 0.12931607 0.19192677 1.1657306 0.12991131 0.11946857 3.411912 0 -2213.3279 0.4987703 -2213.198 1 -2213.3175 -2110 0.7208973 0.1771174 0.064991305 0.14613837 0.7211859 0.021530099 0.017745669 3.4723227 0 -2213.3349 0.50106951 -2213.3134 1 -2213.3311 -2130 0.25774353 0.063977015 0.04847465 0.084323153 0.25774233 0.004663436 0.001933679 3.4599181 0 -2213.3356 0.50046633 -2213.3309 1 -2213.3328 -2150 0.070733201 0.0099570951 0.039182532 0.061604082 0.061604082 0.0019201444 0 3.4519781 0 -2213.3361 0.499927 -2213.3343 1 -2213.3342 -2170 0.056832125 0.015917555 0.0097863956 0.018528401 0.057917285 0.00017780539 6.0630085e-05 3.4501296 0 -2213.3373 0.50049221 -2213.3371 1 -2213.3372 -2190 0.026726449 0.0051012908 0.0088831736 0.018172108 0.018172108 9.8223533e-05 0 3.4507272 0 -2213.3373 0.50040373 -2213.3372 1 -2213.3372 -2210 0.018106287 0.0030595006 0.0070812209 0.014153281 0.014153281 6.4440859e-05 0 3.4511327 0 -2213.3373 0.500259 -2213.3373 1 -2213.3373 -2213 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2213 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 -2214 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -1950 1.0963444 0.1074268 1.0963444 0.72857062 0.72857062 0.023405382 0 0.39928184 0 -2213.2799 0.5 -2213.2906 1 -2213.2565 -1970 0.40499308 0.044959398 0.40499308 0.33552498 0.33552498 0.033445359 0 0.37793161 0 -2213.3041 0.51179159 -2213.3005 1 -2213.2706 -1990 0.44996986 0.031279481 0.44996986 0.20395636 0.20395636 0.011809444 0 0.20480459 0 -2213.328 0.69467634 -2213.3231 1 -2213.3162 -2010 0.2406884 0.01677023 0.2406884 0.1223251 0.1223251 0.0046669968 0 0.12302423 0 -2213.3342 0.71283623 -2213.332 1 -2213.3296 -2030 0.15037321 0.0096572036 0.15037321 0.077157649 0.077157649 0.0027272081 0 0.092110718 0 -2213.3358 0.71079336 -2213.3344 1 -2213.3331 -2050 0.17650073 0.010559865 0.17650073 0.052115924 0.052115924 0.00061638632 0 0.054288859 0 -2213.3365 0.73576737 -2213.3363 1 -2213.3359 -2070 0.035868371 0.0025865469 0.020313856 0.035868371 0.035868371 0.00073458398 0 0.045732968 0 -2213.337 0.73473936 -2213.3366 1 -2213.3363 -2090 0.045888229 0.0025494176 0.045888229 0.013161834 0.013161834 3.5703796e-05 0 0.013724242 0 -2213.3373 0.61099212 -2213.3373 1 -2213.3373 -2110 0.010251591 0.00074387826 0.0082919014 0.010251591 0.010251591 5.7885823e-05 0 0.013101375 0 -2213.3374 0.62057635 -2213.3373 1 -2213.3373 -2115 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2115 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 -2116 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2000 1.0963444 0.1074268 1.0963444 0.44825291 1.0963444 0 0.010359522 0.060458609 0 -2213.2799 0.5 -2213.2909 1 -2213.2902 -2020 0.40121576 0.045070016 0.40121576 0.31806144 0.31806144 0.0053036584 0 0.038949351 0 -2213.304 0.45803827 -2213.3026 1 -2213.2987 -2040 0.49513312 0.035690963 0.49513312 0.15111494 0.49513312 0 0.0026337001 0.030566846 0 -2213.3276 0.51114436 -2213.3304 1 -2213.3302 -2060 0.094832979 0.0093762428 0.088059976 0.094832979 0.094832979 0.00031148071 0 0.0091481728 0 -2213.3319 0.25694457 -2213.3319 1 -2213.3316 -2080 0.13359249 0.0093233971 0.13359249 0.054229077 0.13359249 0 0.00015940597 0.0085195114 0 -2213.3353 0.46712801 -2213.3354 1 -2213.3354 -2100 0.13748908 0.008599271 0.13748908 0.036090538 0.13748908 0 0.00022886402 0.0059434748 0 -2213.3365 0.59997399 -2213.3367 1 -2213.3367 -2120 0.027922359 0.0020980297 0.024235767 0.024333327 0.028070589 1.2003336e-05 5.8385504e-06 0.0018513289 0 -2213.3369 0.61871403 -2213.3369 1 -2213.3369 -2140 0.038998145 0.0023188936 0.038998145 0.0094112499 0.038998145 0 1.889072e-05 0.001486117 0 -2213.3373 0.32356258 -2213.3373 1 -2213.3373 -2159 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2159 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 -2160 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 1.0963444 0.1074268 1.0963444 0.45891791 1.0963444 0 0.010132586 0.055911829 0 -2213.2799 0.5 -2213.2901 1 -2213.29 -2070 0.40062927 0.045062036 0.40062927 0.31185301 0.31185301 0.0049763089 0 0.035621058 0 -2213.304 0.45302089 -2213.3027 1 -2213.299 -2090 0.49603846 0.035732305 0.49603846 0.13406168 0.49603846 0 0.0025060063 0.030201813 0 -2213.3275 0.49111155 -2213.3305 1 -2213.33 -2110 0.098055707 0.01031022 0.091002165 0.098055707 0.098055707 0.00054078034 0 0.0096385737 0 -2213.3318 0.24498965 -2213.3316 1 -2213.3312 -2130 0.066258281 0.0047008842 0.066258281 0.036552203 0.055395164 0.00022623189 0.00019450986 0.022271408 0 -2213.3367 0.49599005 -2213.3364 1 -2213.3366 -2150 0.11406817 0.0065458471 0.11406817 0.021827202 0.11406817 0 0.00015272457 0.01316573 0 -2213.337 0.53090452 -2213.337 1 -2213.3372 -2170 0.051490952 0.0031773925 0.051490952 0.013254081 0.033996752 5.0121427e-05 7.6805976e-05 0.010809266 0 -2213.3372 0.52366496 -2213.3372 1 -2213.3373 -2190 0.015887948 0.0012065737 0.015887948 0.011451384 0.015562911 5.9386909e-05 5.4811892e-05 0.0097086019 0 -2213.3373 0.52715404 -2213.3372 1 -2213.3373 -2210 0.020356355 0.0011455421 0.020356355 0.0041131551 0.012219336 2.4055107e-06 7.2205057e-06 0.0031365842 0 -2213.3374 0.52351121 -2213.3374 1 -2213.3374 -2212 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2212 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 -2213 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2000 0.72857062 0.074272143 0.72857062 0.44234293 0.72857062 0 0.023344186 0.28421389 0 -2213.2565 0.5 -2213.2785 1 -2213.2798 -2020 0.33214095 0.029897906 0.33214095 0.29145149 0.33214095 0 0.01688053 0.27004753 0 -2213.2703 0.48440231 -2213.2853 1 -2213.2872 -2040 0.36027196 0.042915816 0.36027196 0.16238807 0.36027196 0 0.0018667508 0.10234522 0 -2213.3323 0.26681655 -2213.3331 1 -2213.3342 -2060 0.074960928 0.0074139004 0.06880572 0.06649014 0.064504645 0.00040058417 0.00056304416 0.088874458 0 -2213.3352 0.25564212 -2213.3348 1 -2213.3354 -2080 0.2060671 0.014363645 0.2060671 0.07790915 0.2060671 0 0.00043153525 0.03994685 0 -2213.3366 0.46820591 -2213.3369 1 -2213.3371 -2100 0.0500563 0.0033866372 0.0500563 0.025895553 0.037594562 5.6254414e-05 5.8128512e-05 0.034090791 0 -2213.3372 0.49494873 -2213.3372 1 -2213.3372 -2120 0.024535729 0.0014371159 0.024535729 0.01036882 0.0182361 1.5198904e-05 3.0887309e-05 0.018962779 0 -2213.3373 0.57027512 -2213.3373 1 -2213.3373 -2132 0.0094318865 0.00084824481 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2132 0.0094318865 0.00070929325 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 -2133 0.0094318865 0.00070929325 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 0.72857062 0.074272143 0.72857062 0.45732494 0.72857062 0 0.033701849 0.4034135 0 -2213.2565 0.5 -2213.2917 1 -2213.2902 -2070 0.33184982 0.034135282 0.33184982 0.31373799 0.33184982 0 0.028542059 0.38416367 0 -2213.2703 0.48832812 -2213.2983 1 -2213.2988 -2090 0.36431777 0.053662274 0.36431777 0.23573399 0.23224358 0.0019168265 0.00062130868 0.15489964 0 -2213.3324 0.36021951 -2213.3305 1 -2213.3311 -2110 0.10563959 0.018997362 0.06827463 0.10563959 0.098125703 0.0025583491 0.0013248056 0.13583284 0 -2213.3353 0.3508125 -2213.3327 1 -2213.3341 -2130 0.057208188 0.0097043779 0.049596032 0.057208188 0.057208188 0.00034619176 0 0.030501628 0 -2213.3371 0.44431356 -2213.3371 1 -2213.3368 -2150 0.01129111 0.0016218197 0.010697159 0.01129111 0.010697159 0 3.2058508e-05 0.012994436 0 -2213.3373 0.61229701 -2213.3373 1 -2213.3373 -2159 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2159 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 -2160 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2100 0.72857062 0.094187403 0.72857062 0.48172328 0.72857062 0 0.032330778 0.40168645 0 -2213.2565 0.5 -2213.2912 1 -2213.2888 -2120 0.33174377 0.034978686 0.33174377 0.31552166 0.33174377 0 0.028057845 0.38238189 0 -2213.2703 0.48865171 -2213.2979 1 -2213.2983 -2140 0.36526889 0.06182671 0.36526889 0.25913468 0.23879653 0.0018733783 0.000196075 0.15169073 0 -2213.3324 0.35893712 -2213.3305 1 -2213.3307 -2160 0.10390328 0.018999568 0.067842783 0.10390328 0.097166682 0.0025109758 0.0012698144 0.13431759 0 -2213.3353 0.35073163 -2213.3328 1 -2213.3341 -2180 0.05630049 0.0094938427 0.05630049 0.053337512 0.053337512 0.00034384865 0 0.030548455 0 -2213.3371 0.4559175 -2213.3371 1 -2213.3368 -2200 0.011053079 0.0015486366 0.010583203 0.011053079 0.010583203 0 2.9376478e-05 0.012775417 0 -2213.3373 0.62460081 -2213.3373 1 -2213.3373 -2208 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2208 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 -2209 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2050 0.44234293 0.046302981 0.44234293 0.38224053 0.38224053 0.007751154 0 0.24043182 0 -2213.2798 0.5 -2213.2844 1 -2213.2721 -2070 0.31214163 0.030028279 0.29231992 0.31214163 0.31214163 0.0081231802 0 0.2258933 0 -2213.287 0.50830402 -2213.2892 1 -2213.2788 -2090 0.2237674 0.021536393 0.2237674 0.11556926 0.11556926 9.239718e-05 0 0.070211189 0 -2213.3345 0.47279818 -2213.3356 1 -2213.3344 -2110 0.065582968 0.0063400774 0.062011752 0.065582968 0.065582968 0.00073832084 0 0.055324663 0 -2213.3362 0.48291306 -2213.3363 1 -2213.3354 -2130 0.042594857 0.0043631561 0.042594857 0.028945976 0.028945976 1.5299931e-05 0 0.020004282 0 -2213.3371 0.6493939 -2213.3371 1 -2213.3371 -2150 0.052529327 0.0041714799 0.052529327 0.032072358 0.052529327 0 1.8515631e-05 0.010978613 0 -2213.3373 0.50940822 -2213.3373 1 -2213.3373 -2168 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2168 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 -2169 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2100 0.50188174 0.083158393 0.44234293 0.50188174 0.44234293 0 0.019971548 0.48126912 0 -2213.2798 0.5 -2213.3114 1 -2213.2998 -2120 0.2917121 0.054045423 0.2917121 0.2581983 0.2917121 0 0.020155994 0.46152227 0 -2213.2871 0.49474123 -2213.3152 1 -2213.3073 -2140 0.24841339 0.030896492 0.17987391 0.24841339 0.24841339 0.00031331846 0 0.10657293 0 -2213.3343 0.33857511 -2213.3354 1 -2213.334 -2160 0.072628508 0.0072066505 0.065369504 0.072628508 0.065369504 0 0.00029010292 0.091473413 0 -2213.3356 0.34994772 -2213.3363 1 -2213.3359 -2180 0.04808208 0.0047308927 0.033062857 0.04808208 0.033062857 0 0.00014401157 0.048788411 0 -2213.3369 0.47354578 -2213.3371 1 -2213.337 -2200 0.035403646 0.0028332991 0.022403716 0.035403646 0.022403716 0 5.4632745e-05 0.028674255 0 -2213.3372 0.45318441 -2213.3373 1 -2213.3373 -2220 0.012536268 0.0010043744 0.012536268 0.012305305 0.012536268 0 4.562404e-05 0.023150066 0 -2213.3373 0.45070477 -2213.3373 1 -2213.3373 -2224 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2224 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 -2225 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2150 0.53945569 0.062174498 0.44234293 0.53945569 0.44234293 0 0.019764423 0.47763313 0 -2213.2798 0.5 -2213.3114 1 -2213.2996 -2170 0.29161669 0.037595203 0.29161669 0.28569258 0.29161669 0 0.019998934 0.45749647 0 -2213.2872 0.49460697 -2213.3152 1 -2213.3072 -2190 0.15538759 0.014983934 0.10683509 0.15538759 0.10683509 0 0.0016554288 0.14043697 0 -2213.3326 0.33170293 -2213.3345 1 -2213.3342 -2210 0.21708642 0.016965614 0.068874972 0.21708642 0.21708642 2.9543017e-05 0 0.075207062 0 -2213.3361 0.48732961 -2213.3366 1 -2213.336 -2230 0.069034952 0.0049701677 0.034533499 0.069034952 0.034533499 0 0.00034840236 0.057974658 0 -2213.3366 0.46475142 -2213.337 1 -2213.337 -2250 0.021971267 0.0019976244 0.021172367 0.021971267 0.021172367 0 0.00017724453 0.039410492 0 -2213.337 0.429371 -2213.3372 1 -2213.3372 -2270 0.049246711 0.0034339423 0.017757767 0.049246711 0.049246711 2.091362e-05 0 0.0096992597 0 -2213.3374 0.4627557 -2213.3374 1 -2213.3373 -2273 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2273 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 -2274 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2100 0.38224053 0.037845304 0.38224053 0.37178709 0.38224053 0 0.019908223 0.24092353 0 -2213.2721 0.5 -2213.2911 1 -2213.292 -2120 0.31235062 0.028210301 0.31235062 0.2820293 0.31235062 0 0.018879276 0.22499522 0 -2213.2788 0.47980374 -2213.295 1 -2213.2977 -2140 0.31115046 0.030291814 0.29072949 0.31115046 0.29072949 0 0.00023301778 0.13153868 0 -2213.3327 0.64786701 -2213.334 1 -2213.3329 -2160 0.10834268 0.010503605 0.068331922 0.10834268 0.068331922 0 0.00045483484 0.083433365 0 -2213.3365 0.59279329 -2213.3367 1 -2213.337 -2180 0.031026232 0.0024361765 0.031026232 0.022476068 0.031026232 0 0.00029621063 0.067379183 0 -2213.337 0.56181274 -2213.337 1 -2213.3373 -2200 0.022428178 0.0020765283 0.012024712 0.022428178 0.018797941 7.3251759e-05 6.6384031e-05 0.030947263 0 -2213.3374 0.49647728 -2213.3373 1 -2213.3373 -2212 0.0097775705 0.0008682194 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2212 0.0098307346 0.00086125788 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 -2213 0.0098307346 0.00086125788 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2150 0.38224053 0.034646612 0.38224053 0.29598433 0.38224053 0 0.017663209 0.65153286 0 -2213.2721 0.5 -2213.3151 1 -2213.2897 -2170 0.31248088 0.026873463 0.31248088 0.24476762 0.31248088 0 0.015016501 0.62855892 0 -2213.2788 0.49771981 -2213.3174 1 -2213.2938 -2190 0.29767447 0.028501386 0.29767447 0.2114765 0.29767447 0 0.0033584273 0.072807776 0 -2213.3327 0.49614997 -2213.3358 1 -2213.336 -2210 0.082634963 0.0061381661 0.082634963 0.061674241 0.082634963 0 0.00064637417 0.041695763 0 -2213.3365 0.28300023 -2213.3369 1 -2213.3372 -2230 0.031347054 0.0023347913 0.031347054 0.014228689 0.031347054 0 0.00025539117 0.029879299 0 -2213.337 0.25873223 -2213.3372 1 -2213.3373 -2250 0.012253549 0.00091693705 0.012253549 0.007828461 0.012253549 0 1.9819264e-05 0.015239719 0 -2213.3373 0.27280064 -2213.3374 1 -2213.3374 -2255 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2255 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 -2256 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2200 0.51360855 0.12273664 0.38224053 0.51360855 0.38224053 0 0.0056627859 0.67569414 0 -2213.2721 0.5 -2213.3127 1 -2213.2777 -2220 0.31162048 0.044924978 0.31162048 0.28327619 0.31162048 0 0.0068788381 0.65075621 0 -2213.2789 0.49916217 -2213.316 1 -2213.2858 -2240 0.22428837 0.030252462 0.11349874 0.22428837 0.11349874 0 0.00035517617 0.12280645 0 -2213.3342 0.50344777 -2213.336 1 -2213.3345 -2260 0.06857802 0.0070119274 0.06857802 0.058123148 0.06857802 0 0.00084222802 0.11080959 0 -2213.3351 0.50402147 -2213.3366 1 -2213.3359 -2280 0.040493049 0.0038946185 0.028969878 0.040493049 0.028969878 0 5.8562941e-06 0.035585484 0 -2213.3372 0.43372247 -2213.3373 1 -2213.3372 -2300 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2300 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 -2301 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2150 0.78962723 0.12395059 0.37178709 0.78962723 0.78962723 0.085229607 0 0.37831257 0 -2213.292 0.5 -2213.2676 1 -2213.2067 -2170 0.42698759 0.048411933 0.28150252 0.42698759 0.42698759 0.068127233 0 0.35895806 0 -2213.2978 0.53339769 -2213.2739 1 -2213.2296 -2190 0.70378801 0.16250271 0.26975705 0.70378801 0.47430225 0.015644888 0.0026899537 0.32263613 0 -2213.3329 0.48428415 -2213.3172 1 -2213.3199 -2210 0.27858031 0.029726249 0.27858031 0.22303584 0.20653411 0.0039297279 0.0040357692 0.20993524 0 -2213.336 0.50918203 -2213.3321 1 -2213.3361 -2230 0.071385562 0.0059796874 0.031258714 0.030679092 0.072152948 0.0030571016 0.0028647691 0.17459973 0 -2213.3373 0.51291871 -2213.3342 1 -2213.3371 -2250 0.033452687 0.0030468604 0.0071627152 0.010033279 0.033388032 0.00080478729 0.00075319331 0.090143521 0 -2213.3374 0.52049456 -2213.3366 1 -2213.3373 -2270 0.016111688 0.001473016 0.005686969 0.0054864609 0.016869066 0.00021059446 0.00019662236 0.045413445 0 -2213.3374 0.53176774 -2213.3372 1 -2213.3374 -2286 0.0095920203 0.00072884141 0.0059702595 0.0034396156 0.011319461 9.0681749e-05 8.546855e-05 0.029715442 0 -2213.3374 0.53876873 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2286 0.011319461 0.0010123104 0.0059702595 0.0034396156 0.011319461 9.0681749e-05 8.546855e-05 0.029715442 0 -2213.3374 0.53876873 -2213.3373 1 -2213.3374 -2306 0.010607851 0.00083532074 0.0024175186 0.0030558011 0.010607851 8.9802094e-05 8.4587964e-05 0.029625382 0 -2213.3374 0.53891826 -2213.3373 1 -2213.3374 -2326 0.020207918 0.0014604731 0.0044923363 0.0011129698 0.020207918 0.00018143442 0.00018116401 0.047117663 0 -2213.3374 0.50959152 -2213.3372 1 -2213.3374 -2346 0.060808611 0.0042160225 0.0081922263 0.0010710605 0.060808611 0.00038340875 0.00038412434 0.066832387 0 -2213.3374 0.50402469 -2213.337 1 -2213.3374 -2366 0.024416146 0.0015261784 0.00031836906 0.0004472265 0.024416146 0.00050225646 0.00050214101 0.081979726 0 -2213.3374 0.50257163 -2213.3369 1 -2213.3374 -2386 0.11853508 0.0086467583 0.00013233644 2.857261e-05 0.11853508 0.0026089367 0.0026089367 0.18226697 0 -2213.3374 0.49997557 -2213.3348 1 -2213.3374 -2406 0.089775265 0.011992027 0.00011023535 1.9962791e-05 0.089775265 0.0045665733 0.0045665734 0.23343046 0 -2213.3374 0.49998515 -2213.3328 1 -2213.3374 -2426 0.11012848 0.0086171132 1.3625235e-05 6.4381467e-06 0.11012848 0.0053626677 0.0053626677 0.25016054 0 -2213.3374 0.49998851 -2213.332 1 -2213.3374 -2446 0.16689788 0.012431255 8.9831075e-06 3.6717384e-06 0.16689788 0.011198345 0.011198344 0.35928999 0 -2213.3374 0.49999515 -2213.3262 1 -2213.3374 -2466 0.33731505 0.026414078 8.7947393e-06 1.386267e-06 0.33731505 0.022705982 0.022705982 0.50403273 0 -2213.3374 0.49999889 -2213.3147 1 -2213.3374 -2486 0.18840964 0.014938156 6.6648464e-07 9.8144222e-07 0.18840964 0.025307858 0.025307858 0.54854766 0 -2213.3374 0.49999912 -2213.3121 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2200 0.47386892 0.055619928 0.37178709 0.47386892 0.47386892 0.0084810835 0 0.66447386 0 -2213.292 0.5 -2213.3246 1 -2213.2835 -2220 0.2956136 0.041879926 0.28154909 0.2956136 0.2956136 0.0069802118 0 0.6397328 0 -2213.2978 0.50104004 -2213.327 1 -2213.2908 -2240 0.18337096 0.015996984 0.16731791 0.18337096 0.16731791 0 0.0013627072 0.18573308 0 -2213.3319 0.54464451 -2213.3358 1 -2213.3332 -2260 0.2437887 0.019858653 0.1755465 0.2437887 0.2437887 0.00043115262 0 0.10190765 0 -2213.3359 0.47792041 -2213.3369 1 -2213.3355 -2280 0.04405001 0.0046098879 0.043805297 0.04405001 0.04405001 5.5146821e-05 0 0.093646414 0 -2213.3366 0.48325153 -2213.3372 1 -2213.3365 -2300 0.094694685 0.0075135486 0.085199269 0.094694685 0.085199269 0 1.7497177e-06 0.028803594 0 -2213.3372 0.56218373 -2213.3373 1 -2213.3372 -2320 0.014415532 0.0013235088 0.014415532 0.010115721 0.014415532 0 1.3452569e-05 0.026314373 0 -2213.3373 0.55180474 -2213.3374 1 -2213.3373 -2329 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2329 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 -2330 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 0.8134655 0.10400924 0.37178709 0.8134655 0.8134655 0.010822579 0 0.63080279 0 -2213.292 0.5 -2213.3232 1 -2213.2812 -2270 0.34200788 0.040943362 0.28058861 0.34200788 0.34200788 0.00072336842 0 0.60477867 0 -2213.298 0.50099327 -2213.3279 1 -2213.2973 -2290 0.19524738 0.029050771 0.14568979 0.19524738 0.14568979 0 0.00070285049 0.20449118 0 -2213.3311 0.53550977 -2213.3356 1 -2213.3318 -2310 0.097645365 0.0088174138 0.097645365 0.081525502 0.097645365 0 0.00073252332 0.18247026 0 -2213.3333 0.53220073 -2213.3365 1 -2213.334 -2330 0.10147002 0.0099472882 0.067792743 0.10147002 0.10147002 2.4846673e-05 0 0.097969334 0 -2213.3364 0.48641529 -2213.3372 1 -2213.3364 -2350 0.15715166 0.0134757 0.098556361 0.15715166 0.15715166 0.00021360406 0 0.053823952 0 -2213.337 0.50692209 -2213.3372 1 -2213.3368 -2370 0.013985016 0.0010466751 0.01392274 0.013985016 0.01392274 0 1.3737131e-06 0.040126165 0 -2213.3372 0.50254027 -2213.3374 1 -2213.3372 -2381 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2381 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 -2382 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2200 0.78962723 0.12395059 0.78962723 0.43422796 0.78962723 0 0.075639438 0.39393985 0 -2213.2067 0.5 -2213.2622 1 -2213.2824 -2220 0.42699729 0.048413867 0.42699729 0.28227327 0.42699729 0 0.060362452 0.37609934 0 -2213.2296 0.47286966 -2213.2702 1 -2213.29 -2240 0.30092232 0.061158284 0.30092232 0.15741477 0.20286888 0.0047606497 0.0080962802 0.23972553 0 -2213.3312 0.4005554 -2213.3264 1 -2213.3345 -2260 0.18082514 0.027556477 0.18082514 0.11838561 0.13933749 0.0014683301 0.0025378843 0.12746735 0 -2213.3356 0.37726386 -2213.3342 1 -2213.3367 -2280 0.047587045 0.0053473625 0.047587045 0.031970338 0.051481132 0.000922787 0.0012378471 0.091266133 0 -2213.3369 0.37453139 -2213.3359 1 -2213.3372 -2300 0.090931713 0.012291578 0.090931713 0.067041821 0.066694248 0.00021944252 0.00038691555 0.05536835 0 -2213.3371 0.40752907 -2213.3369 1 -2213.3373 -2320 0.013641176 0.00096989974 0.011469211 0.0096207823 0.021755498 0.00029935198 0.00034449292 0.052985784 0 -2213.3373 0.40996836 -2213.337 1 -2213.3374 -2340 0.041727917 0.0025196678 0.025892053 0.036045299 0.041678801 0.00015072042 0.00014657442 0.039308063 0 -2213.3374 0.462431 -2213.3372 1 -2213.3374 -2342 0.0092440897 0.00062422566 0.0056297005 0.0064942738 0.014739044 0.00013467903 0.00013883004 0.038703152 0 -2213.3374 0.46179222 -2213.3372 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2342 0.014739044 0.001007283 0.0056297005 0.0064942738 0.014739044 0.00013467903 0.00013883004 0.038703152 0 -2213.3374 0.46179222 -2213.3372 1 -2213.3374 -2362 0.013654218 0.00092007354 0.0032097956 0.0026707426 0.013654218 0.00014285361 0.00014690665 0.040153005 0 -2213.3374 0.46429257 -2213.3372 1 -2213.3374 -2382 0.032755761 0.0022028102 0.0027003381 0.0038749688 0.032755761 0.00046122904 0.0004616312 0.077443235 0 -2213.3374 0.49342054 -2213.3369 1 -2213.3374 -2402 0.092273462 0.005790858 0.0043483956 0.0068686827 0.092273462 0.00098601151 0.00098581044 0.10927469 0 -2213.3374 0.49723221 -2213.3364 1 -2213.3374 -2422 0.039485764 0.0024426582 0.00047336707 0.00033327554 0.039485764 0.0013043041 0.0013044155 0.13327318 0 -2213.3374 0.49821892 -2213.3361 1 -2213.3374 -2442 0.16206128 0.014155565 6.6714708e-05 0.00010648362 0.16206128 0.0066565945 0.0066565943 0.29171368 0 -2213.3374 0.50001032 -2213.3307 1 -2213.3374 -2462 0.30126638 0.022685423 1.3063736e-05 1.2283327e-05 0.30126638 0.014597642 0.014597642 0.34141455 0 -2213.3374 0.50000325 -2213.3228 1 -2213.3374 -2482 0.074672484 0.0054930323 5.642709e-06 6.2396215e-06 0.074672484 0.0014852479 0.0014852479 0.13649876 0 -2213.3374 0.50000733 -2213.3359 1 -2213.3374 -2502 0.055543928 0.0051532283 2.4964323e-06 1.8424877e-06 0.055543928 0.0017770117 0.0017770117 0.15160171 0 -2213.3374 0.50000481 -2213.3356 1 -2213.3374 -2522 0.050566142 0.0044586642 1.494238e-06 1.3572158e-06 0.050566142 0.0020017073 0.0020017073 0.16485214 0 -2213.3374 0.50000367 -2213.3354 1 -2213.3374 -2542 0.077041518 0.0065143444 7.1898186e-07 5.0104489e-07 0.077041518 0.0043207225 0.0043207225 0.2407559 0 -2213.3374 0.50000082 -2213.3331 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 0.78962723 0.12395059 0.78962723 0.66370575 0.78962723 0 0.063654217 1.0138331 0 -2213.2067 0.5 -2213.3227 1 -2213.2704 -2270 0.42146397 0.047130863 0.42146397 0.3315202 0.42146397 0 0.050497329 0.97616788 0 -2213.2301 0.49643056 -2213.3286 1 -2213.2806 -2290 0.27170736 0.022602306 0.21214246 0.27170736 0.21214246 0 0.0049810749 0.302915 0 -2213.3259 0.40318222 -2213.335 1 -2213.3309 -2310 0.40322276 0.029512498 0.116987 0.40322276 0.40322276 0.00023656325 0 0.17382269 0 -2213.3337 0.47775287 -2213.3364 1 -2213.3335 -2330 0.066038283 0.0053503765 0.059336875 0.066038283 0.059336875 0 0.0014017085 0.16066688 0 -2213.3346 0.47759575 -2213.3371 1 -2213.336 -2350 0.19782464 0.012831527 0.021026594 0.19782464 0.19782464 0.0003973387 0 0.050376313 0 -2213.3371 0.44141336 -2213.3372 1 -2213.3367 -2370 0.017160852 0.0013550875 0.017160852 0.014203774 0.017160852 0 0.00012019307 0.046562494 0 -2213.3372 0.45289313 -2213.3374 1 -2213.3373 -2390 0.056884244 0.0037559063 0.0057770624 0.056884244 0.056884244 3.4359166e-05 0 0.013847255 0 -2213.3374 0.48763121 -2213.3374 1 -2213.3373 -2398 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2398 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 -2399 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2300 0.78962723 0.12395059 0.78962723 0.43811246 0.78962723 0 0.082102553 0.84917616 0 -2213.2067 0.5 -2213.3112 1 -2213.2888 -2320 0.42687773 0.048386962 0.42687773 0.33157167 0.42687773 0 0.067398141 0.81640987 0 -2213.2297 0.49367315 -2213.3172 1 -2213.2971 -2340 0.30716877 0.061538946 0.30716877 0.20496719 0.20496719 0.0002764725 0 0.18374688 0 -2213.3312 0.2985701 -2213.3324 1 -2213.3309 -2360 0.23150681 0.022111987 0.12862024 0.23150681 0.12862024 0 0.00021765584 0.085193151 0 -2213.336 0.44869952 -2213.3368 1 -2213.3362 -2380 0.074874805 0.0063995738 0.035079579 0.074874805 0.035079579 0 0.00039915807 0.065233283 0 -2213.3368 0.4550178 -2213.3372 1 -2213.3372 -2400 0.029105186 0.0025620594 0.02504893 0.029105186 0.02504893 0 0.00038811913 0.059416202 0 -2213.3369 0.45323597 -2213.3373 1 -2213.3373 -2420 0.015330633 0.00090361135 0.015330633 0.010043107 0.015330633 0 0.00016395258 0.036597838 0 -2213.3372 0.4389449 -2213.3373 1 -2213.3374 -2438 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2438 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 -2439 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2250 0.55887844 0.0743324 0.43422796 0.55887844 0.43422796 0 0.011949571 0.2674177 0 -2213.2824 0.5 -2213.2972 1 -2213.2943 -2270 0.28463107 0.027263544 0.28161513 0.28463107 0.28161513 0 0.013887263 0.2541914 0 -2213.2901 0.48917112 -2213.303 1 -2213.3039 -2290 0.19195066 0.016639947 0.10886387 0.19195066 0.1228002 8.1795557e-05 0.00085255008 0.09026587 0 -2213.3332 0.27207805 -2213.3331 1 -2213.334 -2310 0.27365393 0.022721848 0.063538125 0.27365393 0.27365393 0.00053103634 0 0.06489306 0 -2213.3362 0.48347186 -2213.3359 1 -2213.3357 -2330 0.093763215 0.0083710181 0.031399598 0.093763215 0.031399598 0 0.00019896922 0.046762042 0 -2213.3367 0.52612754 -2213.3367 1 -2213.3369 -2350 0.023650756 0.0017825772 0.022637601 0.019195038 0.022637601 0 0.00019832396 0.034656551 0 -2213.337 0.55930475 -2213.337 1 -2213.3372 -2370 0.020381112 0.001645466 0.017648041 0.020381112 0.017648041 0 0.00011883347 0.024171556 0 -2213.3371 0.57164464 -2213.3372 1 -2213.3372 -2389 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2389 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 -2390 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2300 0.67470312 0.070623003 0.43422796 0.67470312 0.67470312 0.029404564 0 0.84966884 0 -2213.2824 0.5 -2213.3262 1 -2213.253 -2320 0.32590336 0.031833549 0.2802003 0.32590336 0.32590336 0.024529938 0 0.81826269 0 -2213.2902 0.5022735 -2213.3296 1 -2213.2656 -2340 0.34035411 0.064320752 0.14788613 0.34035411 0.34035411 0.0023289733 0 0.17263748 0 -2213.3342 0.62087952 -2213.3357 1 -2213.3318 -2360 0.069517096 0.0068954242 0.061933826 0.069517096 0.069517096 0.00048849696 0 0.15714632 0 -2213.3353 0.61773027 -2213.3368 1 -2213.3348 -2380 0.055659214 0.0054836428 0.033710147 0.055659214 0.055659214 0.00011134925 0 0.050014034 0 -2213.3372 0.38625306 -2213.3373 1 -2213.3371 -2400 0.0143416 0.0011050955 0.012273505 0.0143416 0.0143416 4.4986167e-05 0 0.03868506 0 -2213.3373 0.45783571 -2213.3374 1 -2213.3372 -2409 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2409 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 -2410 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 0.66136021 0.16266281 0.43422796 0.66136021 0.66136021 0.069520543 0 0.95330677 0 -2213.2824 0.5 -2213.3217 1 -2213.2129 -2370 0.40292145 0.046416672 0.28222966 0.40292145 0.40292145 0.060771487 0 0.91870301 0 -2213.29 0.50431734 -2213.3252 1 -2213.2292 -2390 0.5031804 0.14209652 0.42132278 0.5031804 0.5031804 0.0027065061 0 0.12124106 0 -2213.3305 0.58050924 -2213.3334 1 -2213.3278 -2410 0.055620167 0.0048536738 0.055620167 0.052701396 0.055620167 0 2.2802833e-06 0.094425175 0 -2213.3363 0.59997435 -2213.3367 1 -2213.3363 -2430 0.09482908 0.0066206809 0.059679744 0.09482908 0.09482908 0.00015556496 0 0.040256592 0 -2213.3373 0.54308468 -2213.3373 1 -2213.3371 -2450 0.016366448 0.0015832477 0.010182872 0.016366448 0.016366448 7.5041929e-05 0 0.037702072 0 -2213.3373 0.53739648 -2213.3373 1 -2213.3373 -2460 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2460 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 -2461 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2300 0.57305276 0.0743324 0.55887844 0.57305276 0.55887844 0 0.026682448 0.22258422 0 -2213.2943 0.5 -2213.317 1 -2213.321 -2320 0.28256152 0.026396308 0.28256152 0.22267819 0.28256152 0 0.023516147 0.20627104 0 -2213.3042 0.46539793 -2213.3207 1 -2213.3277 -2340 0.26921334 0.02202959 0.18906014 0.26921334 0.18320436 0.00073097604 0.0050915373 0.13084067 0 -2213.3293 0.23785845 -2213.3286 1 -2213.3336 -2360 0.16380903 0.011807848 0.10813129 0.16380903 0.10813129 0 0.001519676 0.091237148 0 -2213.3345 0.4676253 -2213.3346 1 -2213.336 -2380 0.085314359 0.0061488959 0.062764998 0.085314359 0.062764998 0 0.00099834922 0.062610733 0 -2213.3358 0.53391839 -2213.3362 1 -2213.3368 -2400 0.025826355 0.0018251135 0.025826355 0.015548607 0.025826355 0 0.00036090082 0.026754145 0 -2213.3368 0.49129177 -2213.3371 1 -2213.3372 -2420 0.058470953 0.0032572242 0.034335747 0.058470953 0.023645402 2.6935518e-05 1.5456722e-05 0.016360894 0 -2213.3373 0.32295948 -2213.3373 1 -2213.3373 -2425 0.009962283 0.00074679257 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2425 0.009861575 0.00092788706 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 -2426 0.009861575 0.00092788706 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 0.55887844 0.0743324 0.55887844 0.41399065 0.41399065 0.0059318117 0 0.55863853 0 -2213.2943 0.5 -2213.3187 1 -2213.2884 -2370 0.28433072 0.02711216 0.28433072 0.27641572 0.27641572 0.0093134301 0 0.53698004 0 -2213.304 0.50137513 -2213.3226 1 -2213.2947 -2390 0.17324299 0.01793561 0.17324299 0.13257109 0.13257109 0.0010740017 0 0.16374105 0 -2213.334 0.5563495 -2213.3358 1 -2213.3329 -2410 0.23781334 0.019793347 0.23781334 0.12402082 0.23781334 0 0.00021606097 0.090901502 0 -2213.3359 0.52107925 -2213.3369 1 -2213.3361 -2430 0.0405872 0.0034916887 0.0405872 0.038232095 0.038232095 0.00032532665 0 0.08367023 0 -2213.3368 0.52024177 -2213.3372 1 -2213.3365 -2450 0.1151682 0.0084816015 0.1151682 0.051435287 0.1151682 0 0.00011386566 0.025972724 0 -2213.3371 0.54632707 -2213.3373 1 -2213.3373 -2470 0.011182399 0.001279962 0.0097616122 0.011182399 0.011182399 2.7499853e-05 0 0.023758658 0 -2213.3373 0.5366679 -2213.3374 1 -2213.3373 -2478 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2478 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 -2479 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2400 0.55887844 0.0743324 0.55887844 0.40504925 0.40504925 0.027763302 0 0.65876559 0 -2213.2943 0.5 -2213.3173 1 -2213.2666 -2420 0.30396916 0.031200469 0.28457089 0.30396916 0.30396916 0.031009932 0 0.6338752 0 -2213.304 0.5039751 -2213.3205 1 -2213.273 -2440 0.19012055 0.016116261 0.18586162 0.19012055 0.19012055 0.0021970547 0 0.18690605 0 -2213.334 0.64404902 -2213.3351 1 -2213.3318 -2460 0.26055425 0.019028631 0.22794625 0.26055425 0.26055425 0.0011346047 0 0.10671456 0 -2213.3359 0.52440023 -2213.3368 1 -2213.3348 -2480 0.053344204 0.004239323 0.03980001 0.053344204 0.053344204 0.00084810685 0 0.098002873 0 -2213.3368 0.53173368 -2213.3371 1 -2213.336 -2500 0.11418945 0.007575428 0.087636843 0.11418945 0.11418945 0.00014967006 0 0.031500692 0 -2213.3372 0.61140794 -2213.3373 1 -2213.3371 -2520 0.012742527 0.0010003975 0.0094853599 0.012742527 0.012742527 6.9454258e-05 0 0.028842194 0 -2213.3373 0.60940196 -2213.3374 1 -2213.3373 -2533 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2533 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 -2534 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2350 0.57305276 0.0519309 0.57305276 0.48125553 0.48125553 0.014059942 0 0.15593909 0 -2213.321 0.5 -2213.3226 1 -2213.307 -2370 0.30182388 0.043432851 0.22184144 0.30182388 0.30182388 0.011831883 0 0.13451708 0 -2213.3277 0.541185 -2213.3258 1 -2213.3159 -2390 0.28101187 0.025599118 0.28101187 0.15553367 0.15553367 0.0011434021 0 0.080338814 0 -2213.3336 0.5955244 -2213.3334 1 -2213.3325 -2410 0.10450522 0.0085818803 0.10450522 0.067002849 0.077503018 0.00084322452 0.00010450074 0.060005816 0 -2213.3357 0.65379473 -2213.3349 1 -2213.335 -2430 0.092542311 0.0063388525 0.092542311 0.037894342 0.037894342 0.00016925979 0 0.030504524 0 -2213.3368 0.53789327 -2213.3366 1 -2213.3366 -2450 0.024953766 0.0021646503 0.020156312 0.024953766 0.024953766 0.00017682943 0 0.020712854 0 -2213.3371 0.48495009 -2213.337 1 -2213.3369 -2470 0.020273518 0.0012394555 0.020273518 0.0091698032 0.011960664 3.2841616e-05 1.6576395e-05 0.011311279 0 -2213.3373 0.728968 -2213.3373 1 -2213.3373 -2483 0.0098050149 0.00057320873 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2483 0.0087763577 0.00065689053 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 -2484 0.0087763577 0.00065689053 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2400 0.57305276 0.049796144 0.57305276 0.32732598 0.32732598 0.023157763 0 0.38682421 0 -2213.321 0.5 -2213.3232 1 -2213.2979 -2420 0.23721142 0.026665164 0.22354618 0.23721142 0.23721142 0.02545329 0 0.37091302 0 -2213.3277 0.51035897 -2213.3259 1 -2213.3023 -2440 0.27395204 0.020681314 0.27395204 0.16773288 0.16773288 0.0074420869 0 0.21061002 0 -2213.3336 0.65051609 -2213.3319 1 -2213.3262 -2460 0.13532435 0.0098749427 0.13532435 0.10119156 0.10119156 0.0029185312 0 0.12928462 0 -2213.3361 0.62052549 -2213.3356 1 -2213.3332 -2480 0.073559443 0.0054508098 0.073559443 0.067115254 0.067115254 0.00182314 0 0.10003352 0 -2213.3368 0.62404715 -2213.3363 1 -2213.335 -2500 0.031154591 0.002179409 0.015396303 0.031154591 0.031154591 0.00062125853 0 0.058263623 0 -2213.3372 0.62803805 -2213.337 1 -2213.3366 -2520 0.014916235 0.0011122874 0.014916235 0.014283273 0.014283273 6.8749606e-05 0 0.01986898 0 -2213.3374 0.62646041 -2213.3373 1 -2213.3373 -2531 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2531 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 -2532 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2450 0.57305276 0.049796144 0.57305276 0.25484031 0.57305276 0 0.0036761102 0.25733499 0 -2213.321 0.5 -2213.3302 1 -2213.3247 -2470 0.22544337 0.021886662 0.22544337 0.13576336 0.13576336 0.0012369062 0 0.2453994 0 -2213.3278 0.49862021 -2213.3323 1 -2213.3265 -2490 0.2284023 0.01818551 0.2284023 0.087355125 0.087355125 8.9326552e-05 0 0.14282457 0 -2213.3339 0.50897611 -2213.3356 1 -2213.3338 -2510 0.085307117 0.0070971893 0.085307117 0.055158383 0.055158383 0.0006316472 0 0.11583931 0 -2213.3357 0.51500165 -2213.3364 1 -2213.3351 -2530 0.048422985 0.0036043198 0.048422985 0.031606186 0.031606186 0.00022477917 0 0.069124762 0 -2213.3368 0.53279916 -2213.337 1 -2213.3366 -2550 0.086519278 0.0056102769 0.086519278 0.020235325 0.086519278 0 3.1557603e-05 0.036591807 0 -2213.3371 0.53562507 -2213.3373 1 -2213.3372 -2562 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2562 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 -2563 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2400 1.0544936 0.22790913 0.48125553 0.49868168 1.056036 0.53554289 0.52790087 1.7287725 0 -2213.307 0.5 -2212.7714 1 -2213.2993 -2420 0.34492304 0.061134409 0.30102127 0.26271222 0.35007445 0.51757184 0.50735426 1.7273039 0 -2213.3159 0.49748376 -2212.7984 1 -2213.3057 -2440 0.25741155 0.028310478 0.15891789 0.2251257 0.25724837 0.51345259 0.50985851 1.7432347 0 -2213.3326 0.49732246 -2212.8192 1 -2213.329 -2460 0.14206254 0.021042937 0.079129728 0.14206254 0.13605038 0.51140272 0.50979893 1.737584 0 -2213.336 0.5056188 -2212.8246 1 -2213.3344 -2480 0.084716818 0.0076427802 0.033053616 0.084716818 0.066749425 0.51079422 0.50979495 1.7375556 0 -2213.3368 0.50040985 -2212.826 1 -2213.3358 -2500 0.026715633 0.0018290893 0.016752477 0.026715633 0.024395581 0.51035153 0.5100175 1.7401315 0 -2213.3372 0.50031715 -2212.8268 1 -2213.3368 -2520 0.015693333 0.00089577466 0.0061923968 0.015693333 0.011927661 0.51013562 0.51009195 1.7408928 0 -2213.3374 0.50005207 -2212.8272 1 -2213.3373 -2523 0.0091288534 0.00087392054 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2523 0.0091288534 0.00096056576 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 -2524 0.0091288534 0.00096056576 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2450 0.7044496 0.083646452 0.48125553 0.7044496 0.7044496 0.025538986 0 0.38149293 0 -2213.307 0.5 -2213.3114 1 -2213.2814 -2470 0.30200029 0.043447047 0.30200029 0.29441738 0.29441738 0.023039434 0 0.36274518 0 -2213.3158 0.5100753 -2213.3165 1 -2213.2928 -2490 0.15517457 0.022074908 0.15147802 0.15517457 0.12834224 0.00072894079 0.00045844596 0.14041087 0 -2213.3328 0.76147016 -2213.3321 1 -2213.3326 -2510 0.12618773 0.013159892 0.069377571 0.12618773 0.10560022 0.0018406197 7.3531667e-05 0.1075114 0 -2213.3364 0.65486763 -2213.3345 1 -2213.3346 -2530 0.062413872 0.0048849557 0.032016902 0.051293007 0.051293007 0.0012597768 0 0.089437885 0 -2213.3368 0.58492174 -2213.3357 1 -2213.3356 -2550 0.034083943 0.0028282119 0.017411892 0.034083943 0.034083943 0.0005053307 0 0.055739301 0 -2213.3372 0.42588666 -2213.337 1 -2213.3367 -2570 0.046005787 0.0034161693 0.017248576 0.046005787 0.046005787 0.00017955719 0 0.027067962 0 -2213.3373 0.57066481 -2213.3373 1 -2213.3371 -2590 0.018542512 0.0014321807 0.0088959371 0.018542512 0.018542512 0.00013371772 0 0.024673382 0 -2213.3373 0.57863718 -2213.3373 1 -2213.3372 -2610 0.016823088 0.0012333763 0.0064118752 0.016823088 0.016823088 1.5862915e-05 0 0.0075598007 0 -2213.3374 0.73470627 -2213.3374 1 -2213.3374 -2612 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2612 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 -2613 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2500 0.48125553 0.060149609 0.48125553 0.4765729 0.48125553 0 0.0083935796 0.26016358 0 -2213.307 0.5 -2213.3254 1 -2213.3154 -2520 0.30412923 0.04364589 0.30412923 0.26693128 0.30412923 0 0.0075334758 0.23757544 0 -2213.3156 0.49232035 -2213.3289 1 -2213.3232 -2540 0.19239877 0.021348572 0.16559569 0.19239877 0.16559569 0 0.00096112526 0.11223647 0 -2213.3325 0.45571261 -2213.3358 1 -2213.3335 -2560 0.13715654 0.011080508 0.090211216 0.13715654 0.090211216 0 0.00013631555 0.054067081 0 -2213.3364 0.3678698 -2213.3368 1 -2213.3366 -2580 0.028127422 0.0023839314 0.028127422 0.025190935 0.028127422 0 0.00018912454 0.040508514 0 -2213.3369 0.3574579 -2213.3371 1 -2213.3371 -2600 0.017097422 0.0019619916 0.017097422 0.016619831 0.017097422 0 3.4216979e-05 0.017667622 0 -2213.3373 0.55632454 -2213.3374 1 -2213.3373 -2613 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2613 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 -2614 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2550 0.52523776 0.092707656 0.48125553 0.52523776 0.52523776 0.039643154 0 0.43794877 0 -2213.307 0.5 -2213.3069 1 -2213.2673 -2570 0.31340014 0.043653537 0.30415734 0.31340014 0.31340014 0.039087217 0 0.41871729 0 -2213.3156 0.5121894 -2213.3113 1 -2213.2765 -2590 0.23703526 0.018809628 0.16612222 0.23703526 0.18428957 0.0022599812 0.0012443107 0.15606154 0 -2213.3329 0.76232401 -2213.3306 1 -2213.3318 -2610 0.37616312 0.027015425 0.13325988 0.37616312 0.37616312 0.0025476428 0 0.086047866 0 -2213.3365 0.52243458 -2213.3355 1 -2213.334 -2630 0.062214416 0.0049644498 0.036329328 0.062214416 0.062214416 0.00085869102 0 0.074071429 0 -2213.337 0.507404 -2213.3367 1 -2213.3361 -2650 0.061912377 0.0043811622 0.021566862 0.061912377 0.061912377 0.00035159981 0 0.037332756 0 -2213.3373 0.54601932 -2213.3372 1 -2213.3369 -2670 0.044819099 0.0031211064 0.013504182 0.044819099 0.044819099 0.00020029478 0 0.026756592 0 -2213.3373 0.59266648 -2213.3373 1 -2213.3371 -2690 0.023338191 0.0016955646 0.0072330728 0.023338191 0.023338191 8.9144901e-05 0 0.018133262 0 -2213.3374 0.65700233 -2213.3373 1 -2213.3373 -2702 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2702 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 -2703 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2600 0.77158342 0.10052891 0.48125553 0.77158342 0.77158342 0.0097956683 0 0.29509574 0 -2213.307 0.5 -2213.3201 1 -2213.2972 -2620 0.34658893 0.043509323 0.30268581 0.34658893 0.34658893 0.0020753082 0 0.27050231 0 -2213.3158 0.50487936 -2213.3259 1 -2213.3137 -2640 0.29803151 0.026463385 0.16272016 0.29803151 0.29803151 0.0013732829 0 0.13501274 0 -2213.3324 0.55912609 -2213.3339 1 -2213.331 -2660 0.12184371 0.0097182623 0.068306084 0.12184371 0.12184371 0.00081635122 0 0.10466218 0 -2213.335 0.55729887 -2213.3355 1 -2213.3342 -2680 0.064170447 0.0049207961 0.034674167 0.064170447 0.064170447 0.00027078074 0 0.062109111 0 -2213.3366 0.56118795 -2213.3367 1 -2213.3363 -2700 0.11680386 0.0067608128 0.026266765 0.11680386 0.11680386 0.0002396595 0 0.033027051 0 -2213.3372 0.54078465 -2213.3372 1 -2213.3369 -2720 0.019720108 0.0014146196 0.0087654799 0.019720108 0.019720108 2.028145e-05 0 0.017122338 0 -2213.3373 0.54558832 -2213.3373 1 -2213.3373 -2728 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2728 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 -2729 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2500 0.7044496 0.10602676 0.7044496 0.7044111 0.7044111 0.062931578 0 0.43404643 0 -2213.2814 0.5 -2213.2701 1 -2213.2185 -2520 0.42919519 0.035896181 0.29366695 0.42919519 0.42919519 0.056297597 0 0.41494842 0 -2213.2928 0.5201166 -2213.278 1 -2213.2365 -2540 0.20017121 0.025644087 0.20017121 0.1761177 0.15544533 0.0049557425 0.00042024355 0.16439327 0 -2213.3325 0.82951105 -2213.3275 1 -2213.328 -2560 0.13975755 0.010610871 0.07452932 0.10082798 0.10431787 0.0044371108 0.00087551173 0.15201063 0 -2213.3338 0.80818169 -2213.3294 1 -2213.3303 -2580 0.053995247 0.0057621026 0.053995247 0.040396434 0.053165615 0.00089783312 0.00052935722 0.10495055 0 -2213.3369 0.42376765 -2213.336 1 -2213.3366 -2600 0.085291175 0.0060488596 0.085291175 0.029839054 0.033503518 5.3059585e-05 4.039641e-05 0.048724579 0 -2213.3372 0.38007693 -2213.3371 1 -2213.3372 -2620 0.064613393 0.0049917989 0.064613393 0.021611079 0.023437689 1.0827406e-05 8.7565027e-06 0.033974745 0 -2213.3373 0.37008177 -2213.3373 1 -2213.3373 -2640 0.019176897 0.0014254111 0.019176897 0.0095317629 0.0095317629 2.256701e-05 0 0.021863213 0 -2213.3374 0.3600265 -2213.3373 1 -2213.3373 -2643 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2643 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 -2644 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2550 0.7044496 0.083646452 0.7044496 0.34506427 0.34506427 0.015190994 0 0.098710624 0 -2213.2814 0.5 -2213.2772 1 -2213.2662 -2570 0.29859163 0.031602237 0.29521381 0.29859163 0.29859163 0.020450196 0 0.08946732 0 -2213.2928 0.62260278 -2213.281 1 -2213.2724 -2590 0.17521303 0.023808276 0.17521303 0.10876258 0.15112024 0.0059492412 0.0044005827 0.11688236 0 -2213.3323 0.58357485 -2213.3263 1 -2213.3307 -2610 0.11143887 0.0094138218 0.074680385 0.084199662 0.1098645 0.0052671731 0.0036125663 0.10529124 0 -2213.3335 0.59103633 -2213.3283 1 -2213.3319 -2630 0.046324961 0.0041174228 0.046324961 0.03758414 0.042159057 0.00044300493 0.00027257429 0.027903838 0 -2213.3369 0.60162983 -2213.3365 1 -2213.3367 -2650 0.026962934 0.0023366672 0.026962934 0.012501882 0.020037376 3.2812191e-05 1.8078157e-05 0.0092678869 0 -2213.3373 0.57201675 -2213.3373 1 -2213.3373 -2666 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2666 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 -2667 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2600 0.7044496 0.083646452 0.7044496 0.43046803 0.43046803 0.014593334 0 0.094306736 0 -2213.2814 0.5 -2213.2775 1 -2213.2668 -2620 0.30754592 0.032180354 0.29614149 0.30754592 0.30754592 0.019139643 0 0.084827887 0 -2213.2928 0.62888849 -2213.2817 1 -2213.2737 -2640 0.15345226 0.022189565 0.15345226 0.14185644 0.15102691 0.0059384842 0.0042439096 0.11484374 0 -2213.3322 0.57910108 -2213.3263 1 -2213.3306 -2660 0.23517485 0.02161904 0.2349831 0.23517485 0.1961919 0.00071652093 0.00037191961 0.044552778 0 -2213.3355 0.58992678 -2213.3348 1 -2213.3352 -2680 0.029431603 0.0027263525 0.024744959 0.027195576 0.030584434 0.00021387126 0.00011402529 0.020023858 0 -2213.3371 0.54679712 -2213.3369 1 -2213.337 -2700 0.077002792 0.0047009849 0.043205858 0.077002792 0.077002792 5.8464004e-05 0 0.011505374 0 -2213.3373 0.48768811 -2213.3373 1 -2213.3373 -2709 0.0088278596 0.0014311347 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2709 0.009436801 0.0013102387 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 -2710 0.009436801 0.0013102387 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2550 0.7044111 0.10602676 0.7044111 0.532617 0.7044111 0 0.081507939 0.45756506 0 -2213.2185 0.5 -2213.2849 1 -2213.3 -2570 0.43033741 0.036443137 0.43033741 0.30516433 0.43033741 0 0.073428456 0.43389739 0 -2213.2362 0.4771958 -2213.2908 1 -2213.3096 -2590 0.31755366 0.048888434 0.31755366 0.30047318 0.26686801 0.0082816524 0.0065291542 0.26379057 0 -2213.3308 0.45163476 -2213.3225 1 -2213.3291 -2610 0.11478174 0.011697044 0.096702012 0.065118887 0.10935727 0.0036725642 0.0047087456 0.17430953 0 -2213.3354 0.39908349 -2213.3318 1 -2213.3365 -2630 0.094129849 0.0087695794 0.094129849 0.041675379 0.087783765 0.0016023613 0.0024669628 0.12082476 0 -2213.3363 0.37967206 -2213.3347 1 -2213.3371 -2650 0.074227523 0.0067370498 0.074227523 0.031379908 0.06331403 0.0003306687 0.00067639928 0.062774556 0 -2213.337 0.3784502 -2213.3366 1 -2213.3373 -2670 0.030915585 0.0028364936 0.026768717 0.01257645 0.029264015 0.00019140497 0.00037127124 0.048678138 0 -2213.3372 0.39717712 -2213.337 1 -2213.3373 -2687 0.0069067876 0.00056570791 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2687 0.0075622043 0.00053254784 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 -2688 0.0075622043 0.00053254784 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2600 0.7044111 0.15585058 0.7044111 0.58749259 0.7044111 0 0.078630819 0.44556124 0 -2213.2185 0.5 -2213.2798 1 -2213.2971 -2620 0.43006459 0.047245799 0.43006459 0.25151886 0.43006459 0 0.072050363 0.42525589 0 -2213.2363 0.47672857 -2213.2865 1 -2213.3083 -2640 0.32333516 0.04591783 0.32333516 0.26419511 0.21519524 0.0016232695 0.0054422192 0.2184311 0 -2213.3303 0.36677055 -2213.3287 1 -2213.3341 -2660 0.11968559 0.010354253 0.10089724 0.066032443 0.10856167 0.003737719 0.0055726433 0.20105018 0 -2213.3345 0.3663062 -2213.3308 1 -2213.3364 -2680 0.095032139 0.0095687816 0.095032139 0.083510885 0.084033435 0.00066363923 0.0011944814 0.091659652 0 -2213.3365 0.35415015 -2213.3358 1 -2213.337 -2700 0.03907727 0.0029522862 0.026170237 0.019675079 0.034779233 0.00039386308 0.00070777025 0.070700901 0 -2213.3369 0.36573364 -2213.3365 1 -2213.3372 -2720 0.026722038 0.0020318971 0.020541639 0.026722038 0.023029837 8.6370165e-05 0.00019031489 0.040583762 0 -2213.3372 0.42981346 -2213.3371 1 -2213.3373 -2740 0.010530491 0.00079240987 0.0087258046 0.0058736961 0.011011052 2.5932326e-05 6.5663722e-05 0.026252078 0 -2213.3373 0.49519974 -2213.3373 1 -2213.3374 -2755 0.0094478649 0.00071017811 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2755 0.0099284358 0.0007655499 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 -2756 0.0099284358 0.0007655499 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2650 0.7044111 0.10602676 0.7044111 0.61324345 0.7044111 0 0.048931984 0.43829628 0 -2213.2185 0.5 -2213.2637 1 -2213.2674 -2670 0.43083817 0.044998408 0.43083817 0.38373014 0.43083817 0 0.045842358 0.41879603 0 -2213.2361 0.48527253 -2213.2739 1 -2213.2819 -2690 0.1918574 0.026715676 0.18814028 0.17064884 0.16709423 0.00022457547 0.0030264004 0.14090963 0 -2213.3295 0.15844483 -2213.3293 1 -2213.3323 -2710 0.13757805 0.01257004 0.13647478 0.095478564 0.1255464 0.00091111427 0.0026809173 0.13464561 0 -2213.3332 0.28931447 -2213.3322 1 -2213.3349 -2730 0.10904958 0.010530162 0.10904958 0.06930526 0.099659626 0.00035114185 0.0014035231 0.10490545 0 -2213.335 0.37473333 -2213.3346 1 -2213.336 -2750 0.10335876 0.0091877333 0.10335876 0.06427248 0.090361435 6.6636105e-05 0.00048814225 0.071503729 0 -2213.3364 0.51483112 -2213.3364 1 -2213.3369 -2770 0.029137662 0.0024693223 0.028250164 0.021523542 0.03019006 5.6522457e-05 0.00027981382 0.059075054 0 -2213.3368 0.53495105 -2213.3368 1 -2213.3371 -2788 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2788 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 -2789 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2600 0.55831067 0.066111132 0.532617 0.55831067 0.532617 0 0.012871662 0.18469452 0 -2213.3 0.5 -2213.3177 1 -2213.3129 -2620 0.30464084 0.03009148 0.30464084 0.24209763 0.30464084 0 0.01286061 0.1605311 0 -2213.3097 0.47406884 -2213.3222 1 -2213.3226 -2640 0.23363983 0.020884958 0.18356898 0.23363983 0.18356898 0 0.0010199927 0.07479505 0 -2213.3321 0.47587416 -2213.3332 1 -2213.3331 -2660 0.11562319 0.014942705 0.11562319 0.081653217 0.11562319 0 0.00041261684 0.0335814 0 -2213.3356 0.34331016 -2213.3359 1 -2213.336 -2680 0.06136021 0.0053051729 0.043038338 0.06136021 0.043038338 0 0.00017706458 0.026853051 0 -2213.3363 0.40735242 -2213.3364 1 -2213.3365 -2700 0.10690553 0.0085212671 0.036366449 0.10690553 0.10690553 9.3953579e-05 0 0.013535765 0 -2213.3371 0.32698848 -2213.3371 1 -2213.337 -2720 0.014964738 0.001288961 0.013015613 0.014964738 0.013015613 0 1.84888e-05 0.0082436267 0 -2213.3373 0.39612176 -2213.3373 1 -2213.3373 -2730 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2730 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 -2731 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2650 0.532617 0.066111132 0.532617 0.38269853 0.38269853 0.033357507 0 0.50954975 0 -2213.3 0.5 -2213.3077 1 -2213.2666 -2670 0.30547439 0.03125951 0.30547439 0.30162539 0.30162539 0.036831688 0 0.48853025 0 -2213.3096 0.50786291 -2213.3118 1 -2213.2728 -2690 0.18210902 0.025421875 0.18210902 0.17544592 0.18210902 0 0.0015087055 0.15863119 0 -2213.3309 0.73714699 -2213.3318 1 -2213.3324 -2710 0.11853544 0.011273015 0.11853544 0.07902445 0.098439454 0.0003467065 5.0060284e-05 0.13874119 0 -2213.3338 0.72030463 -2213.3334 1 -2213.3335 -2730 0.059007216 0.0047053145 0.032931375 0.059007216 0.059007216 0.00095927317 0 0.084484349 0 -2213.337 0.47678435 -2213.3367 1 -2213.336 -2750 0.046393942 0.0035374923 0.018703233 0.046393942 0.046393942 0.00017054867 0 0.035166694 0 -2213.3373 0.64747814 -2213.3372 1 -2213.3371 -2770 0.022345567 0.0020653596 0.012099883 0.018414761 0.021075217 7.8448677e-05 9.9709905e-06 0.028129675 0 -2213.3373 0.65643611 -2213.3373 1 -2213.3373 -2789 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2789 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 -2790 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2700 0.532617 0.066111132 0.532617 0.32864514 0.532617 0 0.0094161209 0.34998611 0 -2213.3 0.5 -2213.3206 1 -2213.3094 -2720 0.30542053 0.043166502 0.30542053 0.23719503 0.30542053 0 0.0045300413 0.33066003 0 -2213.3096 0.49617837 -2213.3242 1 -2213.3141 -2740 0.19976123 0.021098527 0.19976123 0.11939296 0.11939296 0.0002820156 0 0.16438539 0 -2213.3321 0.49027248 -2213.3344 1 -2213.3318 -2760 0.076402479 0.0092990954 0.076402479 0.0620955 0.0620955 0.00022500297 0 0.086433112 0 -2213.3361 0.49858216 -2213.3366 1 -2213.3358 -2780 0.035655587 0.0030382823 0.033121888 0.035655587 0.035655587 0.00023721053 0 0.072374344 0 -2213.3366 0.50893156 -2213.3369 1 -2213.3364 -2800 0.024735185 0.0022941711 0.024735185 0.021339974 0.024735185 0 1.635789e-06 0.021238773 0 -2213.3373 0.57353101 -2213.3373 1 -2213.3373 -2820 0.017841319 0.0013292924 0.017841319 0.016466939 0.016466939 1.0251231e-05 0 0.01595949 0 -2213.3373 0.54095253 -2213.3374 1 -2213.3373 -2822 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2822 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 -2823 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2650 0.55831067 0.050844866 0.55831067 0.39279205 0.39279205 0.028968578 0 0.26057464 0 -2213.3129 0.5 -2213.308 1 -2213.2839 -2670 0.27133572 0.02613603 0.24209928 0.27133572 0.27133572 0.033389154 0 0.2459745 0 -2213.3226 0.52757497 -2213.3112 1 -2213.2892 -2690 0.19332014 0.015854212 0.19332014 0.1811727 0.1728725 0.0052792431 0.0030313548 0.16175495 0 -2213.3342 0.65382432 -2213.3289 1 -2213.332 -2710 0.29667269 0.019771547 0.2120192 0.29667269 0.29667269 0.0014064152 0 0.068519551 0 -2213.3361 0.69941306 -2213.3351 1 -2213.3347 -2730 0.062560541 0.0044730017 0.038625874 0.054686706 0.059484615 0.0010424202 0.00016268984 0.061697028 0 -2213.337 0.666365 -2213.336 1 -2213.3361 -2750 0.1635149 0.0096625097 0.10412633 0.1635149 0.1635149 0.00028140074 0 0.03965721 0 -2213.3372 0.47803743 -2213.337 1 -2213.3369 -2770 0.01671742 0.0019161664 0.011343499 0.013166187 0.017459293 7.9973611e-05 1.7211941e-05 0.035019451 0 -2213.3374 0.45177487 -2213.3373 1 -2213.3373 -2783 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2783 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 -2784 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2700 1.0492355 0.121916 0.55831067 1.0492355 1.0492355 0.054282864 0 0.51651137 0 -2213.3129 0.5 -2213.3147 1 -2213.2586 -2720 0.44496561 0.059638628 0.23550007 0.44496561 0.44496561 0.04169416 0 0.4930321 0 -2213.3228 0.51151621 -2213.3219 1 -2213.2811 -2740 0.42968321 0.037715254 0.14310547 0.42968321 0.42968321 0.015138327 0 0.2835197 0 -2213.3331 0.64987768 -2213.33 1 -2213.318 -2760 0.1474811 0.021143028 0.065852948 0.1474811 0.1474811 0.0050312298 0 0.17442263 0 -2213.3359 0.61946981 -2213.3351 1 -2213.3309 -2780 0.11835068 0.013021671 0.045702126 0.11835068 0.11835068 0.0032213589 0 0.14236405 0 -2213.3364 0.62512023 -2213.3359 1 -2213.3332 -2800 0.20854005 0.01679517 0.061225939 0.20854005 0.20854005 0.0013072409 0 0.070866838 0 -2213.3371 0.60021179 -2213.3369 1 -2213.3358 -2820 0.022610659 0.0017765984 0.01207632 0.022610659 0.022610659 0.0002436528 0 0.041021495 0 -2213.3373 0.60505005 -2213.3373 1 -2213.3371 -2840 0.053170586 0.0038150375 0.025148646 0.053170586 0.053170586 4.6048013e-05 0 0.010642207 0 -2213.3374 0.59298013 -2213.3374 1 -2213.3373 -2850 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2850 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 -2851 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2750 0.55831067 0.051981429 0.55831067 0.42342126 0.42342126 0.022974583 0 0.42819215 0 -2213.3129 0.5 -2213.3215 1 -2213.2899 -2770 0.30746782 0.031057224 0.24340281 0.30746782 0.30746782 0.025260262 0 0.40811239 0 -2213.3225 0.50788517 -2213.3254 1 -2213.2973 -2790 0.24529202 0.019401588 0.24529202 0.20623613 0.20623613 0.0036667399 0 0.2087367 0 -2213.3331 0.60928205 -2213.3343 1 -2213.3294 -2810 0.077076336 0.0071972517 0.060979153 0.077076336 0.077076336 0.0023370224 0 0.1639902 0 -2213.3354 0.57648811 -2213.336 1 -2213.333 -2830 0.11149547 0.0084734565 0.11149547 0.083045718 0.083045718 0.00062147902 0 0.092063307 0 -2213.3366 0.55082877 -2213.3369 1 -2213.336 -2850 0.037848083 0.0026610725 0.02746143 0.037848083 0.037848083 0.00062461232 0 0.086400147 0 -2213.3368 0.55174667 -2213.337 1 -2213.3362 -2870 0.036280849 0.0025934642 0.036280849 0.024145082 0.024145082 5.2092295e-05 0 0.027653614 0 -2213.3373 0.5647786 -2213.3373 1 -2213.3373 -2890 0.012826364 0.0010098072 0.012826364 0.012369703 0.012369703 5.2063186e-05 0 0.025323969 0 -2213.3373 0.56297152 -2213.3374 1 -2213.3373 -2899 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2899 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 -2900 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2700 0.54291986 0.068994954 0.39279205 0.54291986 0.39279205 0 0.030718423 0.2459039 0 -2213.2839 0.5 -2213.3063 1 -2213.3146 -2720 0.27206003 0.026803274 0.27206003 0.20011133 0.27206003 0 0.032139019 0.23427331 0 -2213.2893 0.46719355 -2213.3092 1 -2213.3214 -2740 0.15880562 0.015793095 0.14685851 0.12023267 0.14666118 0.0020535556 0.005765845 0.14904378 0 -2213.3316 0.29265957 -2213.3295 1 -2213.3353 -2760 0.11260185 0.0091066619 0.084730375 0.050116183 0.097236222 0.0017464 0.0048458177 0.13329888 0 -2213.3328 0.28666967 -2213.3311 1 -2213.3359 -2780 0.06004577 0.0046546978 0.04637054 0.027143728 0.060957388 0.00010161113 0.00054553835 0.056704005 0 -2213.3367 0.50199065 -2213.3366 1 -2213.3372 -2800 0.027002727 0.0023839217 0.023074643 0.014404956 0.023074643 0 0.00013956821 0.035439466 0 -2213.3372 0.56649093 -2213.3372 1 -2213.3373 -2820 0.026834273 0.0017687418 0.023295632 0.013384299 0.023295632 0 8.7449946e-05 0.025738907 0 -2213.3373 0.57784205 -2213.3373 1 -2213.3373 -2828 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2828 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 -2829 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2750 0.86019456 0.12113504 0.39279205 0.86019456 0.86019456 0.033643564 0 0.77625863 0 -2213.2839 0.5 -2213.3188 1 -2213.2503 -2770 0.42674051 0.085387494 0.27179056 0.42674051 0.42674051 0.018112571 0 0.74623235 0 -2213.2892 0.50285728 -2213.3242 1 -2213.2711 -2790 0.37055761 0.036249987 0.15518768 0.37055761 0.37055761 0.0028261389 0 0.16208042 0 -2213.3341 0.6247716 -2213.3355 1 -2213.3313 -2810 0.090660328 0.0097733315 0.090660328 0.084244196 0.090660328 0 4.9079006e-05 0.14589064 0 -2213.3351 0.62272335 -2213.3367 1 -2213.3352 -2830 0.042062561 0.0030308968 0.036703519 0.042062561 0.042062561 8.9664672e-05 0 0.10667177 0 -2213.3364 0.55016317 -2213.3372 1 -2213.3363 -2850 0.024304047 0.001623582 0.024304047 0.021857737 0.021857737 2.8950371e-05 0 0.063595902 0 -2213.337 0.48137042 -2213.3373 1 -2213.337 -2865 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2865 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 -2866 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2800 0.39279205 0.063675017 0.39279205 0.32996015 0.39279205 0 0.023761025 0.60457862 0 -2213.2839 0.5 -2213.3265 1 -2213.3077 -2820 0.27116102 0.047191402 0.27116102 0.24295912 0.27116102 0 0.023095886 0.58189134 0 -2213.2891 0.49624037 -2213.328 1 -2213.3122 -2840 0.22199767 0.015300691 0.22199767 0.11151913 0.22199767 0 0.0023586115 0.16948357 0 -2213.3325 0.35888994 -2213.3357 1 -2213.3349 -2860 0.06767999 0.0049430933 0.06767999 0.041181619 0.06767999 0 0.0014201372 0.1311147 0 -2213.335 0.39815613 -2213.3367 1 -2213.3364 -2880 0.059517817 0.003825495 0.059517817 0.029610301 0.059517817 0 0.00098625581 0.10699056 0 -2213.3358 0.41732675 -2213.337 1 -2213.3368 -2900 0.045106083 0.003132356 0.045106083 0.013279081 0.045106083 0 0.00012692026 0.034879837 0 -2213.3372 0.47966246 -2213.3374 1 -2213.3373 -2920 0.044062817 0.0029484654 0.044062817 0.010858569 0.044062817 0 8.081439e-05 0.025695283 0 -2213.3373 0.44897889 -2213.3374 1 -2213.3374 -2926 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2926 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 -2927 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2750 0.54291986 0.068994954 0.54291986 0.45259133 0.54291986 0 0.010833933 0.18095027 0 -2213.3146 0.5 -2213.326 1 -2213.3254 -2770 0.19951981 0.02666248 0.19951981 0.16720036 0.19951981 0 0.010400832 0.16912736 0 -2213.3215 0.47980459 -2213.3293 1 -2213.3319 -2790 0.15702042 0.020727279 0.11575388 0.15702042 0.11311206 0.00044686481 0.0012206764 0.083875793 0 -2213.3351 0.21288095 -2213.3346 1 -2213.3358 -2810 0.071013404 0.0051237953 0.050837914 0.031515328 0.057121132 0.00048207587 0.0016592904 0.078694409 0 -2213.3358 0.23008826 -2213.3353 1 -2213.337 -2830 0.15420131 0.010645005 0.15420131 0.037313357 0.15420131 0 0.00039403581 0.050027284 0 -2213.3369 0.5408026 -2213.337 1 -2213.3373 -2850 0.034889331 0.0027415901 0.034889331 0.010870531 0.031200575 7.7469654e-05 0.0001661007 0.044341835 0 -2213.3373 0.55233231 -2213.3372 1 -2213.3374 -2870 0.015552399 0.0014959574 0.01453816 0.0050542888 0.01635983 2.7657608e-05 8.3661646e-05 0.033961854 0 -2213.3373 0.57489104 -2213.3373 1 -2213.3374 -2890 0.043398711 0.0023592634 0.043398711 0.0063040162 0.043398711 0 3.0255908e-05 0.0088457336 0 -2213.3374 0.63672301 -2213.3374 1 -2213.3374 -2893 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2893 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 -2894 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2800 0.54291986 0.097061864 0.54291986 0.49873928 0.49873928 0.023194786 0 0.57168454 0 -2213.3146 0.5 -2213.3309 1 -2213.2914 -2820 0.26281478 0.033693636 0.20001318 0.26281478 0.26281478 0.022369744 0 0.54948123 0 -2213.3214 0.5044534 -2213.3336 1 -2213.2991 -2840 0.11875839 0.022547688 0.11875839 0.11484475 0.11484475 0.0021533988 0 0.18467285 0 -2213.3352 0.6145749 -2213.3365 1 -2213.3331 -2860 0.069636492 0.0086555931 0.049909384 0.069636492 0.069636492 0.0018469568 0 0.16939983 0 -2213.3359 0.60127306 -2213.3368 1 -2213.334 -2880 0.039377581 0.0045151762 0.039377581 0.033137156 0.033137156 0.00019952336 0 0.057226108 0 -2213.3372 0.45869662 -2213.3374 1 -2213.337 -2900 0.056251066 0.0040475955 0.056251066 0.03507046 0.03507046 3.4179897e-05 0 0.031997713 0 -2213.3373 0.56677961 -2213.3374 1 -2213.3373 -2920 0.012329755 0.0012725956 0.011013039 0.012329755 0.012329755 5.1478952e-05 0 0.029454833 0 -2213.3373 0.56138567 -2213.3374 1 -2213.3373 -2930 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2930 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 -2931 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2850 0.66625676 0.084679827 0.54291986 0.66625676 0.66625676 0.011394211 0 0.4850561 0 -2213.3146 0.5 -2213.3314 1 -2213.3032 -2870 0.2944459 0.033347979 0.20215109 0.2944459 0.2944459 0.0090469471 0 0.46444329 0 -2213.3215 0.50281166 -2213.3344 1 -2213.3125 -2890 0.28432366 0.022834799 0.16003387 0.28432366 0.28432366 0.0022757161 0 0.26932488 0 -2213.3318 0.52935134 -2213.3365 1 -2213.3295 -2910 0.11100412 0.011400149 0.089229039 0.11100412 0.11100412 0.00049895944 0 0.16717229 0 -2213.3352 0.51764436 -2213.3371 1 -2213.3347 -2930 0.090173935 0.0068540541 0.048510525 0.090173935 0.090173935 0.0002172017 0 0.095597212 0 -2213.3367 0.51325061 -2213.3373 1 -2213.3365 -2950 0.14907152 0.0091486803 0.056897691 0.14907152 0.14907152 0.0002998715 0 0.054093903 0 -2213.3371 0.51603936 -2213.3373 1 -2213.3368 -2970 0.016028263 0.0012551401 0.012674254 0.016028263 0.016028263 3.0969604e-05 0 0.042893531 0 -2213.3373 0.51474377 -2213.3374 1 -2213.3372 -2982 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2982 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 -2983 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2800 0.45259133 0.047002845 0.45259133 0.43415794 0.43415794 0.026197813 0 0.28860854 0 -2213.3254 0.5 -2213.3216 1 -2213.2993 -2820 0.23606983 0.022620199 0.16966765 0.23606983 0.23606983 0.02724723 0 0.2752327 0 -2213.3318 0.51960269 -2213.3243 1 -2213.3046 -2840 0.14819774 0.022103867 0.14819774 0.12408086 0.11914146 0.0030389751 0.00077955185 0.11977516 0 -2213.336 0.8064027 -2213.333 1 -2213.3337 -2860 0.096167505 0.0091372201 0.031661935 0.067022075 0.072866566 0.0030855288 0.00074623951 0.11213132 0 -2213.337 0.78155975 -2213.3339 1 -2213.3347 -2880 0.11241548 0.0092064929 0.030331404 0.11241548 0.087835559 0.0010406061 0.00019083627 0.080115445 0 -2213.3373 0.56237775 -2213.3362 1 -2213.3364 -2900 0.029955129 0.0024271116 0.0083362015 0.024622841 0.031728395 0.00052448491 7.9797034e-05 0.065955164 0 -2213.3373 0.52289846 -2213.3368 1 -2213.3369 -2920 0.027769467 0.0022056943 0.0070978123 0.027769467 0.027769467 0.00016084132 0 0.043699334 0 -2213.3374 0.45999036 -2213.3372 1 -2213.3372 -2940 0.016666007 0.0011899964 0.0041096402 0.016666007 0.016666007 5.8401495e-05 0 0.027039818 0 -2213.3374 0.42832029 -2213.3373 1 -2213.3373 -2941 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2941 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 -2942 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2850 0.45259133 0.040788906 0.45259133 0.26415627 0.26415627 0.027950855 0 0.4409098 0 -2213.3254 0.5 -2213.3282 1 -2213.2975 -2870 0.2227888 0.023679304 0.17287684 0.2227888 0.2227888 0.030825622 0 0.42425372 0 -2213.3317 0.50890947 -2213.3301 1 -2213.3009 -2890 0.35420698 0.034525718 0.35420698 0.19309558 0.35420698 0 0.0027250131 0.079048936 0 -2213.3335 0.66587673 -2213.3357 1 -2213.3362 -2910 0.063456396 0.00603093 0.063456396 0.033068609 0.040839613 6.4830127e-05 7.8551305e-05 0.048455008 0 -2213.3371 0.69934205 -2213.3371 1 -2213.3372 -2930 0.031594943 0.0026013419 0.031594943 0.016604646 0.020882307 6.0785817e-05 7.5598523e-06 0.033684235 0 -2213.3373 0.63690349 -2213.3373 1 -2213.3373 -2950 0.016539478 0.0013559387 0.016539478 0.0082184523 0.01128978 3.2167517e-05 9.3263079e-06 0.023427339 0 -2213.3374 0.50655199 -2213.3373 1 -2213.3374 -2953 0.0082488505 0.00078903717 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2953 0.0090664144 0.00069363418 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 -2954 0.0090664144 0.00069363418 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2900 0.54581077 0.10934516 0.45259133 0.54581077 0.54581077 0.064900656 0 0.53401704 0 -2213.3254 0.5 -2213.3197 1 -2213.2605 -2920 0.38333667 0.079087225 0.17427535 0.38333667 0.38333667 0.058423741 0 0.51249739 0 -2213.3317 0.51315113 -2213.3234 1 -2213.2733 -2940 0.51286608 0.11077903 0.3821401 0.51286608 0.51286608 0.0045958867 0 0.13896111 0 -2213.333 0.57760078 -2213.3327 1 -2213.3284 -2960 0.061242417 0.009308726 0.049694201 0.05510628 0.058634248 0.0012475048 0.00098517907 0.12087532 0 -2213.3372 0.57814905 -2213.3359 1 -2213.3369 -2980 0.058721764 0.0055111793 0.058721764 0.03742855 0.044055369 2.8175568e-05 4.1240506e-05 0.024306204 0 -2213.3373 0.56853604 -2213.3373 1 -2213.3373 -3000 0.01279791 0.0012665156 0.01272664 0.0088538261 0.012498234 3.6077279e-05 3.0156327e-05 0.021583091 0 -2213.3374 0.56909427 -2213.3373 1 -2213.3374 -3003 0.0097190205 0.00093684076 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3003 0.0093697525 0.00097446606 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 -3004 0.0093697525 0.00097446606 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2850 1.1026577 0.24369743 0.43415794 0.81161644 1.1032032 0.5362841 0.53315046 1.7349439 0 -2213.2993 0.5 -2212.763 1 -2213.2961 -2870 0.37430503 0.07679293 0.23760868 0.34613704 0.37666273 0.51316652 0.51739375 1.7363694 0 -2213.3047 0.50191462 -2212.7915 1 -2213.3089 -2890 0.36185732 0.035518217 0.17125815 0.36185732 0.28875077 0.51100769 0.51168764 1.7419165 0 -2213.3267 0.50613537 -2212.8157 1 -2213.3274 -2910 0.19182242 0.019930377 0.088977982 0.19182242 0.16529985 0.51048157 0.51085588 1.7363076 0 -2213.3335 0.4950843 -2212.823 1 -2213.3339 -2930 0.11073483 0.008517365 0.058648885 0.11073483 0.086895347 0.51011171 0.51056179 1.739029 0 -2213.3351 0.49881991 -2212.825 1 -2213.3356 -2950 0.030808282 0.0028698741 0.030125301 0.026666351 0.030966324 0.51012156 0.51031225 1.7398443 0 -2213.3366 0.49971182 -2212.8265 1 -2213.3368 -2970 0.021899385 0.0015084415 0.010957447 0.021899385 0.017323876 0.51011197 0.51012797 1.7412881 0 -2213.3373 0.49971692 -2212.8272 1 -2213.3373 -2981 0.009721742 0.00082417582 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2981 0.0098892303 0.0009400532 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 -2982 0.0098892303 0.0009400532 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2900 0.43415794 0.047002845 0.43415794 0.3316321 0.43415794 0 0.0086876356 0.5202572 0 -2213.2993 0.5 -2213.3262 1 -2213.3079 -2920 0.23577589 0.030339011 0.23577589 0.22890537 0.23577589 0 0.0079598819 0.50071429 0 -2213.3045 0.49820136 -2213.3283 1 -2213.3125 -2940 0.15525974 0.014106951 0.15525974 0.090625407 0.15525974 0 0.00064768022 0.15087275 0 -2213.3341 0.42884682 -2213.3363 1 -2213.3348 -2960 0.21251119 0.017234787 0.21251119 0.066324902 0.21251119 0 0.00080128792 0.08485813 0 -2213.3358 0.49275947 -2213.337 1 -2213.3366 -2980 0.07142345 0.0051794383 0.07142345 0.026486232 0.07142345 0 0.00018358173 0.066334535 0 -2213.3368 0.48104494 -2213.3372 1 -2213.337 -3000 0.020443609 0.0014103547 0.020443609 0.016973874 0.020443609 0 7.9040443e-05 0.052707704 0 -2213.3371 0.47823515 -2213.3373 1 -2213.3371 -3020 0.018473719 0.0014129668 0.018473719 0.013310605 0.018473719 0 4.8778694e-05 0.041195153 0 -2213.3372 0.47649958 -2213.3373 1 -2213.3372 -3039 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3039 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 -3040 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -2950 0.61279845 0.06190968 0.43415794 0.61279845 0.61279845 0.0013198843 0 0.54064434 0 -2213.2993 0.5 -2213.3243 1 -2213.2979 -2970 0.27221045 0.044709453 0.23709107 0.27221045 0.23709107 0 0.0025446537 0.51902326 0 -2213.3046 0.49993294 -2213.3275 1 -2213.3072 -2990 0.31852004 0.058486403 0.20152054 0.31852004 0.31852004 0.0025079263 0 0.12725092 0 -2213.3348 0.50470957 -2213.3356 1 -2213.3322 -3010 0.1046446 0.010023744 0.075290236 0.1046446 0.1046446 0.0005425299 0 0.11264811 0 -2213.3359 0.52649244 -2213.3367 1 -2213.3354 -3030 0.049833698 0.003889798 0.042122156 0.049833698 0.042122156 0 1.8425628e-05 0.089645287 0 -2213.3365 0.52578423 -2213.3371 1 -2213.3365 -3050 0.051663933 0.0038091955 0.038139154 0.051663933 0.051663933 2.1592049e-05 0 0.03700175 0 -2213.3372 0.46497434 -2213.3373 1 -2213.3372 -3070 0.014940248 0.0013091672 0.012142197 0.014940248 0.014940248 7.6500437e-06 0 0.025918464 0 -2213.3373 0.45698866 -2213.3374 1 -2213.3373 -3080 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391122e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 -Climbing replica = 1 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3080 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391127e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 -3081 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391127e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3000 0.68551251 0.092846129 0.43415794 0.68551251 0.68551251 0.022222077 0 0.63010688 0 -2213.2993 0.5 -2213.3211 1 -2213.277 -3020 0.30371273 0.032998105 0.23757909 0.30371273 0.30371273 0.017049624 0 0.60575889 0 -2213.3046 0.50314932 -2213.3245 1 -2213.2876 -3040 0.35813845 0.081084032 0.20074956 0.35813845 0.35813845 0.0024858398 0 0.1464779 0 -2213.3347 0.65783142 -2213.3353 1 -2213.3322 -3060 0.11609462 0.0091983468 0.076795886 0.11609462 0.11609462 0.00090090761 0 0.13204254 0 -2213.3358 0.66432317 -2213.3365 1 -2213.3349 -3080 0.071897644 0.0055892148 0.047652565 0.071897644 0.071897644 0.00058933383 0 0.10813262 0 -2213.3364 0.60719507 -2213.3369 1 -2213.3359 -3100 0.037405795 0.0028330151 0.025760928 0.037405795 0.037405795 0.00020214096 0 0.06503619 0 -2213.3371 0.53105229 -2213.3373 1 -2213.3369 -3120 0.023667331 0.0018594533 0.017754669 0.023667331 0.023667331 0.00013226623 0 0.053224471 0 -2213.3372 0.53177274 -2213.3373 1 -2213.337 -3135 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -3135 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373 -3136 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373