diff --git a/examples/tad/README b/examples/tad/README index 1e17df6444..0d0938c1f1 100644 --- a/examples/tad/README +++ b/examples/tad/README @@ -1,3 +1,5 @@ -run this example as: +Run this example as: mpirun -np 3 lmp_linux -partition 3x1 -in in.tad + +You should be able to use any number of replicas >= 3. diff --git a/examples/tad/log.tad.0.1Jan11.linux.3 b/examples/tad/log.tad.0.1Jan11.linux.3 new file mode 100644 index 0000000000..acd4a20799 --- /dev/null +++ b/examples/tad/log.tad.0.1Jan11.linux.3 @@ -0,0 +1,7559 @@ +LAMMPS (8 Jan 2011) +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 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 = 1.70934 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 4.15114 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 4.02055 (96.854) +Neigh time (%) = 0.0542853 (1.30772) +Comm time (%) = 0.014364 (0.346026) +Outpt time (%) = 0.00129056 (0.0310893) +Other time (%) = 0.0606537 (1.46113) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +WARNING: Resetting reneighboring criteria during TAD +Memory usage per processor = 4.1126 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 0.096117 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 (%) = 0.092 (95.7167) +Neigh time (%) = 0.00187278 (1.94844) +Comm time (%) = 0.000701427 (0.729764) +Outpt time (%) = 0.000203848 (0.212083) +Other time (%) = 0.00133896 (1.39305) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.1509 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 0.213382 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 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 0.0910649 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 (%) = 0.0870547 (95.5963) +Neigh time (%) = 0.00186706 (2.05025) +Comm time (%) = 0.000667572 (0.733073) +Outpt time (%) = 0.000208855 (0.229347) +Other time (%) = 0.00126672 (1.39101) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 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 0.213415 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 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 0.077008 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 (%) = 0.0724914 (94.1349) +Neigh time (%) = 0.00280118 (3.63752) +Comm time (%) = 0.000584602 (0.759145) +Outpt time (%) = 0 (0) +Other time (%) = 0.00113082 (1.46844) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 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 0.213744 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 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 0.074187 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 (%) = 0.0707512 (95.3687) +Neigh time (%) = 0.001894 (2.553) +Comm time (%) = 0.000496626 (0.669424) +Outpt time (%) = 0 (0) +Other time (%) = 0.00104523 (1.40891) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266 + 1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772 + 1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685 + 1260 6.9266876e-07 -2213.335 -2213.335 -3382.8786 3382.8786 + 1270 2.453671e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094 + 1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265 + 1290 2.0058261e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945 + 1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667 + 1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336 + 1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536 + 1330 9.9923777e-10 -2213.3374 -2213.3374 -3383.343 3383.343 + 1340 9.207077e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 1350 3.8821104e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 +Loop time of 0.343063 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738596 -2213.33738618 + Force two-norm initial, final = 0.377272 0.00293675 + Force max component initial, final = 0.037084 0.000222795 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.289999 (84.5322) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00253057 (0.737642) +Outpt time (%) = 0.00221181 (0.644724) +Other time (%) = 0.048322 (14.0855) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1360 7.449062e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1370 8.1671744e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1380 3.9871052e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1390 2.1411224e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1400 8.3861101e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993 + 1410 3.9136339e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989 + 1420 1.3058281e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979 + 1430 3.9376016e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1450 4.3961136e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 1460 2.7985248e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964 + 1470 3.699996e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936 + 1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 1490 5.9452008e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 1500 8.9296209e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.273254 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738618 -2213.33738907 -2213.33738907 + Force two-norm initial, final = 0.00293675 0.000224324 + Force max component initial, final = 0.000222795 1.76742e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.523406 (191.545) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00452614 (1.65638) +Outpt time (%) = 0.00385308 (1.41007) +Other time (%) = -0.258531 (-94.612) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1150 ievent = 0 eb = 2.95739 dt_lo = 17626.8 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 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 0.212858 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.0846462 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 (%) = 0.0809839 (95.6733) +Neigh time (%) = 0.00186491 (2.20318) +Comm time (%) = 0.000615597 (0.727258) +Outpt time (%) = 0 (0) +Other time (%) = 0.00118184 (1.39621) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 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 0.211609 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.085156 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 (%) = 0.0824893 (96.8684) +Neigh time (%) = 0.000940084 (1.10396) +Comm time (%) = 0.000588655 (0.691267) +Outpt time (%) = 0 (0) +Other time (%) = 0.00113797 (1.33634) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.64681 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 0.211829 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.0978601 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 (%) = 0.0939164 (95.9701) +Neigh time (%) = 0.00187492 (1.91592) +Comm time (%) = 0.000716686 (0.732358) +Outpt time (%) = 0 (0) +Other time (%) = 0.00135207 (1.38164) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 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 0.213629 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.09501 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 (%) = 0.0911222 (95.9079) +Neigh time (%) = 0.00189018 (1.98946) +Comm time (%) = 0.000692368 (0.728731) +Outpt time (%) = 0 (0) +Other time (%) = 0.00130534 (1.3739) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 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 0.211478 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.074964 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 (%) = 0.0714648 (95.3321) +Neigh time (%) = 0.00188708 (2.51732) +Comm time (%) = 0.000529289 (0.706057) +Outpt time (%) = 0 (0) +Other time (%) = 0.0010829 (1.44456) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.64681 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 0.213367 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.10504 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 (%) = 0.100033 (95.233) +Neigh time (%) = 0.00279713 (2.66291) +Comm time (%) = 0.000773907 (0.736773) +Outpt time (%) = 0 (0) +Other time (%) = 0.00143623 (1.36732) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 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 0.214654 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.0926459 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 (%) = 0.0897999 (96.9281) +Neigh time (%) = 0.000945091 (1.02011) +Comm time (%) = 0.000640631 (0.691483) +Outpt time (%) = 0 (0) +Other time (%) = 0.00126028 (1.36032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.64681 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 0.21355 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 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 0.0705531 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 (%) = 0.0671375 (95.1588) +Neigh time (%) = 0.00186872 (2.64868) +Comm time (%) = 0.000488997 (0.69309) +Outpt time (%) = 0 (0) +Other time (%) = 0.00105786 (1.49939) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1610 6.6622248e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635 + 1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598 + 1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764 + 1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536 + 1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554 + 1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631 + 1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703 + 1690 1.9610674e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015 + 1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201 + 1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.284519 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738185 -2213.33738254 + Force two-norm initial, final = 0.377272 0.00622571 + Force max component initial, final = 0.037084 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.242316 (85.1669) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00209856 (0.737582) +Outpt time (%) = 0.00174785 (0.614316) +Other time (%) = 0.0383565 (13.4812) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.00359893 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738254 -2213.33738254 -2213.33738254 + Force two-norm initial, final = 0.00622571 0.00622571 + Force max component initial, final = 0.000542578 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.245395 (6818.56) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00212312 (58.993) +Outpt time (%) = 0.00174785 (48.5658) +Other time (%) = -0.245667 (-6826.12) + +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 = 0 +Dangerous builds = 0 +New event: t_hi = 1550 ievent = 1 eb = 0.510095 dt_lo = 1251.45 dt_hi/t_stop = 0.0485967 +Memory usage per processor = 5.14272 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 0.214971 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.0801752 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 (%) = 0.0756195 (94.3178) +Neigh time (%) = 0.00281072 (3.50572) +Comm time (%) = 0.00058341 (0.72767) +Outpt time (%) = 0 (0) +Other time (%) = 0.00116158 (1.4488) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.214114 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.0811381 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 (%) = 0.07657 (94.37) +Neigh time (%) = 0.00279975 (3.4506) +Comm time (%) = 0.000588179 (0.72491) +Outpt time (%) = 0 (0) +Other time (%) = 0.00118017 (1.45452) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.212735 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.120398 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 (%) = 0.116075 (96.4094) +Neigh time (%) = 0.00187302 (1.55569) +Comm time (%) = 0.000868797 (0.721604) +Outpt time (%) = 0 (0) +Other time (%) = 0.00158119 (1.3133) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.215122 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.0814369 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 (%) = 0.0778449 (95.5892) +Neigh time (%) = 0.00188899 (2.31958) +Comm time (%) = 0.000582218 (0.714932) +Outpt time (%) = 0 (0) +Other time (%) = 0.00112081 (1.37629) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.213518 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.089741 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 (%) = 0.0860136 (95.8465) +Neigh time (%) = 0.00186515 (2.07837) +Comm time (%) = 0.00066328 (0.739105) +Outpt time (%) = 0 (0) +Other time (%) = 0.00119901 (1.33608) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.214097 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.101046 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 (%) = 0.0970585 (96.054) +Neigh time (%) = 0.00186801 (1.84868) +Comm time (%) = 0.000757694 (0.749852) +Outpt time (%) = 0 (0) +Other time (%) = 0.00136161 (1.34752) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.14272 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 0.21492 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.0780611 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 (%) = 0.0735464 (94.2165) +Neigh time (%) = 0.00280428 (3.59242) +Comm time (%) = 0.000580311 (0.743406) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011301 (1.44772) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 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 0.214283 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 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 0.0963039 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 -2210.32008704 + 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 (%) = 0.0914297 (94.9387) +Neigh time (%) = 0.00280666 (2.91438) +Comm time (%) = 0.000709534 (0.736765) +Outpt time (%) = 0 (0) +Other time (%) = 0.00135803 (1.41015) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2020 2.92688e-06 -2213.2818 -2213.2818 -3389.628 3389.628 + 2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 2040 3.1566774e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782 + 2050 7.1239417e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933 + 2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796 + 2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838 + 2080 7.1178339e-06 -2213.332 -2213.332 -3384.0174 3384.0174 + 2090 1.4015266e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306 + 2100 5.9358092e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756 + 2110 3.4097886e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311 + 2120 4.1894928e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086 + 2130 1.7180477e-06 -2213.3364 -2213.3364 -3383.497 3383.497 + 2140 7.9993651e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439 + 2150 9.7971514e-10 -2213.3372 -2213.3372 -3383.418 3383.418 +Loop time of 0.350671 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33716526 -2213.33716526 + Force two-norm initial, final = 0.377272 0.0163296 + Force max component initial, final = 0.037084 0.001296 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.290034 (82.7083) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0024941 (0.711235) +Outpt time (%) = 0.00215983 (0.615915) +Other time (%) = 0.0559831 (15.9646) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3372 -2213.3372 -3383.418 3383.418 + 2160 2.3031487e-13 -2213.3372 -2213.3372 -3383.418 3383.418 + 2170 2.5254881e-12 -2213.3372 -2213.3372 -3383.418 3383.418 + 2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2190 6.6471188e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418 + 2210 1.3136502e-09 -2213.3372 -2213.3372 -3383.418 3383.418 + 2220 5.9413551e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182 + 2230 4.5559861e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177 + 2240 7.8102536e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116 + 2250 1.5359725e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 + 2260 6.088993e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001 + 2263 2.0369854e-09 -2213.3373 -2213.3373 -3383.4 3383.4 +Loop time of 0.203008 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33716526 -2213.33733501 -2213.33733534 + Force two-norm initial, final = 0.0163296 0.00794995 + Force max component initial, final = 0.001296 0.000626361 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.455357 (224.305) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00390124 (1.92172) +Outpt time (%) = 0.00341034 (1.6799) +Other time (%) = -0.259661 (-127.907) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1950 ievent = 2 eb = 2.97066 dt_lo = 114049 dt_hi/t_stop = 0.610293 +Memory usage per processor = 5.63863 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 0.215018 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.100982 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.12839512 -2213.25510432 -2213.26601158 + Force two-norm initial, final = 69.6885 0.558999 + Force max component initial, final = 5.71921 0.0652361 + Final line search alpha, max atom move = 0.0460811 0.00300615 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.0969737 (96.0305) +Neigh time (%) = 0.00187111 (1.85291) +Comm time (%) = 0.000746489 (0.739228) +Outpt time (%) = 0 (0) +Other time (%) = 0.00139093 (1.37741) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.63863 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 0.213679 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.0846989 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.87495581 -2213.27597165 -2213.29307589 + Force two-norm initial, final = 70.2281 0.458784 + Force max component initial, final = 5.77591 0.0435487 + Final line search alpha, max atom move = 0.0625 0.00272179 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.0810838 (95.7318) +Neigh time (%) = 0.0018549 (2.18999) +Comm time (%) = 0.000602722 (0.711606) +Outpt time (%) = 0 (0) +Other time (%) = 0.00115752 (1.36663) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 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 0.213174 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.0873821 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 (%) = 0.083648 (95.7267) +Neigh time (%) = 0.00188804 (2.16067) +Comm time (%) = 0.000678301 (0.776247) +Outpt time (%) = 0 (0) +Other time (%) = 0.00116777 (1.3364) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 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 0.213355 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.093914 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 (%) = 0.0901189 (95.9589) +Neigh time (%) = 0.00187087 (1.99211) +Comm time (%) = 0.000664949 (0.708041) +Outpt time (%) = 0 (0) +Other time (%) = 0.00125933 (1.34094) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 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 0.211706 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.0891531 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 (%) = 0.0853434 (95.7268) +Neigh time (%) = 0.00187683 (2.10518) +Comm time (%) = 0.000653982 (0.73355) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127888 (1.43447) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.63863 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 0.212731 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.100627 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 0.544409 + 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 (%) = 0.0966117 (96.0098) +Neigh time (%) = 0.0018971 (1.88528) +Comm time (%) = 0.000744104 (0.739468) +Outpt time (%) = 0 (0) +Other time (%) = 0.00137401 (1.36545) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.63863 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 0.214601 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.078521 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 (%) = 0.0759585 (96.7365) +Neigh time (%) = 0.000941038 (1.19845) +Comm time (%) = 0.000543118 (0.691684) +Outpt time (%) = 0 (0) +Other time (%) = 0.00107837 (1.37335) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.63863 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 0.212696 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 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 0.0948379 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94246229 -2213.30179503 -2213.32344576 + Force two-norm initial, final = 70.9346 0.528633 + Force max component initial, final = 5.77336 0.0645648 + Final line search alpha, max atom move = 0.0836099 0.00539826 + Iterations, force evaluations = 24 49 + +Pair time (%) = 0.0909612 (95.9123) +Neigh time (%) = 0.00186968 (1.97145) +Comm time (%) = 0.000682354 (0.719495) +Outpt time (%) = 0 (0) +Other time (%) = 0.00132465 (1.39676) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344 + 2430 1.2399435e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397 + 2440 2.9841642e-05 -2213.2986 -2213.2986 -3387.701 3387.701 + 2450 4.9403308e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832 + 2460 1.4808749e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796 + 2470 3.9709017e-07 -2213.3365 -2213.3365 -3383.496 3383.496 + 2480 5.6174535e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027 + 2490 1.4981043e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383 + 2500 3.2618801e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443 + 2510 2.4926517e-07 -2213.337 -2213.337 -3383.4333 3383.4333 + 2520 6.1449672e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874 + 2527 1.4229309e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825 +Loop time of 0.316775 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33737305 -2213.33737367 + Force two-norm initial, final = 0.377272 0.00613088 + Force max component initial, final = 0.037084 0.00051678 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.258396 (81.5708) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00230002 (0.726075) +Outpt time (%) = 0.00188494 (0.59504) +Other time (%) = 0.0541942 (17.1081) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2530 2.3692662e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2540 7.1113573e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2550 6.1063685e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2560 2.8200634e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2570 1.4626829e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826 + 2580 5.6811534e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828 + 2584 1.0577737e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831 +Loop time of 0.104839 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737367 -2213.33737372 -2213.33737373 + Force two-norm initial, final = 0.00613088 0.00594804 + Force max component initial, final = 0.00051678 0.000498818 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.342868 (327.042) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00302529 (2.88565) +Outpt time (%) = 0.00255656 (2.43856) +Other time (%) = -0.24361 (-232.366) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2350 ievent = 3 eb = 0.510098 dt_lo = 3071.75 dt_hi/t_stop = 0.867258 +Memory usage per processor = 6.13454 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 0.214863 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.077395 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 (%) = 0.0739105 (95.4978) +Neigh time (%) = 0.00188303 (2.43301) +Comm time (%) = 0.000532389 (0.687885) +Outpt time (%) = 0 (0) +Other time (%) = 0.00106907 (1.38132) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.13454 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 0.213723 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.0884888 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 (%) = 0.0846958 (95.7136) +Neigh time (%) = 0.00187397 (2.11775) +Comm time (%) = 0.000645399 (0.729357) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127363 (1.43931) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.13454 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 0.213268 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.092077 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.16465785 -2213.25972634 -2213.27515936 + 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 0.00327014 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.0882609 (95.8555) +Neigh time (%) = 0.00189209 (2.0549) +Comm time (%) = 0.000646114 (0.701711) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127792 (1.38789) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 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 0.215026 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.102506 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 (%) = 0.0985146 (96.106) +Neigh time (%) = 0.00189614 (1.84978) +Comm time (%) = 0.000748158 (0.729866) +Outpt time (%) = 0 (0) +Other time (%) = 0.0013473 (1.31436) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 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 0.214458 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.101221 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 (%) = 0.0972064 (96.0339) +Neigh time (%) = 0.0018599 (1.83747) +Comm time (%) = 0.00077343 (0.764101) +Outpt time (%) = 0 (0) +Other time (%) = 0.00138116 (1.3645) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 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 0.215364 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.092773 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2015.61862595 -2213.30411305 -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 (%) = 0.0879741 (94.8273) +Neigh time (%) = 0.00279903 (3.01708) +Comm time (%) = 0.000700951 (0.755555) +Outpt time (%) = 0 (0) +Other time (%) = 0.0012989 (1.40009) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 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 0.215786 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.090961 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.79560195 -2213.23469409 -2213.25574202 + Force two-norm initial, final = 69.9402 0.489316 + Force max component initial, final = 7.23275 0.0613985 + Final line search alpha, max atom move = 0.110569 0.00678879 + Iterations, force evaluations = 23 47 + +Pair time (%) = 0.0871522 (95.8128) +Neigh time (%) = 0.00188494 (2.07225) +Comm time (%) = 0.000646591 (0.710845) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127721 (1.40413) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.13454 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 0.213281 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.0808461 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.63923407 -2213.27737531 -2213.29205332 + Force two-norm initial, final = 67.8626 0.53782 + Force max component initial, final = 5.9159 0.0716171 + Final line search alpha, max atom move = 0.0625 0.00447607 + Iterations, force evaluations = 24 39 + +Pair time (%) = 0.0762007 (94.2541) +Neigh time (%) = 0.00281215 (3.4784) +Comm time (%) = 0.000612974 (0.758199) +Outpt time (%) = 0 (0) +Other time (%) = 0.00122023 (1.50932) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 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 0.213558 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 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 0.0845129 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.94467388 -2210.26025244 -2210.27913224 + Force two-norm initial, final = 66.6779 0.825083 + Force max component initial, final = 5.8678 0.110945 + Final line search alpha, max atom move = 0.0431632 0.00478874 + Iterations, force evaluations = 20 39 + +Pair time (%) = 0.0809569 (95.7923) +Neigh time (%) = 0.00188589 (2.23148) +Comm time (%) = 0.000553608 (0.655057) +Outpt time (%) = 0 (0) +Other time (%) = 0.00111651 (1.32112) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264 + 2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453 + 2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726 + 2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058 + 2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468 + 2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942 + 2930 9.4360847e-06 -2213.332 -2213.332 -3384.0101 3384.0101 + 2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041 + 2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743 + 2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101 + 2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009 + 2980 5.3141647e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678 + 2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724 + 3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 +Loop time of 0.369471 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33724928 -2213.33724928 + Force two-norm initial, final = 0.377272 0.0128535 + Force max component initial, final = 0.037084 0.000961095 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.290339 (78.5823) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00250173 (0.67711) +Outpt time (%) = 0.00233197 (0.631165) +Other time (%) = 0.0742986 (20.1095) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082 + 3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081 + 3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074 + 3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 + 3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399 + 3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 +Loop time of 0.197093 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33724928 -2213.33734856 -2213.33734922 + Force two-norm initial, final = 0.0128535 0.00683845 + Force max component initial, final = 0.000961095 0.000532183 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.443967 (225.258) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00383234 (1.94443) +Outpt time (%) = 0.00345016 (1.75052) +Other time (%) = -0.254156 (-128.952) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2800 ievent = 4 eb = 2.97064 dt_lo = 216086 dt_hi/t_stop = 1.15634 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Memory usage per processor = 4.1509 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 0.216403 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 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 0.0831301 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 (%) = 0.0796452 (95.8078) +Neigh time (%) = 0.00187778 (2.25885) +Comm time (%) = 0.000605345 (0.728189) +Outpt time (%) = 0 (0) +Other time (%) = 0.00100183 (1.20514) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272 + 1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735 + 1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545 + 1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129 + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 +Loop time of 0.214545 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 + 1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936 +Loop time of 0.0824471 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.32395751 -2213.26864127 -2213.2898737 + Force two-norm initial, final = 70.828 0.437271 + Force max component initial, final = 7.22526 0.0416374 + Final line search alpha, max atom move = 0.0625 0.00260234 + Iterations, force evaluations = 20 40 + +Pair time (%) = 0.0790281 (95.8532) +Neigh time (%) = 0.00186181 (2.25819) +Comm time (%) = 0.000600576 (0.728439) +Outpt time (%) = 0 (0) +Other time (%) = 0.000956535 (1.16018) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737 + 1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714 + 1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506 + 1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185 + 1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937 + 1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795 + 1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556 + 1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481 + 1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597 + 1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911 + 1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169 + 1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469 + 1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561 +Loop time of 0.325826 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33736486 -2213.33736633 + Force two-norm initial, final = 0.469509 0.00607802 + Force max component initial, final = 0.0569166 0.000699856 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.254786 (78.1968) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00217915 (0.668806) +Outpt time (%) = 0.0019238 (0.590437) +Other time (%) = 0.0669374 (20.5439) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561 + 1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561 +Loop time of 0.00372696 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736633 -2213.33736633 -2213.33736633 + Force two-norm initial, final = 0.00607802 0.00607802 + Force max component initial, final = 0.000699856 0.000699856 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.257841 (6918.26) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220394 (59.1351) +Outpt time (%) = 0.0019238 (51.6185) +Other time (%) = -0.258242 (-6929.02) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1650 ievent = 0 eb = 0.510083 dt_lo = 227.532 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057 + 1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104 + 1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709 + 1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409 + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 +Loop time of 0.216578 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592 +Loop time of 0.085474 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.83160551 -2213.24444733 -2213.25854858 + Force two-norm initial, final = 71.6921 0.815971 + Force max component initial, final = 5.92759 0.0815166 + Final line search alpha, max atom move = 0.0384873 0.00313735 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.081794 (95.6946) +Neigh time (%) = 0.00187087 (2.18882) +Comm time (%) = 0.000621319 (0.72691) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011878 (1.38966) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638 + 1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297 + 1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289 + 1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857 + 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 +Loop time of 0.213515 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697 + 1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278 +Loop time of 0.080518 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.00034797 -2213.2910209 -2213.30360857 + Force two-norm initial, final = 71.4673 0.485909 + Force max component initial, final = 6.95511 0.043725 + Final line search alpha, max atom move = 0.0625 0.00273281 + Iterations, force evaluations = 20 41 + +Pair time (%) = 0.0779383 (96.7961) +Neigh time (%) = 0.000937939 (1.16488) +Comm time (%) = 0.00054121 (0.67216) +Outpt time (%) = 0 (0) +Other time (%) = 0.00110054 (1.36682) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14216 ave 14216 max 14216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14216 +Ave neighs/atom = 27.82 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 + 1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678 + 1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212 + 1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797 + 1850 0.00010493026 -2213.3173 -2213.3173 -3385.7005 3385.7005 + 1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925 + 1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133 + 1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861 + 1890 6.8612813e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491 + 1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647 + 1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168 + 1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557 + 1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237 +Loop time of 0.339168 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33731089 -2213.33731672 + Force two-norm initial, final = 0.469509 0.00928034 + Force max component initial, final = 0.0569166 0.000637617 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.261883 (77.2133) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00226331 (0.667312) +Outpt time (%) = 0.00190043 (0.560323) +Other time (%) = 0.0731213 (21.559) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237 + 1930 6.0319043e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237 +Loop time of 0.00399423 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731672 -2213.33731672 -2213.33731672 + Force two-norm initial, final = 0.00928034 0.00928034 + Force max component initial, final = 0.000637617 0.000637617 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.265154 (6638.42) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00228739 (57.2674) +Outpt time (%) = 0.00190043 (47.5795) +Other time (%) = -0.265347 (-6643.27) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1750 ievent = 1 eb = 0.510061 dt_lo = 455.047 dt_hi/t_stop = 0.461448 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829 + 1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126 + 1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168 + 1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871 + 1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026 + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 +Loop time of 0.216498 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656 +Loop time of 0.0818999 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.85780038 -2213.20446898 -2213.22499981 + Force two-norm initial, final = 70.0507 0.766218 + Force max component initial, final = 5.86171 0.0646529 + Final line search alpha, max atom move = 0.125 0.00808161 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.0782552 (95.5498) +Neigh time (%) = 0.00187778 (2.29278) +Comm time (%) = 0.000597 (0.728939) +Outpt time (%) = 0 (0) +Other time (%) = 0.00116992 (1.42848) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606 + 1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302 + 1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927 + 1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534 + 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 +Loop time of 0.214456 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83 + 1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851 +Loop time of 0.110539 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.78209659 -2213.28164464 -2213.29255922 + Force two-norm initial, final = 70.8063 0.34231 + Force max component initial, final = 7.2201 0.0293883 + Final line search alpha, max atom move = 0.0625 0.00183677 + Iterations, force evaluations = 24 59 + +Pair time (%) = 0.106411 (96.2656) +Neigh time (%) = 0.00186896 (1.69077) +Comm time (%) = 0.000822306 (0.743904) +Outpt time (%) = 0 (0) +Other time (%) = 0.00143671 (1.29973) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736 + 1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694 + 1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295 + 1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862 + 1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128 + 1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385 + 1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597 + 1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888 + 1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848 + 2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009 + 2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114 + 2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702 + 2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594 +Loop time of 0.333898 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33735748 -2213.33735919 + Force two-norm initial, final = 0.469509 0.00671943 + Force max component initial, final = 0.0569166 0.000749331 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.254838 (76.3222) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00219321 (0.656851) +Outpt time (%) = 0.0019176 (0.574307) +Other time (%) = 0.0749488 (22.4466) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594 + 2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594 +Loop time of 0.00378704 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735919 -2213.33735919 -2213.33735919 + Force two-norm initial, final = 0.00671943 0.00671943 + Force max component initial, final = 0.000749331 0.000749331 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.257897 (6810) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221729 (58.5495) +Outpt time (%) = 0.0019176 (50.6359) +Other time (%) = -0.258245 (-6819.18) + +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: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1850 ievent = 2 eb = 0.510084 dt_lo = 682.596 dt_hi/t_stop = 0.692172 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814 + 1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521 + 1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005 + 1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793 + 1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039 + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 +Loop time of 0.216395 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37 +Loop time of 0.091274 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.45669049 -2213.27851044 -2213.2964945 + Force two-norm initial, final = 71.575 0.357867 + Force max component initial, final = 5.92584 0.0418036 + Final line search alpha, max atom move = 0.0625 0.00261273 + Iterations, force evaluations = 23 47 + +Pair time (%) = 0.0874598 (95.8211) +Neigh time (%) = 0.00186896 (2.04764) +Comm time (%) = 0.000666142 (0.729826) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127912 (1.4014) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373 + 1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969 + 1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618 + 1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474 + 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 +Loop time of 0.213243 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265 + 1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436 +Loop time of 0.078239 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.81119532 -2213.20121213 -2213.2224704 + Force two-norm initial, final = 71.3662 0.501521 + Force max component initial, final = 6.95342 0.0467143 + Final line search alpha, max atom move = 0.0625 0.00291965 + Iterations, force evaluations = 19 39 + +Pair time (%) = 0.0747638 (95.5582) +Neigh time (%) = 0.00184798 (2.36197) +Comm time (%) = 0.00056386 (0.720689) +Outpt time (%) = 0 (0) +Other time (%) = 0.00106335 (1.3591) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738 + 2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729 + 2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272 + 2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834 + 2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108 + 2060 5.8304848e-07 -2213.336 -2213.336 -3383.4363 3383.4363 + 2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999 + 2080 8.3783011e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359 + 2090 3.6039398e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901 + 2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48 + 2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487 + 2120 1.4625816e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605 + 2124 2.6194158e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251 +Loop time of 0.338008 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33736928 -2213.33737213 + Force two-norm initial, final = 0.469509 0.00548597 + Force max component initial, final = 0.0569166 0.000492332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.254981 (75.4364) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00218868 (0.647524) +Outpt time (%) = 0.00194073 (0.574166) +Other time (%) = 0.0788975 (23.3419) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251 + 2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251 +Loop time of 0.0038619 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737213 -2213.33737213 -2213.33737213 + Force two-norm initial, final = 0.00548597 0.00548597 + Force max component initial, final = 0.000492332 0.000492332 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.258068 (6682.41) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221395 (57.3281) +Outpt time (%) = 0.00194073 (50.2531) +Other time (%) = -0.258361 (-6689.99) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 1950 ievent = 3 eb = 0.510095 dt_lo = 910.144 dt_hi/t_stop = 0.922896 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09 + 1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339 + 1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966 + 1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977 + 1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79 + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 +Loop time of 0.216316 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 + 2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062 +Loop time of 0.0922911 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.45917149 -2213.29018292 -2213.31007118 + Force two-norm initial, final = 69.9367 0.57032 + Force max component initial, final = 5.8497 0.058198 + Final line search alpha, max atom move = 0.0304131 0.00176998 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.0884666 (95.8561) +Neigh time (%) = 0.00187802 (2.03489) +Comm time (%) = 0.000668764 (0.724625) +Outpt time (%) = 0 (0) +Other time (%) = 0.00127769 (1.38441) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568 + 2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264 + 2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604 + 2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074 + 2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837 + 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 +Loop time of 0.214419 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987 + 2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89 +Loop time of 0.10716 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.54371386 -2213.2937659 -2213.30543094 + Force two-norm initial, final = 70.7404 0.444116 + Force max component initial, final = 7.21072 0.0413268 + Final line search alpha, max atom move = 0.125 0.00516585 + Iterations, force evaluations = 24 57 + +Pair time (%) = 0.103076 (96.1886) +Neigh time (%) = 0.00187778 (1.75232) +Comm time (%) = 0.000788927 (0.736214) +Outpt time (%) = 0 (0) +Other time (%) = 0.00141764 (1.32291) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734 + 2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672 + 2130 1.934074e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044 + 2140 4.9401661e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728 + 2150 0.00010344081 -2213.317 -2213.317 -3385.6754 3385.6754 + 2160 5.8572079e-07 -2213.336 -2213.336 -3382.8197 3382.8197 + 2170 3.0284214e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484 + 2180 1.0683546e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818 + 2190 2.2235865e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982 + 2200 2.3548558e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297 + 2210 1.1713188e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208 + 2216 7.0211484e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005 +Loop time of 0.32713 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33737631 -2213.33737746 + Force two-norm initial, final = 0.469509 0.00731057 + Force max component initial, final = 0.0569166 0.000908119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.243137 (74.3241) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00212693 (0.650179) +Outpt time (%) = 0.00185108 (0.565855) +Other time (%) = 0.0800154 (24.4598) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005 + 2217 3.743076e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005 +Loop time of 0.00387907 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737746 -2213.33737746 -2213.33737746 + Force two-norm initial, final = 0.00731057 0.00731057 + Force max component initial, final = 0.000908119 0.000908119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.246218 (6347.34) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00215173 (55.4702) +Outpt time (%) = 0.00185108 (47.7197) +Other time (%) = -0.246341 (-6350.53) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2050 ievent = 4 eb = 0.510092 dt_lo = 1137.67 dt_hi/t_stop = 1.15362 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683 + 1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421 + 1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155 + 1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522 + 1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534 + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 +Loop time of 0.212852 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 + 1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501 +Loop time of 0.096349 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.11333328 -2213.29060572 -2213.30923978 + Force two-norm initial, final = 68.5168 0.621404 + Force max component initial, final = 6.04335 0.0605262 + Final line search alpha, max atom move = 0.0445273 0.00269507 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.0925677 (96.0754) +Neigh time (%) = 0.00189829 (1.97022) +Comm time (%) = 0.000718832 (0.746071) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011642 (1.20831) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348 + 1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822 + 1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299 + 1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31 + 1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424 + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 +Loop time of 0.213711 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 + 1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381 +Loop time of 0.0793519 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.44086334 -2213.24582317 -2213.25937666 + Force two-norm initial, final = 70.3315 0.561186 + Force max component initial, final = 6.79203 0.0997459 + Final line search alpha, max atom move = 0.0625 0.00623412 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.0759487 (95.7113) +Neigh time (%) = 0.00189304 (2.38563) +Comm time (%) = 0.000566721 (0.714187) +Outpt time (%) = 0 (0) +Other time (%) = 0.000943422 (1.18891) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719 + 1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171 + 1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807 + 1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733 + 1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131 + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 +Loop time of 0.213003 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041 +Loop time of 0.088588 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.1911213 -2213.28747089 -2213.30026105 + Force two-norm initial, final = 72.3806 0.454541 + Force max component initial, final = 6.44756 0.0590018 + Final line search alpha, max atom move = 0.0625 0.00368761 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.0839939 (94.8141) +Neigh time (%) = 0.00283217 (3.19702) +Comm time (%) = 0.000673294 (0.760029) +Outpt time (%) = 0 (0) +Other time (%) = 0.00108862 (1.22886) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511 + 1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668 + 1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668 + 1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93 + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 +Loop time of 0.21417 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 + 1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047 +Loop time of 0.0845919 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.81938242 -2213.27954357 -2213.28569783 + Force two-norm initial, final = 70.2237 0.33614 + Force max component initial, final = 6.57048 0.0352185 + Final line search alpha, max atom move = 0.0625 0.00220116 + Iterations, force evaluations = 23 43 + +Pair time (%) = 0.0810561 (95.8202) +Neigh time (%) = 0.00188804 (2.23194) +Comm time (%) = 0.000607252 (0.717861) +Outpt time (%) = 0 (0) +Other time (%) = 0.00104046 (1.22997) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608 + 1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454 + 1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077 + 1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366 + 1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017 + 1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381 + 1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664 + 1990 4.366878e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033 + 2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218 + 2010 3.8967907e-08 -2213.3373 -2213.3373 -3383.508 3383.508 + 2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417 +Loop time of 0.339569 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733952 -2213.33734785 + Force two-norm initial, final = 0.437271 0.00828505 + Force max component initial, final = 0.0416374 0.000614836 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.249388 (73.4426) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00229025 (0.674458) +Outpt time (%) = 0.00186825 (0.550182) +Other time (%) = 0.0860221 (25.3328) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2213.3373 -2213.3373 -3383.417 3383.417 + 2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417 +Loop time of 0.00398517 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734785 -2213.33734785 -2213.33734785 + Force two-norm initial, final = 0.00828505 0.00828505 + Force max component initial, final = 0.000614836 0.000614836 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.25259 (6338.26) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00231624 (58.1214) +Outpt time (%) = 0.00186825 (46.88) +Other time (%) = -0.252789 (-6343.26) + +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 = 0 +Dangerous builds = 0 +New event: t_hi = 1850 ievent = 0 eb = 0.51007 dt_lo = 455.054 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231 + 1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761 + 1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463 + 1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797 + 1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487 + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 +Loop time of 0.213527 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 + 1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728 +Loop time of 0.0753088 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.41346067 -2213.27627177 -2213.28679873 + Force two-norm initial, final = 70.9215 0.380043 + Force max component initial, final = 6.85083 0.0378064 + Final line search alpha, max atom move = 0.0625 0.0023629 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.0718179 (95.3645) +Neigh time (%) = 0.00187707 (2.4925) +Comm time (%) = 0.000536919 (0.712956) +Outpt time (%) = 0 (0) +Other time (%) = 0.00107694 (1.43003) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223 + 1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757 + 1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743 + 1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132 + 1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531 + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 +Loop time of 0.21455 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 + 1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13 +Loop time of 0.086947 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.29976415 -2213.28679156 -2213.30742359 + Force two-norm initial, final = 69.3861 0.415291 + Force max component initial, final = 5.98027 0.0463028 + Final line search alpha, max atom move = 0.0624888 0.00289341 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.0832109 (95.7031) +Neigh time (%) = 0.00188279 (2.16545) +Comm time (%) = 0.000635386 (0.730774) +Outpt time (%) = 0 (0) +Other time (%) = 0.00121784 (1.40067) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543 + 1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634 + 1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811 + 1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398 + 1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902 + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 +Loop time of 0.214602 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315 +Loop time of 0.0996261 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.8902712 -2213.28280962 -2213.29315571 + Force two-norm initial, final = 72.1032 0.296747 + Force max component initial, final = 7.43328 0.0246198 + Final line search alpha, max atom move = 0.0625 0.00153874 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.0956838 (96.043) +Neigh time (%) = 0.00189805 (1.90517) +Comm time (%) = 0.000720024 (0.722727) +Outpt time (%) = 0 (0) +Other time (%) = 0.00132418 (1.32915) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724 + 2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842 + 2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978 + 2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256 + 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 +Loop time of 0.215677 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25 + 2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611 +Loop time of 0.083714 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2017.96328699 -2213.25989865 -2213.28193621 + Force two-norm initial, final = 71.7155 0.689328 + Force max component initial, final = 6.22427 0.0833432 + Final line search alpha, max atom move = 0.0894393 0.00745416 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.0800264 (95.595) +Neigh time (%) = 0.00189781 (2.26702) +Comm time (%) = 0.000603914 (0.721402) +Outpt time (%) = 0 (0) +Other time (%) = 0.00118589 (1.4166) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607 + 2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943 + 2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248 + 2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261 + 2160 7.3650089e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834 + 2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292 + 2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019 + 2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478 + 2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865 + 2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727 + 2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138 +Loop time of 0.357762 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733439 -2213.33734058 + Force two-norm initial, final = 0.437271 0.00937128 + Force max component initial, final = 0.0416374 0.000767416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.259056 (72.41) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0024209 (0.676679) +Outpt time (%) = 0.00197816 (0.552926) +Other time (%) = 0.0943074 (26.3604) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138 + 2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138 +Loop time of 0.00394011 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734058 -2213.33734058 -2213.33734058 + Force two-norm initial, final = 0.00937128 0.00937128 + Force max component initial, final = 0.000767416 0.000767416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.262135 (6652.98) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00244594 (62.0779) +Outpt time (%) = 0.00197816 (50.2057) +Other time (%) = -0.262619 (-6665.27) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2050 ievent = 1 eb = 0.510092 dt_lo = 910.14 dt_hi/t_stop = 0.548766 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546 + 2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54 + 2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176 + 2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628 + 2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657 + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 +Loop time of 0.214278 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 + 2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261 +Loop time of 0.0958102 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.36661406 -2213.27024908 -2213.27985738 + Force two-norm initial, final = 69.5579 0.578231 + Force max component initial, final = 5.99545 0.051033 + Final line search alpha, max atom move = 0.0625 0.00318956 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.0919166 (95.9361) +Neigh time (%) = 0.00186706 (1.9487) +Comm time (%) = 0.00069809 (0.728617) +Outpt time (%) = 0 (0) +Other time (%) = 0.00132847 (1.38656) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502 + 2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619 + 2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95 + 2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891 + 2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117 + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 +Loop time of 0.21489 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 + 2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927 +Loop time of 0.0739861 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.27963711 -2213.26702275 -2213.28828253 + Force two-norm initial, final = 70.9817 0.374168 + Force max component initial, final = 6.84558 0.0326368 + Final line search alpha, max atom move = 0.0600734 0.0019606 + Iterations, force evaluations = 21 35 + +Pair time (%) = 0.0705347 (95.3351) +Neigh time (%) = 0.00185609 (2.5087) +Comm time (%) = 0.000532389 (0.71958) +Outpt time (%) = 0 (0) +Other time (%) = 0.00106287 (1.43658) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996 + 2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448 + 2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932 + 2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33 + 2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682 + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 +Loop time of 0.213353 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199 +Loop time of 0.0915859 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.74855856 -2213.28080353 -2213.29166462 + Force two-norm initial, final = 72.0617 0.365129 + Force max component initial, final = 6.42505 0.0756744 + Final line search alpha, max atom move = 0.0572181 0.00432995 + Iterations, force evaluations = 23 47 + +Pair time (%) = 0.086813 (94.7886) +Neigh time (%) = 0.00279093 (3.04733) +Comm time (%) = 0.000699282 (0.763526) +Outpt time (%) = 0 (0) +Other time (%) = 0.00128269 (1.40053) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169 + 2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187 + 2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896 + 2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694 + 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 +Loop time of 0.212404 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215 + 2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153 +Loop time of 0.0956721 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2039.13174945 -2213.23605626 -2213.25716336 + Force two-norm initial, final = 69.1741 0.748959 + Force max component initial, final = 6.45914 0.0606848 + Final line search alpha, max atom move = 0.117343 0.00712093 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.0917852 (95.9372) +Neigh time (%) = 0.00185895 (1.94304) +Comm time (%) = 0.000689268 (0.720448) +Outpt time (%) = 0 (0) +Other time (%) = 0.00133872 (1.39928) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212 + 2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614 + 2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619 + 2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544 + 2340 4.0502928e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593 + 2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244 + 2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417 + 2370 4.1861126e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133 + 2380 1.5104317e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956 + 2390 5.179944e-08 -2213.3371 -2213.3371 -3383.515 3383.515 + 2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925 + 2410 3.8792918e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183 + 2420 9.4028486e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 +Loop time of 0.34818 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33734251 -2213.33735091 + Force two-norm initial, final = 0.437271 0.00827041 + Force max component initial, final = 0.0416374 0.000668958 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.249348 (71.6146) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00223637 (0.642302) +Outpt time (%) = 0.00191689 (0.550544) +Other time (%) = 0.0946791 (27.1926) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2421 4.7904985e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984 +Loop time of 0.00412083 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735091 -2213.33735091 -2213.33735091 + Force two-norm initial, final = 0.00827041 0.00827041 + Force max component initial, final = 0.000668958 0.000668958 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.252418 (6125.42) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00226164 (54.8831) +Outpt time (%) = 0.00191689 (46.517) +Other time (%) = -0.252476 (-6126.82) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2250 ievent = 2 eb = 0.510073 dt_lo = 1365.17 dt_hi/t_stop = 0.823149 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929 + 2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646 + 2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979 + 2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757 + 2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385 + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 +Loop time of 0.213087 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 + 2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132 +Loop time of 0.084089 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.08713515 -2213.27357845 -2213.29152666 + Force two-norm initial, final = 70.0608 0.813473 + Force max component initial, final = 6.75232 0.140109 + Final line search alpha, max atom move = 0.125 0.0175137 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.080389 (95.5999) +Neigh time (%) = 0.0018599 (2.21183) +Comm time (%) = 0.000612736 (0.728675) +Outpt time (%) = 0 (0) +Other time (%) = 0.00122738 (1.45962) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565 + 2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412 + 2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805 + 2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71 + 2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37 + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 +Loop time of 0.213406 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 + 2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248 +Loop time of 0.0829501 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.37358604 -2213.27018606 -2213.28919255 + Force two-norm initial, final = 68.5352 0.457517 + Force max component initial, final = 6.12881 0.0488175 + Final line search alpha, max atom move = 0.0578696 0.00282505 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.0793355 (95.6424) +Neigh time (%) = 0.00185609 (2.2376) +Comm time (%) = 0.000602961 (0.726895) +Outpt time (%) = 0 (0) +Other time (%) = 0.00115561 (1.39314) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057 + 2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17 + 2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546 + 2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904 + 2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361 + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 +Loop time of 0.212633 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 + 2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328 +Loop time of 0.0878391 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.66378181 -2213.27919539 -2213.29514893 + Force two-norm initial, final = 70.8668 0.364617 + Force max component initial, final = 7.18103 0.0347445 + Final line search alpha, max atom move = 0.0527586 0.00183307 + Iterations, force evaluations = 21 44 + +Pair time (%) = 0.0841241 (95.7706) +Neigh time (%) = 0.00189185 (2.15377) +Comm time (%) = 0.000624657 (0.711137) +Outpt time (%) = 0 (0) +Other time (%) = 0.00119853 (1.36446) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004 + 2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017 + 2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123 + 2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492 + 2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602 + 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 +Loop time of 0.214496 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278 + 2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592 +Loop time of 0.104218 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71906284 -2213.31585436 -2213.327815 + Force two-norm initial, final = 70.1037 0.222772 + Force max component initial, final = 5.81878 0.0222752 + Final line search alpha, max atom move = 0.0609902 0.00135857 + Iterations, force evaluations = 24 56 + +Pair time (%) = 0.100167 (96.1132) +Neigh time (%) = 0.00187993 (1.80384) +Comm time (%) = 0.000756025 (0.725427) +Outpt time (%) = 0 (0) +Other time (%) = 0.00141478 (1.35752) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606 + 2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434 + 2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241 + 2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312 + 2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223 + 2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501 + 2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812 + 2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727 + 2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815 + 2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925 + 2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476 + 2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147 +Loop time of 0.366965 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33733377 -2213.33734006 + Force two-norm initial, final = 0.437271 0.00946336 + Force max component initial, final = 0.0416374 0.00078524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.259254 (70.6481) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0023818 (0.649054) +Outpt time (%) = 0.00205922 (0.561149) +Other time (%) = 0.10327 (28.1417) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147 + 2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147 +Loop time of 0.00399399 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734006 -2213.33734006 -2213.33734006 + Force two-norm initial, final = 0.00946336 0.00946336 + Force max component initial, final = 0.00078524 0.00078524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.262321 (6567.9) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00240874 (60.3092) +Outpt time (%) = 0.00205922 (51.558) +Other time (%) = -0.262795 (-6579.76) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2450 ievent = 3 eb = 0.510076 dt_lo = 1820.23 dt_hi/t_stop = 1.09753 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524 + 1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174 + 1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794 + 1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81 + 1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341 + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 +Loop time of 0.214336 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098 +Loop time of 0.076911 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.71942671 -2213.26942076 -2213.29085041 + Force two-norm initial, final = 72.7213 0.634624 + Force max component initial, final = 7.21326 0.0491995 + Final line search alpha, max atom move = 0.0841344 0.00413937 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.0734658 (95.5206) +Neigh time (%) = 0.00189924 (2.4694) +Comm time (%) = 0.000561476 (0.730033) +Outpt time (%) = 0 (0) +Other time (%) = 0.00098443 (1.27996) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339 + 1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321 + 1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273 + 1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58 + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 +Loop time of 0.215859 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 + 1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284 +Loop time of 0.0988328 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.17821391 -2213.29674559 -2213.30773728 + Force two-norm initial, final = 70.741 0.333397 + Force max component initial, final = 6.24104 0.0311417 + Final line search alpha, max atom move = 0.0625 0.00194635 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.0940547 (95.1654) +Neigh time (%) = 0.00280309 (2.83619) +Comm time (%) = 0.000769377 (0.778463) +Outpt time (%) = 0 (0) +Other time (%) = 0.00120568 (1.21992) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1960 9.7591048e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1970 1.0700445e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1980 5.2252484e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1990 2.8096968e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2000 1.1068774e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2010 5.2969713e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2020 1.9775385e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2030 9.1646247e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293 + 2040 2.4750488e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685 + 2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093 + 2060 9.0964555e-07 -2213.3368 -2213.3368 -3383.537 3383.537 + 2070 1.1932077e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814 + 2080 3.3482645e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 + 2090 2.1008108e-08 -2213.3373 -2213.3373 -3383.402 3383.402 + 2100 4.7030984e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303 + 2110 1.0890321e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2120 3.0102151e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 2125 1.1970644e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885 +Loop time of 0.367432 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33737535 -2213.3373756 + Force two-norm initial, final = 0.33614 0.00454033 + Force max component initial, final = 0.0352185 0.000408026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.256702 (69.8639) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00231552 (0.63019) +Outpt time (%) = 0.00203753 (0.554531) +Other time (%) = 0.106377 (28.9514) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885 + 2126 1.4437808e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885 +Loop time of 0.00402093 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373756 -2213.3373756 -2213.3373756 + Force two-norm initial, final = 0.00454033 0.00454033 + Force max component initial, final = 0.000408026 0.000408026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.259761 (6460.23) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00234079 (58.2152) +Outpt time (%) = 0.00203753 (50.673) +Other time (%) = -0.260119 (-6469.12) + +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 = 0 +Dangerous builds = 0 +New event: t_hi = 1950 ievent = 0 eb = 0.510107 dt_lo = 227.541 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071 + 1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922 + 1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102 + 1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564 + 1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984 + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 +Loop time of 0.214113 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867 +Loop time of 0.0948849 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.29525827 -2213.21496163 -2213.2345375 + Force two-norm initial, final = 70.3198 0.426903 + Force max component initial, final = 6.57974 0.0424996 + Final line search alpha, max atom move = 0.0625 0.00265622 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.0910149 (95.9214) +Neigh time (%) = 0.00186801 (1.96871) +Comm time (%) = 0.000677109 (0.713611) +Outpt time (%) = 0 (0) +Other time (%) = 0.00132489 (1.39632) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603 + 2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46 + 2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187 + 2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609 + 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 +Loop time of 0.214614 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842 + 2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745 +Loop time of 0.0933509 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2021.10781655 -2213.26618526 -2213.2789707 + Force two-norm initial, final = 72.5187 0.56781 + Force max component initial, final = 6.46166 0.0624999 + Final line search alpha, max atom move = 0.125 0.00781249 + Iterations, force evaluations = 24 48 + +Pair time (%) = 0.0884728 (94.7745) +Neigh time (%) = 0.00281405 (3.01449) +Comm time (%) = 0.000749826 (0.803234) +Outpt time (%) = 0 (0) +Other time (%) = 0.00131416 (1.40777) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2060 9.7591063e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2070 1.0700467e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2080 5.225329e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2090 2.8098966e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2100 1.1072797e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2110 5.3047619e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2120 1.9925922e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2130 9.4007182e-06 -2213.2905 -2213.2905 -3388.4253 3388.4253 + 2140 2.3608321e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814 + 2150 5.1960532e-05 -2213.326 -2213.326 -3384.574 3384.574 + 2160 8.8209207e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208 + 2170 2.0792112e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166 + 2180 4.6544819e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631 + 2190 3.4944142e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529 + 2200 1.3267661e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972 + 2210 1.0173823e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2220 3.0860471e-09 -2213.3373 -2213.3373 -3383.421 3383.421 + 2230 4.3095548e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 + 2236 5.0490356e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984 +Loop time of 0.395524 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33733738 -2213.33733817 + Force two-norm initial, final = 0.33614 0.00771865 + Force max component initial, final = 0.0352185 0.000466558 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.272342 (68.8561) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00237441 (0.600321) +Outpt time (%) = 0.00217581 (0.550108) +Other time (%) = 0.118631 (29.9935) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 2237 4.1726221e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984 +Loop time of 0.00406003 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733817 -2213.33733817 -2213.33733817 + Force two-norm initial, final = 0.00771865 0.00771865 + Force max component initial, final = 0.000466558 0.000466558 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.275419 (6783.67) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00239921 (59.0933) +Outpt time (%) = 0.00217581 (53.5909) +Other time (%) = -0.275934 (-6796.36) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2050 ievent = 1 eb = 0.510122 dt_lo = 455.092 dt_hi/t_stop = 0.461434 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222 + 2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366 + 2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788 + 2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373 + 2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361 + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 +Loop time of 0.214153 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977 +Loop time of 0.0816879 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.76507757 -2213.26713444 -2213.28063829 + Force two-norm initial, final = 72.1305 0.602911 + Force max component initial, final = 7.12205 0.0556615 + Final line search alpha, max atom move = 0.0413614 0.00230224 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.078089 (95.5943) +Neigh time (%) = 0.0018568 (2.27305) +Comm time (%) = 0.000595331 (0.728787) +Outpt time (%) = 0 (0) +Other time (%) = 0.00114679 (1.40387) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057 + 2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154 + 2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472 + 2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95 + 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 +Loop time of 0.215012 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603 + 2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321 +Loop time of 0.082423 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.26964524 -2213.24250499 -2213.26108707 + Force two-norm initial, final = 69.6603 0.745372 + Force max component initial, final = 6.06402 0.0730043 + Final line search alpha, max atom move = 0.125 0.00912554 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.0778303 (94.4279) +Neigh time (%) = 0.00278974 (3.38466) +Comm time (%) = 0.00063014 (0.76452) +Outpt time (%) = 0 (0) +Other time (%) = 0.00117278 (1.42288) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2160 9.7591078e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2170 1.0700491e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2180 5.2254149e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2190 2.8101098e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2200 1.1077097e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2210 5.3131734e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2220 2.0096411e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2230 9.7971451e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197 + 2240 2.3309278e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724 + 2250 4.9164728e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229 + 2260 1.4707804e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067 + 2270 1.8020944e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982 + 2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114 + 2290 4.8076713e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184 + 2300 1.1771865e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968 + 2310 6.7084676e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967 + 2320 3.6714124e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123 + 2330 1.5694724e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2333 3.475853e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019 +Loop time of 0.393932 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33735699 -2213.33735734 + Force two-norm initial, final = 0.33614 0.00636252 + Force max component initial, final = 0.0352185 0.000826625 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.268037 (68.0415) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00232363 (0.589855) +Outpt time (%) = 0.00218296 (0.554146) +Other time (%) = 0.121388 (30.8145) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019 + 2334 2.8352047e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019 +Loop time of 0.00406694 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735734 -2213.33735734 -2213.33735734 + Force two-norm initial, final = 0.00636252 0.00636252 + Force max component initial, final = 0.000826625 0.000826625 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.271118 (6666.39) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00234747 (57.7207) +Outpt time (%) = 0.00218296 (53.6757) +Other time (%) = -0.271582 (-6677.79) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2150 ievent = 2 eb = 0.510137 dt_lo = 682.654 dt_hi/t_stop = 0.692151 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961 + 2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391 + 2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993 + 2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06 + 2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256 + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 +Loop time of 0.21236 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016 +Loop time of 0.099906 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.33571368 -2213.30796555 -2213.32310246 + Force two-norm initial, final = 69.414 0.339278 + Force max component initial, final = 6.49344 0.0317954 + Final line search alpha, max atom move = 0.0625 0.00198721 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.0958912 (95.9815) +Neigh time (%) = 0.00187802 (1.87979) +Comm time (%) = 0.000732183 (0.732873) +Outpt time (%) = 0 (0) +Other time (%) = 0.00140452 (1.40585) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512 + 2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429 + 2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576 + 2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24 + 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 +Loop time of 0.212406 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957 + 2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029 +Loop time of 0.0880959 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.95517292 -2213.31031713 -2213.32015716 + Force two-norm initial, final = 71.5879 0.294715 + Force max component initial, final = 6.37104 0.0683943 + Final line search alpha, max atom move = 0.0554122 0.00378988 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.0833347 (94.5954) +Neigh time (%) = 0.00278997 (3.16697) +Comm time (%) = 0.000695944 (0.789984) +Outpt time (%) = 0 (0) +Other time (%) = 0.0012753 (1.44763) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2260 9.7591056e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2270 1.0700457e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2280 5.2252916e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2290 2.8098041e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2300 1.1070944e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2310 5.3012734e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2320 1.9867557e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295 + 2330 9.4999949e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251 + 2340 2.491644e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469 + 2350 5.0778967e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438 + 2360 1.0560128e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788 + 2370 1.3637331e-07 -2213.337 -2213.337 -3383.4919 3383.4919 + 2380 3.892617e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086 + 2390 5.4537736e-08 -2213.3373 -2213.3373 -3383.409 3383.409 + 2400 9.9259257e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 2410 5.4193871e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961 + 2420 3.9789657e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074 + 2421 5.1601027e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024 +Loop time of 0.374077 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33736697 -2213.33736754 + Force two-norm initial, final = 0.33614 0.00586664 + Force max component initial, final = 0.0352185 0.00106919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.250754 (67.0328) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00216794 (0.579544) +Outpt time (%) = 0.00207829 (0.55558) +Other time (%) = 0.119076 (31.832) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024 + 2422 2.4104874e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024 +Loop time of 0.00408697 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736754 -2213.33736754 -2213.33736754 + Force two-norm initial, final = 0.00586664 0.00586664 + Force max component initial, final = 0.00106919 0.00106919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.253839 (6210.92) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00219297 (53.6577) +Outpt time (%) = 0.00207829 (50.8517) +Other time (%) = -0.254023 (-6215.43) + +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 +New event: t_hi = 2250 ievent = 3 eb = 0.510097 dt_lo = 910.147 dt_hi/t_stop = 0.922869 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118 + 2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118 + 2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308 + 2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344 + 2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037 + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 +Loop time of 0.212431 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 + 2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582 +Loop time of 0.093497 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.16331412 -2213.26738146 -2213.28689104 + Force two-norm initial, final = 71.4767 0.669929 + Force max component initial, final = 7.02007 0.0831658 + Final line search alpha, max atom move = 0.125 0.0103957 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.0896263 (95.8601) +Neigh time (%) = 0.00189686 (2.02879) +Comm time (%) = 0.000676394 (0.723438) +Outpt time (%) = 0 (0) +Other time (%) = 0.00129747 (1.38772) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37 + 2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628 + 2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448 + 2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37 + 2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415 + 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 +Loop time of 0.214259 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474 + 2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8 +Loop time of 0.0850289 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.30402277 -2213.26324137 -2213.28432503 + Force two-norm initial, final = 69.5028 0.508249 + Force max component initial, final = 5.94291 0.0632065 + Final line search alpha, max atom move = 0.0593964 0.00375424 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.0803876 (94.5415) +Neigh time (%) = 0.00278115 (3.27083) +Comm time (%) = 0.000656366 (0.771933) +Outpt time (%) = 0 (0) +Other time (%) = 0.00120378 (1.41573) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2360 9.7591045e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 2370 1.070044e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2380 5.2252323e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 2390 2.8096569e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 2400 1.1067973e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 2410 5.2954335e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 2420 1.9746741e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 + 2430 9.1286812e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299 + 2440 2.5000364e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648 + 2450 5.2831379e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164 + 2460 8.70274e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305 + 2470 1.1242747e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795 + 2480 3.4285908e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138 + 2490 8.773317e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515 + 2500 1.9870501e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085 + 2510 4.8522704e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177 + 2520 2.9546728e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797 + 2526 2.1091305e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903 +Loop time of 0.388144 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33738125 -2213.33738145 + Force two-norm initial, final = 0.33614 0.00385858 + Force max component initial, final = 0.0352185 0.000444334 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.257828 (66.4258) +Neigh time (%) = 0 (0) +Comm time (%) = 0.002285 (0.5887) +Outpt time (%) = 0.00209928 (0.54085) +Other time (%) = 0.125932 (32.4447) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2530 1.6684004e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2540 3.5995313e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2550 2.8154528e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2560 1.3192016e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2570 6.6139952e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2580 2.6495305e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2590 1.217781e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905 +Loop time of 0.145014 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738145 -2213.33738151 -2213.33738152 + Force two-norm initial, final = 0.00385858 0.00379201 + Force max component initial, final = 0.000444334 0.000439348 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.352585 (243.138) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0031178 (2.15) +Outpt time (%) = 0.00282431 (1.94761) +Other time (%) = -0.213513 (-147.236) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2350 ievent = 4 eb = 0.510119 dt_lo = 1137.72 dt_hi/t_stop = 1.15359 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362 + 1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335 + 1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424 + 1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674 + 1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637 + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 +Loop time of 0.211443 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 + 2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814 +Loop time of 0.0822179 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.14808077 -2213.2730201 -2213.29212813 + Force two-norm initial, final = 74.7844 0.851907 + Force max component initial, final = 8.2311 0.0704769 + Final line search alpha, max atom move = 0.0309644 0.00218227 + Iterations, force evaluations = 20 42 + +Pair time (%) = 0.0787721 (95.8089) +Neigh time (%) = 0.00187302 (2.27811) +Comm time (%) = 0.000595093 (0.723799) +Outpt time (%) = 0 (0) +Other time (%) = 0.000977755 (1.18922) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352 + 2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071 + 2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959 + 2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484 + 2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213 + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 +Loop time of 0.211968 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687 +Loop time of 0.0745409 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.00941605 -2213.27977877 -2213.29977306 + Force two-norm initial, final = 69.117 0.454844 + Force max component initial, final = 7.06582 0.048741 + Final line search alpha, max atom move = 0.083198 0.00405516 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.0712092 (95.5304) +Neigh time (%) = 0.00187683 (2.51786) +Comm time (%) = 0.00052309 (0.70175) +Outpt time (%) = 0 (0) +Other time (%) = 0.00093174 (1.24997) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713 + 2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568 + 2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484 + 2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568 + 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 +Loop time of 0.212386 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386 + 2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14 +Loop time of 0.0862191 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.69137845 -2210.75511062 -2210.77293329 + Force two-norm initial, final = 72.3267 0.691048 + Force max component initial, final = 7.2804 0.105579 + Final line search alpha, max atom move = 0.0655127 0.00691679 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.0826795 (95.8947) +Neigh time (%) = 0.00189495 (2.19783) +Comm time (%) = 0.000617266 (0.715927) +Outpt time (%) = 0 (0) +Other time (%) = 0.00102735 (1.19155) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2110 9.6005639e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2120 1.052717e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2130 5.1424838e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2140 2.7693558e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2150 1.0995733e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2160 5.4170995e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2170 2.3327422e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 + 2180 1.1064132e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223 + 2190 6.1227007e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812 + 2200 2.098825e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807 + 2210 1.0104659e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757 + 2220 3.5886828e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195 + 2230 4.2497701e-06 -2213.3305 -2213.3305 -3384.067 3384.067 + 2240 4.2760516e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565 + 2250 1.3158784e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846 + 2260 8.5832085e-09 -2213.336 -2213.336 -3383.5424 3383.5424 + 2270 3.6382649e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117 + 2280 1.9643524e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 + 2290 4.7433189e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462 + 2300 2.4333002e-09 -2213.337 -2213.337 -3383.4338 3383.4338 +Loop time of 0.448392 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773728 -2213.33699914 -2213.33699992 + Force two-norm initial, final = 0.333397 0.0212474 + Force max component initial, final = 0.0311417 0.00131666 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.290762 (64.8455) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00261259 (0.582658) +Outpt time (%) = 0.00253987 (0.56644) +Other time (%) = 0.152478 (34.0054) + +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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.337 -2213.337 -3383.4338 3383.4338 + 2310 3.8992737e-13 -2213.337 -2213.337 -3383.4338 3383.4338 + 2320 4.2756629e-12 -2213.337 -2213.337 -3383.4338 3383.4338 + 2330 2.0886582e-11 -2213.337 -2213.337 -3383.4338 3383.4338 + 2340 1.1250238e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 2350 4.4665245e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 2360 2.2081287e-09 -2213.337 -2213.337 -3383.4337 3383.4337 + 2370 9.5150577e-09 -2213.337 -2213.337 -3383.4333 3383.4333 + 2380 5.4001029e-08 -2213.337 -2213.337 -3383.431 3383.431 + 2390 1.3871428e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 + 2400 3.8887386e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 + 2410 1.2029409e-10 -2213.3373 -2213.3373 -3383.399 3383.399 + 2415 1.547394e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.263236 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33699992 -2213.33734529 -2213.33734555 + Force two-norm initial, final = 0.0212474 0.00710127 + Force max component initial, final = 0.00131666 0.000426206 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.459061 (174.392) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00406408 (1.54389) +Outpt time (%) = 0.00394964 (1.50042) +Other time (%) = -0.203839 (-77.4358) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2100 ievent = 0 eb = 2.51796 dt_lo = 8681.35 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757 + 2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581 + 2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306 + 2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53 + 2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21 + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 +Loop time of 0.211514 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 + 2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072 +Loop time of 0.08182 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.12267704 -2213.2993079 -2213.31055301 + Force two-norm initial, final = 73.6719 0.324483 + Force max component initial, final = 8.03812 0.0257237 + Final line search alpha, max atom move = 0.0625 0.00160773 + Iterations, force evaluations = 20 42 + +Pair time (%) = 0.0781698 (95.5388) +Neigh time (%) = 0.00185895 (2.272) +Comm time (%) = 0.0006001 (0.733439) +Outpt time (%) = 0 (0) +Other time (%) = 0.00119114 (1.4558) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998 + 2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968 + 2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969 + 2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225 + 2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744 + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 +Loop time of 0.209266 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506 +Loop time of 0.077503 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2037.78424643 -2213.2543139 -2213.2681526 + Force two-norm initial, final = 69.4439 0.554511 + Force max component initial, final = 6.1573 0.0799222 + Final line search alpha, max atom move = 0.111624 0.00892123 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.0730114 (94.2047) +Neigh time (%) = 0.00276709 (3.5703) +Comm time (%) = 0.000588179 (0.758911) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011363 (1.46614) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569 + 2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842 + 2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187 + 2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35 + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 +Loop time of 0.214569 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 + 2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316 +Loop time of 0.0826788 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.56833625 -2213.2818598 -2213.29571451 + Force two-norm initial, final = 71.3761 0.402399 + Force max component initial, final = 6.95671 0.0392624 + Final line search alpha, max atom move = 0.0625 0.0024539 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.0790489 (95.6096) +Neigh time (%) = 0.00187802 (2.27147) +Comm time (%) = 0.000594616 (0.719188) +Outpt time (%) = 0 (0) +Other time (%) = 0.00115728 (1.39973) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2260 9.6005257e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2270 1.0526578e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2280 5.1403721e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2290 2.7641214e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2300 1.089038e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2310 5.2135356e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119 + 2330 8.8560227e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978 + 2340 1.9095989e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553 + 2350 2.3705148e-05 -2213.3316 -2213.3316 -3383.603 3383.603 + 2360 1.6138695e-06 -2213.335 -2213.335 -3383.3374 3383.3374 + 2370 6.6559951e-07 -2213.3353 -2213.3353 -3383.524 3383.524 + 2380 1.9318761e-06 -2213.3363 -2213.3363 -3383.471 3383.471 + 2390 1.2006581e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805 + 2400 5.3402939e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602 + 2410 4.0145005e-07 -2213.3371 -2213.3371 -3383.397 3383.397 + 2420 4.5409487e-07 -2213.3374 -2213.3374 -3383.403 3383.403 + 2430 2.2479773e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859 + 2431 2.8448657e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928 +Loop time of 0.416281 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773728 -2213.33738746 -2213.33738772 + Force two-norm initial, final = 0.333397 0.00316633 + Force max component initial, final = 0.0311417 0.000309078 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.265204 (63.7079) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00231528 (0.556183) +Outpt time (%) = 0.00233293 (0.560421) +Other time (%) = 0.146429 (35.1755) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928 + 2432 7.0216378e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928 +Loop time of 0.00435209 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738772 -2213.33738772 -2213.33738772 + Force two-norm initial, final = 0.00316633 0.00316633 + Force max component initial, final = 0.000309078 0.000309078 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.268283 (6164.46) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00234127 (53.7964) +Outpt time (%) = 0.00233293 (53.6047) +Other time (%) = -0.268605 (-6171.86) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2250 ievent = 1 eb = 0.510098 dt_lo = 682.611 dt_hi/t_stop = 0.0450874 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667 + 2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362 + 2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548 + 2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562 + 2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837 + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 +Loop time of 0.209167 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 + 2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735 +Loop time of 0.0845821 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.91065761 -2213.21602866 -2213.23279686 + Force two-norm initial, final = 73.5102 0.783145 + Force max component initial, final = 8.01688 0.0647808 + Final line search alpha, max atom move = 0.125 0.0080976 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.0809309 (95.6833) +Neigh time (%) = 0.00187778 (2.22007) +Comm time (%) = 0.00061655 (0.728937) +Outpt time (%) = 0 (0) +Other time (%) = 0.00115681 (1.36767) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505 + 2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13 + 2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889 + 2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258 + 2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495 + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 +Loop time of 0.211369 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679 +Loop time of 0.0866332 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.99124741 -2213.2392051 -2213.25975052 + Force two-norm initial, final = 68.8194 0.665247 + Force max component initial, final = 7.0293 0.127807 + Final line search alpha, max atom move = 0.10665 0.0136307 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.0829365 (95.733) +Neigh time (%) = 0.00186801 (2.15623) +Comm time (%) = 0.000624895 (0.721311) +Outpt time (%) = 0 (0) +Other time (%) = 0.00120378 (1.38951) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728 + 2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291 + 2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439 + 2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231 + 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 +Loop time of 0.212485 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653 + 2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606 +Loop time of 0.104309 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.95593695 -2210.77269839 -2210.78801151 + Force two-norm initial, final = 73.6481 0.560941 + Force max component initial, final = 7.42008 0.150366 + Final line search alpha, max atom move = 0.0400459 0.00602154 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.100291 (96.1484) +Neigh time (%) = 0.00188804 (1.81004) +Comm time (%) = 0.000734329 (0.703995) +Outpt time (%) = 0 (0) +Other time (%) = 0.00139523 (1.33759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2410 9.6005641e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2420 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2430 5.1424926e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2440 2.7693775e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2450 1.099617e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2460 5.4179237e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2470 2.3337871e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042 + 2480 1.1013785e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228 + 2490 6.1253017e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821 + 2500 2.1056415e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812 + 2510 1.0080232e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771 + 2520 3.6019845e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204 + 2530 4.3744884e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635 + 2540 4.5617253e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707 + 2550 1.3216688e-07 -2213.3354 -2213.3354 -3383.592 3383.592 + 2560 1.1040999e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015 + 2570 4.5171567e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739 + 2580 8.763054e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695 + 2590 3.7569678e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514 + 2600 7.0751817e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178 +Loop time of 0.468577 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773728 -2213.33717149 -2213.33717347 + Force two-norm initial, final = 0.333397 0.015823 + Force max component initial, final = 0.0311417 0.000970452 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.291207 (62.1471) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00255442 (0.545143) +Outpt time (%) = 0.00261974 (0.559085) +Other time (%) = 0.172196 (36.7487) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2610 2.1624574e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2620 2.3711677e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2630 1.1582225e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2640 6.2365286e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2650 2.4716651e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178 + 2660 1.2133321e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177 + 2670 4.9880063e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175 + 2680 2.5453521e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161 + 2690 7.7896352e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119 + 2700 2.3520229e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2705 1.9937923e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955 +Loop time of 0.252814 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33717347 -2213.33737542 -2213.33738131 + Force two-norm initial, final = 0.015823 0.00300281 + Force max component initial, final = 0.000970452 0.000177552 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.445303 (176.139) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00396442 (1.56812) +Outpt time (%) = 0.0039134 (1.54794) +Other time (%) = -0.200367 (-79.2547) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2400 ievent = 2 eb = 2.51794 dt_lo = 26042.9 dt_hi/t_stop = 0.455467 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428 + 2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736 + 2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935 + 2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627 + 2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051 + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 +Loop time of 0.211804 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 + 2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997 +Loop time of 0.076524 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.4792315 -2213.26871696 -2213.28458155 + Force two-norm initial, final = 74.7387 0.378744 + Force max component initial, final = 8.23118 0.033671 + Final line search alpha, max atom move = 0.0625 0.00210444 + Iterations, force evaluations = 19 38 + +Pair time (%) = 0.0730753 (95.4933) +Neigh time (%) = 0.00185108 (2.41896) +Comm time (%) = 0.000540972 (0.706931) +Outpt time (%) = 0 (0) +Other time (%) = 0.00105667 (1.38084) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238 + 2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264 + 2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945 + 2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049 + 2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813 + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 +Loop time of 0.21175 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328 +Loop time of 0.08728 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.28976319 -2213.25810014 -2213.27945838 + Force two-norm initial, final = 70.832 0.640205 + Force max component initial, final = 6.24407 0.0921577 + Final line search alpha, max atom move = 0.117456 0.0108245 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.0825372 (94.5659) +Neigh time (%) = 0.0028131 (3.22307) +Comm time (%) = 0.000660419 (0.756667) +Outpt time (%) = 0 (0) +Other time (%) = 0.00126934 (1.45433) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655 + 2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495 + 2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594 + 2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677 + 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 +Loop time of 0.216019 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225 + 2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359 +Loop time of 0.075026 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.5253025 -2213.23910022 -2213.2565065 + Force two-norm initial, final = 72.9083 0.740445 + Force max component initial, final = 7.24121 0.0685478 + Final line search alpha, max atom move = 0.125 0.00856847 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.0714889 (95.2854) +Neigh time (%) = 0.00187325 (2.49681) +Comm time (%) = 0.000561714 (0.748692) +Outpt time (%) = 0 (0) +Other time (%) = 0.00110221 (1.4691) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2560 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2570 1.0526614e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2580 5.1404996e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2590 2.7644375e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2600 1.0896747e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2610 5.2259126e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198 + 2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114 + 2630 9.3118541e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892 + 2640 1.8193135e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484 + 2650 2.2007883e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117 + 2660 7.7275203e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363 + 2670 3.4976944e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809 + 2680 3.2424979e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578 + 2690 1.8154701e-07 -2213.3373 -2213.3373 -3383.465 3383.465 + 2700 5.1198658e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202 + 2710 5.2213755e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874 + 2720 4.9877574e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973 + 2730 1.1610547e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986 +Loop time of 0.432494 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773728 -2213.33738396 -2213.33738459 + Force two-norm initial, final = 0.333397 0.00304618 + Force max component initial, final = 0.0311417 0.000256333 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.264029 (61.0481) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0023725 (0.548563) +Outpt time (%) = 0.00220394 (0.509589) +Other time (%) = 0.163888 (37.8938) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986 + 2731 6.4988439e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986 +Loop time of 0.00444198 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738459 -2213.33738459 -2213.33738459 + Force two-norm initial, final = 0.00304618 0.00304618 + Force max component initial, final = 0.000256333 0.000256333 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.267114 (6013.41) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00239873 (54.0014) +Outpt time (%) = 0.00220394 (49.6162) +Other time (%) = -0.267275 (-6017.03) + +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 = 0 +Dangerous builds = 0 +New event: t_hi = 2550 ievent = 3 eb = 0.510142 dt_lo = 1365.32 dt_hi/t_stop = 0.607289 +Memory usage per processor = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083 + 2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513 + 2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371 + 2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523 + 2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498 + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 +Loop time of 0.211632 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 + 2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729 +Loop time of 0.0989971 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.48636155 -2213.27815625 -2213.29314284 + Force two-norm initial, final = 74.9637 0.374429 + Force max component initial, final = 8.26083 0.037228 + Final line search alpha, max atom move = 0.03125 0.00116337 + Iterations, force evaluations = 22 53 + +Pair time (%) = 0.0950572 (96.0202) +Neigh time (%) = 0.00188875 (1.90789) +Comm time (%) = 0.000726938 (0.734302) +Outpt time (%) = 0 (0) +Other time (%) = 0.00132418 (1.33759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973 + 2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143 + 2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715 + 2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063 + 2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554 + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 +Loop time of 0.212013 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413 +Loop time of 0.080328 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.59816426 -2213.21086997 -2213.23211955 + Force two-norm initial, final = 69.5484 0.542258 + Force max component initial, final = 7.12155 0.113353 + Final line search alpha, max atom move = 0.0470921 0.00533804 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.076766 (95.5657) +Neigh time (%) = 0.00187612 (2.33557) +Comm time (%) = 0.000560284 (0.697495) +Outpt time (%) = 0 (0) +Other time (%) = 0.00112557 (1.40122) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.13454 Mbytes +Step Temp PotEng pe Press press + 2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831 + 2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323 + 2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683 + 2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787 + 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 +Loop time of 0.213249 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.82119 Mbytes +Step Temp PotEng pe Press press + 2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59 + 2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052 +Loop time of 0.0931849 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.20409952 -2210.76617745 -2210.78746296 + Force two-norm initial, final = 73.1864 0.712523 + Force max component initial, final = 7.31833 0.0715418 + Final line search alpha, max atom move = 0.0365146 0.00261232 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.08937 (95.9061) +Neigh time (%) = 0.00189114 (2.02944) +Comm time (%) = 0.000638962 (0.685692) +Outpt time (%) = 0 (0) +Other time (%) = 0.00128484 (1.3788) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2710 9.6005648e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2720 1.0527184e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2730 5.1425357e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2740 2.7694844e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2750 1.0998325e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2760 5.4221117e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.1041 3386.1041 + 2780 1.1002165e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221 + 2790 6.1192604e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827 + 2800 2.1119022e-06 -2213.3194 -2213.3194 -3385.181 3385.181 + 2810 1.0029992e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773 + 2820 3.6031171e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218 + 2830 4.4577641e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627 + 2840 4.4799251e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666 + 2850 1.3090447e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893 + 2860 8.7905626e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453 + 2870 3.7503656e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149 + 2880 2.0141796e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518 + 2890 4.9354451e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475 + 2900 2.1700244e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456 +Loop time of 0.509415 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773728 -2213.33687236 -2213.33687551 + Force two-norm initial, final = 0.333397 0.024413 + Force max component initial, final = 0.0311417 0.00153235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.291481 (57.2189) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00255895 (0.502331) +Outpt time (%) = 0.00262618 (0.515529) +Other time (%) = 0.212748 (41.7633) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2910 5.1477204e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2920 5.6443948e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2930 2.7565362e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2940 1.4830853e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2950 5.8531782e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456 + 2960 2.82904e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454 + 2970 1.0772947e-08 -2213.3369 -2213.3369 -3383.445 3383.445 + 2980 5.0350438e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427 + 2990 1.7685491e-07 -2213.337 -2213.337 -3383.4352 3383.4352 + 3000 6.2717171e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082 + 3003 7.5555166e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987 +Loop time of 0.259491 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33687551 -2213.3373212 -2213.33734714 + Force two-norm initial, final = 0.024413 0.00696949 + Force max component initial, final = 0.00153235 0.000418265 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.442773 (170.631) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00395775 (1.5252) +Outpt time (%) = 0.00396013 (1.52612) +Other time (%) = -0.1912 (-73.6825) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2700 ievent = 4 eb = 2.51792 dt_lo = 43403.5 dt_hi/t_stop = 0.759111 +Memory usage per processor = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432 + 2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571 + 2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892 + 2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432 + 2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827 + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 +Loop time of 0.211978 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.3171 Mbytes +Step Temp PotEng pe Press press + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 + 2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23 +Loop time of 0.097168 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.91907286 -2213.27375914 -2213.28237237 + Force two-norm initial, final = 74.278 0.412714 + Force max component initial, final = 8.14127 0.035698 + Final line search alpha, max atom move = 0.0625 0.00223112 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.0932915 (96.0106) +Neigh time (%) = 0.0018549 (1.90896) +Comm time (%) = 0.000716686 (0.737575) +Outpt time (%) = 0 (0) +Other time (%) = 0.00130486 (1.3429) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056 + 2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245 + 2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461 + 2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677 + 2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404 + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 +Loop time of 0.209945 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.3171 Mbytes +Step Temp PotEng pe Press press + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167 +Loop time of 0.0747912 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.98324884 -2213.21694985 -2213.23847022 + Force two-norm initial, final = 69.705 0.712831 + Force max component initial, final = 6.1533 0.0834477 + Final line search alpha, max atom move = 0.11952 0.00997371 + Iterations, force evaluations = 20 37 + +Pair time (%) = 0.070261 (93.9429) +Neigh time (%) = 0.00281 (3.75713) +Comm time (%) = 0.000601053 (0.803642) +Outpt time (%) = 0 (0) +Other time (%) = 0.00111914 (1.49635) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.63045 Mbytes +Step Temp PotEng pe Press press + 2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109 + 2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84 + 2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215 + 2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553 + 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 +Loop time of 0.214497 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.3171 Mbytes +Step Temp PotEng pe Press press + 2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402 + 2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833 +Loop time of 0.0824969 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.19932988 -2213.24585024 -2213.26262303 + Force two-norm initial, final = 71.3078 0.520132 + Force max component initial, final = 6.9861 0.0761579 + Final line search alpha, max atom move = 0.051012 0.00388497 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.0788634 (95.5956) +Neigh time (%) = 0.001858 (2.2522) +Comm time (%) = 0.000586987 (0.711526) +Outpt time (%) = 0 (0) +Other time (%) = 0.00118852 (1.44068) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.12636 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2860 9.6005241e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 2870 1.0526555e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 2880 5.1402866e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 2890 2.7639093e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2900 1.0886106e-07 -2213.3078 -2213.3078 -3386.2499 3386.2499 + 2910 5.2052169e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2920 1.9314694e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123 + 2930 8.5232104e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038 + 2940 1.970672e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613 + 2950 2.4016783e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191 + 2960 7.8939411e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306 + 2970 1.3352676e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378 + 2980 4.022403e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222 + 2990 1.6431813e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765 + 3000 1.5182732e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 3010 5.9110031e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 3018 3.0428341e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.425164 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773728 -2213.33738367 -2213.33738403 + Force two-norm initial, final = 0.333397 0.00413808 + Force max component initial, final = 0.0311417 0.000340584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.24647 (57.9706) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220871 (0.519496) +Outpt time (%) = 0.00208807 (0.491121) +Other time (%) = 0.174397 (41.0188) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.12636 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 + 3019 1.1992881e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.0045321 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738403 -2213.33738403 -2213.33738403 + Force two-norm initial, final = 0.00413808 0.00413808 + Force max component initial, final = 0.000340584 0.000340584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.249523 (5505.69) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00223565 (49.3293) +Outpt time (%) = 0.00208807 (46.0729) +Other time (%) = -0.249315 (-5501.09) + +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: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2850 ievent = 5 eb = 0.510123 dt_lo = 2047.92 dt_hi/t_stop = 0.910933 +Memory usage per processor = 7.12636 Mbytes +Step Temp PotEng pe Press press + 2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283 + 2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213 + 2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299 + 2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728 + 2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205 + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 +Loop time of 0.209396 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.81301 Mbytes +Step Temp PotEng pe Press press + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 + 2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173 +Loop time of 0.0903831 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.61528193 -2213.27123209 -2213.28737548 + Force two-norm initial, final = 73.3567 0.388733 + Force max component initial, final = 8.01811 0.0459897 + Final line search alpha, max atom move = 0.0625 0.00287436 + Iterations, force evaluations = 21 48 + +Pair time (%) = 0.0866072 (95.8224) +Neigh time (%) = 0.00186682 (2.06545) +Comm time (%) = 0.000670671 (0.742032) +Outpt time (%) = 0 (0) +Other time (%) = 0.00123835 (1.37011) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.12636 Mbytes +Step Temp PotEng pe Press press + 2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895 + 2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111 + 2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747 + 2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236 + 2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943 + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 +Loop time of 0.210675 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.81301 Mbytes +Step Temp PotEng pe Press press + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 + 2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437 +Loop time of 0.080091 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2039.67576346 -2213.30405916 -2213.31765141 + Force two-norm initial, final = 68.237 0.34193 + Force max component initial, final = 6.96146 0.0383874 + Final line search alpha, max atom move = 0.0625 0.00239921 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.0765316 (95.5559) +Neigh time (%) = 0.00186396 (2.3273) +Comm time (%) = 0.00056529 (0.70581) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011301 (1.41103) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.12636 Mbytes +Step Temp PotEng pe Press press + 2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895 + 2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043 + 2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715 + 2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206 + 2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989 + 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 +Loop time of 0.211521 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.81301 Mbytes +Step Temp PotEng pe Press press + 3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718 + 3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157 +Loop time of 0.111166 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.73019478 -2210.74931671 -2210.76347198 + Force two-norm initial, final = 71.9335 1.03445 + Force max component initial, final = 7.31847 0.102996 + Final line search alpha, max atom move = 0.0467856 0.00481873 + Iterations, force evaluations = 24 59 + +Pair time (%) = 0.107023 (96.2736) +Neigh time (%) = 0.00188613 (1.69668) +Comm time (%) = 0.000809669 (0.728343) +Outpt time (%) = 0 (0) +Other time (%) = 0.00144672 (1.30141) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.62227 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 3010 9.6005608e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 3020 1.0527121e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 3030 5.1423111e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 3040 2.7689269e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 3050 1.0987034e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 3060 5.3997032e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194 + 3070 2.2951771e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049 + 3080 1.0986519e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282 + 3090 6.1282435e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822 + 3100 2.0927775e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815 + 3110 1.0226156e-05 -2213.324 -2213.324 -3384.7741 3384.7741 + 3120 3.5803277e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177 + 3130 4.2017082e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662 + 3140 4.2868621e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572 + 3150 1.3052273e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849 + 3160 8.579314e-09 -2213.336 -2213.336 -3383.5422 3383.5422 + 3170 3.6447755e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118 + 3180 1.9654922e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505 + 3190 4.7369727e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463 + 3200 2.4346791e-09 -2213.337 -2213.337 -3383.4338 3383.4338 +Loop time of 0.515243 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30773728 -2213.33699892 -2213.3369997 + Force two-norm initial, final = 0.333397 0.0212534 + Force max component initial, final = 0.0311417 0.0013171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.291658 (56.6058) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00266671 (0.517564) +Outpt time (%) = 0.00266695 (0.51761) +Other time (%) = 0.218252 (42.359) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.62227 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2213.337 -2213.337 -3383.4338 3383.4338 + 3210 3.9014833e-13 -2213.337 -2213.337 -3383.4338 3383.4338 + 3220 4.2780853e-12 -2213.337 -2213.337 -3383.4338 3383.4338 + 3230 2.0898398e-11 -2213.337 -2213.337 -3383.4338 3383.4338 + 3240 1.1256563e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 3250 4.4689524e-10 -2213.337 -2213.337 -3383.4338 3383.4338 + 3260 2.2091643e-09 -2213.337 -2213.337 -3383.4337 3383.4337 + 3270 9.5148761e-09 -2213.337 -2213.337 -3383.4333 3383.4333 + 3280 5.4015963e-08 -2213.337 -2213.337 -3383.431 3383.431 + 3290 1.3899385e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248 + 3300 3.8947318e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055 + 3310 1.2004428e-10 -2213.3373 -2213.3373 -3383.399 3383.399 + 3315 1.5451676e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.302947 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3369997 -2213.33734538 -2213.33734564 + Force two-norm initial, final = 0.0212534 0.00709388 + Force max component initial, final = 0.0013171 0.000425677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.460611 (152.043) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00421596 (1.39165) +Outpt time (%) = 0.00406313 (1.3412) +Other time (%) = -0.165943 (-54.7763) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 3000 ievent = 6 eb = 2.51797 dt_lo = 60770 dt_hi/t_stop = 1.06276 +Memory usage per processor = 7.62227 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076 + 2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009 + 2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886 + 2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83 + 2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785 + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 +Loop time of 0.211844 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 + 2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709 +Loop time of 0.0919111 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2041.31789902 -2213.28422472 -2213.29448217 + Force two-norm initial, final = 68.862 0.487868 + Force max component initial, final = 6.57875 0.0890506 + Final line search alpha, max atom move = 0.0465056 0.00414135 + Iterations, force evaluations = 23 48 + +Pair time (%) = 0.0882728 (96.0415) +Neigh time (%) = 0.0018549 (2.01814) +Comm time (%) = 0.000678778 (0.738516) +Outpt time (%) = 0 (0) +Other time (%) = 0.00110459 (1.20181) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984 + 2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553 + 2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356 + 2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721 + 2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398 + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 +Loop time of 0.211295 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 + 2373 2194.0899 -2213.3023 -2213.3023 11676.69 -11676.69 +Loop time of 0.087687 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.31025938 -2213.28916147 -2213.30228132 + Force two-norm initial, final = 70.838 0.447832 + Force max component initial, final = 5.94692 0.0972912 + Final line search alpha, max atom move = 0.0833 0.00810436 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.083148 (94.8236) +Neigh time (%) = 0.00279069 (3.18256) +Comm time (%) = 0.00067997 (0.775451) +Outpt time (%) = 0 (0) +Other time (%) = 0.00106835 (1.21837) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265 + 2360 2178.8044 -2029.2369 -2029.2369 14480.577 -14480.577 + 2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248 + 2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655 + 2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948 + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 +Loop time of 0.212121 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098 +Loop time of 0.06757 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.69182846 -2213.25123783 -2213.27219136 + Force two-norm initial, final = 69.8287 0.506331 + Force max component initial, final = 6.73373 0.104101 + Final line search alpha, max atom move = 0.0869152 0.00904798 + Iterations, force evaluations = 20 32 + +Pair time (%) = 0.0643415 (95.2221) +Neigh time (%) = 0.00187182 (2.7702) +Comm time (%) = 0.000472784 (0.699695) +Outpt time (%) = 0 (0) +Other time (%) = 0.000883818 (1.308) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296 + 2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831 + 2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944 + 2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887 + 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 +Loop time of 0.212273 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.83754 Mbytes +Step Temp PotEng pe Press press + 2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854 + 2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804 +Loop time of 0.0971529 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.89224439 -2213.29522014 -2213.30468666 + Force two-norm initial, final = 68.3686 0.299711 + Force max component initial, final = 6.63573 0.0331461 + Final line search alpha, max atom move = 0.0625 0.00207163 + Iterations, force evaluations = 24 51 + +Pair time (%) = 0.0924053 (95.1132) +Neigh time (%) = 0.00278211 (2.86364) +Comm time (%) = 0.00074482 (0.766646) +Outpt time (%) = 0 (0) +Other time (%) = 0.0012207 (1.25648) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2460 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2470 1.5334505e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2480 7.4876737e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2490 4.0249417e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2500 1.5834968e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2510 7.5314625e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2520 2.741048e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 + 2530 1.1409206e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237 + 2540 2.5881397e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134 + 2550 3.9766211e-05 -2213.3321 -2213.3321 -3384.071 3384.071 + 2560 1.6186199e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588 + 2570 4.1187521e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904 + 2580 1.9965242e-06 -2213.3365 -2213.3365 -3383.785 3383.785 + 2590 7.2334629e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517 + 2600 8.096144e-09 -2213.3373 -2213.3373 -3383.28 3383.28 + 2610 5.2306831e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649 + 2620 9.0423165e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776 +Loop time of 0.453212 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29571451 -2213.33738303 -2213.33738317 + Force two-norm initial, final = 0.402399 0.00334354 + Force max component initial, final = 0.0392624 0.000328891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.250289 (55.2256) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00235343 (0.519278) +Outpt time (%) = 0.00205326 (0.453046) +Other time (%) = 0.198516 (43.802) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776 + 2621 7.8295939e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776 +Loop time of 0.00479698 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738317 -2213.33738317 -2213.33738317 + Force two-norm initial, final = 0.00334354 0.00334354 + Force max component initial, final = 0.000328891 0.000328891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.25337 (5281.86) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00237966 (49.6074) +Outpt time (%) = 0.00205326 (42.8032) +Other time (%) = -0.253006 (-5274.27) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2450 ievent = 0 eb = 0.510094 dt_lo = 455.071 dt_hi/t_stop = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777 + 2460 2383.936 -2038.8713 -2038.8713 14155.622 -14155.622 + 2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785 + 2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965 + 2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101 + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 +Loop time of 0.212477 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 + 2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172 +Loop time of 0.077215 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.05896934 -2213.29262446 -2213.3096378 + Force two-norm initial, final = 71.8207 0.346931 + Force max component initial, final = 6.04087 0.0350838 + Final line search alpha, max atom move = 0.0604488 0.00212077 + Iterations, force evaluations = 22 38 + +Pair time (%) = 0.0726895 (94.1392) +Neigh time (%) = 0.0028038 (3.63117) +Comm time (%) = 0.000585318 (0.758037) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011363 (1.47161) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44 + 2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395 + 2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622 + 2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588 + 2540 2343.9039 -2025.8956 -2025.8956 18209.282 -18209.282 + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 +Loop time of 0.212919 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 + 2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778 +Loop time of 0.0921619 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.43312998 -2213.29338249 -2213.315402 + Force two-norm initial, final = 70.1299 0.65939 + Force max component initial, final = 6.75773 0.0560903 + Final line search alpha, max atom move = 0.125 0.00701129 + Iterations, force evaluations = 23 48 + +Pair time (%) = 0.0883117 (95.8223) +Neigh time (%) = 0.00186324 (2.0217) +Comm time (%) = 0.000673056 (0.730297) +Outpt time (%) = 0 (0) +Other time (%) = 0.00131392 (1.42567) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031 + 2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123 + 2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883 + 2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235 + 2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946 + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 +Loop time of 0.214425 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 + 2621 2382.1481 -2213.2596 -2213.2596 12988.89 -12988.89 +Loop time of 0.0777352 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.44102699 -2213.24013596 -2213.25957808 + Force two-norm initial, final = 73.0229 1.02594 + Force max component initial, final = 7.04465 0.0948448 + Final line search alpha, max atom move = 0.123569 0.0117199 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.0741959 (95.4469) +Neigh time (%) = 0.00190187 (2.44659) +Comm time (%) = 0.000537157 (0.691009) +Outpt time (%) = 0 (0) +Other time (%) = 0.0011003 (1.41545) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669 + 2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7 + 2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917 + 2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59 + 2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473 + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 +Loop time of 0.216656 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2672 2465.3981 -2212.7655 -2212.7655 13750.594 -13750.594 +Loop time of 0.0962322 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.91738772 -2212.7518951 -2212.76546591 + Force two-norm initial, final = 71.0059 0.700882 + Force max component initial, final = 6.54878 0.103194 + Final line search alpha, max atom move = 0.125 0.0128992 + Iterations, force evaluations = 22 51 + +Pair time (%) = 0.0923607 (95.977) +Neigh time (%) = 0.00187802 (1.95155) +Comm time (%) = 0.00069809 (0.725422) +Outpt time (%) = 0 (0) +Other time (%) = 0.00129533 (1.34604) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14266 ave 14266 max 14266 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14266 +Ave neighs/atom = 27.9178 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.64681 Mbytes +Step Temp PotEng pe Press press + 2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884 + 2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285 + 2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434 + 2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597 + 2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319 +Loop time of 0.213057 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.33345 Mbytes +Step Temp PotEng pe Press press + 2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319 + 2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948 +Loop time of 0.0703561 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.19653006 -2213.20835114 -2213.22889351 + Force two-norm initial, final = 75.1987 0.530036 + Force max component initial, final = 8.51211 0.0541312 + Final line search alpha, max atom move = 0.0625 0.0033832 + Iterations, force evaluations = 19 33 + +Pair time (%) = 0.0660086 (93.8206) +Neigh time (%) = 0.00282598 (4.01667) +Comm time (%) = 0.000516891 (0.734679) +Outpt time (%) = 0 (0) +Other time (%) = 0.0010047 (1.42801) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2710 1.398567e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2720 1.533447e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2730 7.4875508e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2740 4.0246369e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2750 1.5828818e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2760 7.5194113e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2770 2.7164561e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945 + 2780 1.0700902e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261 + 2790 2.5146355e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796 + 2800 4.3452267e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316 + 2810 1.3473112e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125 + 2820 3.7884298e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341 + 2830 1.4739216e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877 + 2840 5.0480035e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083 + 2850 1.1384614e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983 + 2860 8.1833858e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2870 1.0312827e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084 + 2874 2.6502485e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515 +Loop time of 0.47801 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29571451 -2213.33738081 -2213.33738121 + Force two-norm initial, final = 0.402399 0.00367139 + Force max component initial, final = 0.0392624 0.000342469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.257496 (53.8683) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00251865 (0.526904) +Outpt time (%) = 0.00236893 (0.495581) +Other time (%) = 0.215626 (45.1092) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515 + 2875 9.440308e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515 +Loop time of 0.00487494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738121 -2213.33738121 -2213.33738121 + Force two-norm initial, final = 0.00367139 0.00367139 + Force max component initial, final = 0.000342469 0.000342469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.260606 (5345.83) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00254536 (52.213) +Outpt time (%) = 0.00236893 (48.5939) +Other time (%) = -0.260645 (-5346.63) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2700 ievent = 1 eb = 0.510119 dt_lo = 1023.95 dt_hi/t_stop = 0.617344 +Memory usage per processor = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142 + 2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187 + 2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361 + 2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319 + 2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662 + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 +Loop time of 0.216986 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 + 2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326 +Loop time of 0.0943689 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.2958013 -2213.26847822 -2213.28375972 + Force two-norm initial, final = 73.0431 0.766912 + Force max component initial, final = 7.0471 0.106827 + Final line search alpha, max atom move = 0.125 0.0133534 + Iterations, force evaluations = 23 49 + +Pair time (%) = 0.0904758 (95.8746) +Neigh time (%) = 0.00188684 (1.99943) +Comm time (%) = 0.000687838 (0.728881) +Outpt time (%) = 0 (0) +Other time (%) = 0.00131845 (1.39713) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111 + 2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714 + 2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927 + 2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548 + 2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703 + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 +Loop time of 0.215282 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 + 2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766 +Loop time of 0.104732 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.59781924 -2213.27199299 -2213.28472232 + Force two-norm initial, final = 70.0792 0.534165 + Force max component initial, final = 6.75299 0.0470826 + Final line search alpha, max atom move = 0.0625 0.00294266 + Iterations, force evaluations = 24 56 + +Pair time (%) = 0.100661 (96.1132) +Neigh time (%) = 0.00189686 (1.81116) +Comm time (%) = 0.000762463 (0.728014) +Outpt time (%) = 0 (0) +Other time (%) = 0.00141144 (1.34767) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21 + 2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654 + 2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021 + 2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413 + 2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527 + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 +Loop time of 0.213716 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 + 2873 2248.4655 -2213.289 -2213.289 12047.303 -12047.303 +Loop time of 0.088064 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.04345503 -2213.28086894 -2213.28896909 + Force two-norm initial, final = 71.6733 0.514386 + Force max component initial, final = 6.03009 0.0515245 + Final line search alpha, max atom move = 0.125 0.00644056 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.0833104 (94.6021) +Neigh time (%) = 0.00281215 (3.1933) +Comm time (%) = 0.000684261 (0.777005) +Outpt time (%) = 0 (0) +Other time (%) = 0.00125718 (1.42758) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704 + 2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212 + 2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316 + 2880 2360.2694 -2036.9049 -2036.9049 14741.351 -14741.351 + 2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725 + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 +Loop time of 0.213406 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447 +Loop time of 0.077879 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.02657756 -2213.2771191 -2213.29235679 + Force two-norm initial, final = 69.864 0.559419 + Force max component initial, final = 6.73888 0.0558331 + Final line search alpha, max atom move = 0.125 0.00697914 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.0733845 (94.229) +Neigh time (%) = 0.00280809 (3.60572) +Comm time (%) = 0.000585556 (0.75188) +Outpt time (%) = 0 (0) +Other time (%) = 0.00110078 (1.41345) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.14272 Mbytes +Step Temp PotEng pe Press press + 2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626 + 2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336 + 2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899 + 2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746 + 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 +Loop time of 0.213082 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.82936 Mbytes +Step Temp PotEng pe Press press + 2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297 + 2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459 +Loop time of 0.0861769 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2038.6338828 -2213.25079851 -2213.26696085 + Force two-norm initial, final = 67.626 0.410783 + Force max component initial, final = 6.58942 0.0411416 + Final line search alpha, max atom move = 0.0625 0.00257135 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.0823975 (95.6144) +Neigh time (%) = 0.00190496 (2.21053) +Comm time (%) = 0.000620842 (0.720428) +Outpt time (%) = 0 (0) +Other time (%) = 0.0012536 (1.45469) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14260 ave 14260 max 14260 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14260 +Ave neighs/atom = 27.9061 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2960 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2970 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2980 7.4876808e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2990 4.024959e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 3000 1.58353e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 3010 7.5319465e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 3020 2.7406433e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954 + 3030 1.1202954e-05 -2213.3018 -2213.3018 -3386.025 3386.025 + 3040 2.4958601e-05 -2213.3121 -2213.3121 -3384.155 3384.155 + 3050 4.1084197e-05 -2213.332 -2213.332 -3384.0447 3384.0447 + 3060 1.852565e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743 + 3070 4.0967286e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666 + 3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947 + 3090 1.0906706e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996 + 3100 9.2785564e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363 + 3110 4.9925033e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814 + 3117 6.1950611e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.470635 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29571451 -2213.33738375 -2213.33738388 + Force two-norm initial, final = 0.402399 0.00355547 + Force max component initial, final = 0.0392624 0.000471793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.247117 (52.5071) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00240564 (0.511149) +Outpt time (%) = 0.00218701 (0.464694) +Other time (%) = 0.218926 (46.5171) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869 + 3118 8.8536309e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.00498199 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738388 -2213.33738388 -2213.33738388 + Force two-norm initial, final = 0.00355547 0.00355547 + Force max component initial, final = 0.000471793 0.000471793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.250236 (5022.8) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00243187 (48.8132) +Outpt time (%) = 0.00218701 (43.8984) +Other time (%) = -0.249872 (-5015.51) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +New event: t_hi = 2950 ievent = 2 eb = 0.510096 dt_lo = 1592.76 dt_hi/t_stop = 0.960313 +Memory usage per processor = 5.63863 Mbytes +Step Temp PotEng pe Press press + 2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294 + 2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747 + 2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398 + 2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51 + 2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344 + 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 +Loop time of 0.213166 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.32528 Mbytes +Step Temp PotEng pe Press press + 3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289 + 3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862 +Loop time of 0.079931 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.090504 -2213.23406239 -2213.25337165 + Force two-norm initial, final = 71.2715 0.432516 + Force max component initial, final = 5.99051 0.0906365 + Final line search alpha, max atom move = 0.0561721 0.00509124 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.0762944 (95.4503) +Neigh time (%) = 0.00188303 (2.35582) +Comm time (%) = 0.00057745 (0.722435) +Outpt time (%) = 0 (0) +Other time (%) = 0.00117612 (1.47142) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 2 +Dangerous builds = 0 +Loop time of 47.5346 on 1 procs for 21 steps with 511 atoms + +TAD stats: + NEB time (%) = 13.5804 (28.5696) + Dynamics time (%) = 23.0575 (48.5067) + Quench time (%) = 9.51266 (20.0121) + Comm time (%) = 0 (0) + Output time (%) = 0.0136609 (0.0287389) + Other time (%) = 1.36845 (2.87886) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 280 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.1.1Jan11.linux.3 b/examples/tad/log.tad.1.1Jan11.linux.3 new file mode 100644 index 0000000000..a9e53803b7 --- /dev/null +++ b/examples/tad/log.tad.1.1Jan11.linux.3 @@ -0,0 +1,2868 @@ +LAMMPS (8 Jan 2011) +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 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 = 1.70934 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 4.15518 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 4.02499 (96.8669) +Neigh time (%) = 0.054765 (1.31799) +Comm time (%) = 0.0143263 (0.344783) +Outpt time (%) = 0.00130272 (0.0313517) +Other time (%) = 0.0597923 (1.43898) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.1126 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 0.0958011 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 (%) = 0.0917425 (95.7635) +Neigh time (%) = 0.00187516 (1.95735) +Comm time (%) = 0.00069356 (0.723958) +Outpt time (%) = 0.00019598 (0.20457) +Other time (%) = 0.0012939 (1.35061) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 + 1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379 + 1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138 + 1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792 + 1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574 + 1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018 + 1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011 + 1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305 + 1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155 + 1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558 + 1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579 + 1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492 + 1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099 + 1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377 + 1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491 + 1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897 + 1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886 + 1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974 + 1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374 + 1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786 + 1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581 +Loop time of 0.343086 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.17179809 -2213.29319585 -2213.29085797 + Force two-norm initial, final = 11.6554 0.335826 + Force max component initial, final = 6.62337 0.0362959 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.30511 (88.9312) +Neigh time (%) = 0.00186396 (0.543291) +Comm time (%) = 0.0025568 (0.745236) +Outpt time (%) = 0.00212836 (0.620358) +Other time (%) = 0.0314264 (9.15993) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585 + 1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579 + 1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557 + 1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451 + 1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124 + 1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473 + 1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135 + 1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611 + 1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489 + 1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284 + 1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386 + 1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452 + 1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006 + 1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272 +Loop time of 0.273252 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29085797 -2213.23820957 -2213.23875112 + Force two-norm initial, final = 0.335826 0.00809973 + Force max component initial, final = 0.0362959 0.000736646 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.539456 (197.421) +Neigh time (%) = 0.00186396 (0.682138) +Comm time (%) = 0.00458384 (1.67751) +Outpt time (%) = 0.00369549 (1.35241) +Other time (%) = -0.276347 (-101.133) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 + 1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976 + 1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952 + 1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849 + 1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283 + 1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217 + 1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662 + 1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91 + 1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284 + 1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473 + 1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927 + 1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391 + 1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619 + 1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188 + 1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966 + 1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581 + 1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859 + 1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.284523 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78775693 -2212.82728644 -2212.827288 + Force two-norm initial, final = 0.997487 0.00937149 + Force max component initial, final = 0.231841 0.00102351 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.250792 (88.1448) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00204301 (0.718047) +Outpt time (%) = 0.00173378 (0.609364) +Other time (%) = 0.029954 (10.5278) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767 + 1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.00360107 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.827288 -2212.827288 -2212.827288 + Force two-norm initial, final = 0.00937371 0.00937371 + Force max component initial, final = 0.00102355 0.00102355 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.253979 (7052.87) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00206709 (57.402) +Outpt time (%) = 0.00173378 (48.1462) +Other time (%) = -0.254179 (-7058.41) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 + 1960 8.0693608e-08 -2209.3762 -2209.3762 -3142.2257 3142.2257 + 1970 8.8464013e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526 + 1980 4.3168582e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055 + 1990 2.3126606e-05 -2209.3902 -2209.3902 -3145.9263 3145.9263 + 2000 8.9819021e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676 + 2010 0.0004015157 -2209.6209 -2209.6209 -3207.9128 3207.9128 + 2020 0.0011726102 -2210.098 -2210.098 -3344.7411 3344.7411 + 2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137 + 2040 0.00078571944 -2211.5357 -2211.5357 -3446.0011 3446.0011 + 2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58 + 2060 0.00024646573 -2212.3642 -2212.3642 -3493.4062 3493.4062 + 2070 7.9785052e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533 + 2080 0.00014139967 -2211.6501 -2211.6501 -3498.8228 3498.8228 + 2090 8.8179032e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701 + 2100 5.8559984e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113 + 2110 5.9613297e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939 + 2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555 + 2130 2.15948e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272 + 2140 1.1837743e-07 -2211.358 -2211.358 -3476.0878 3476.0878 + 2150 6.0160578e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638 +Loop time of 0.350684 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.37612153 -2211.33982433 -2211.33982433 + Force two-norm initial, final = 9.66579 0.127962 + Force max component initial, final = 5.33469 0.0713942 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.299087 (85.2867) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00250626 (0.714676) +Outpt time (%) = 0.00215793 (0.615348) +Other time (%) = 0.0469332 (13.3833) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638 + 2160 1.4142545e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639 + 2170 1.5504996e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647 + 2180 7.5673932e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681 + 2190 4.0578392e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868 + 2200 1.5811851e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548 + 2210 7.1748312e-08 -2211.3398 -2211.3398 -3473.794 3473.794 + 2220 2.1504753e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973 + 2230 1.4681949e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351 + 2240 1.5319082e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509 + 2250 3.8051513e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759 + 2260 3.1536333e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038 + 2263 7.4362784e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686 +Loop time of 0.203007 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.33982433 -2211.31748496 -2211.31741582 + Force two-norm initial, final = 0.127962 0.00946178 + Force max component initial, final = 0.0713942 0.00261171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.47108 (232.051) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00391626 (1.92913) +Outpt time (%) = 0.00333667 (1.64362) +Other time (%) = -0.275326 (-135.624) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 + 2360 9.4000423e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237 + 2370 1.0306235e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212 + 2380 5.0314563e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106 + 2390 2.7020249e-07 -2212.7805 -2212.7805 -3607.352 3607.352 + 2400 1.0587637e-06 -2212.781 -2212.781 -3607.1382 3607.1382 + 2410 4.9426762e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444 + 2420 1.6547054e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273 + 2430 3.914798e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604 + 2440 2.5999101e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477 + 2450 1.9911879e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891 + 2460 1.0451859e-05 -2212.825 -2212.825 -3537.3626 3537.3626 + 2470 1.2480972e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046 + 2480 1.3635299e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031 + 2490 2.8545513e-07 -2212.827 -2212.827 -3538.2063 3538.2063 + 2500 4.1826271e-08 -2212.827 -2212.827 -3538.3754 3538.3754 + 2510 2.2559025e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749 + 2520 3.6130989e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302 + 2527 2.7240089e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483 +Loop time of 0.316772 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78036281 -2212.82727357 -2212.82727535 + Force two-norm initial, final = 1.04323 0.00967123 + Force max component initial, final = 0.23682 0.00197849 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.267196 (84.3498) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220013 (0.694546) +Outpt time (%) = 0.0018177 (0.573821) +Other time (%) = 0.0455577 (14.3819) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2530 6.5117586e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2540 1.9545186e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2550 1.6784067e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2560 7.7533925e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482 + 2570 4.0273163e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478 + 2580 1.572801e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465 + 2584 2.9457225e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449 +Loop time of 0.104837 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727535 -2212.82727544 -2212.82727546 + Force two-norm initial, final = 0.010164 0.00999437 + Force max component initial, final = 0.00221896 0.00221473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.355003 (338.623) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00290513 (2.77109) +Outpt time (%) = 0.00243402 (2.32171) +Other time (%) = -0.255505 (-243.716) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 + 2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554 + 2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719 + 2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377 + 2840 3.0146992e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621 + 2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417 + 2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904 + 2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773 + 2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277 + 2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378 + 2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023 + 2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.8179 3480.8179 + 2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632 + 2930 0.00024444952 -2211.5607 -2211.5607 -3445.2075 3445.2075 + 2940 1.2317245e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284 + 2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261 + 2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589 + 2970 1.669058e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058 + 2980 4.4074838e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467 + 2990 1.5269424e-06 -2211.284 -2211.284 -3473.9852 3473.9852 + 3000 8.0527695e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674 +Loop time of 0.36948 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.84830982 -2211.29722847 -2211.29722847 + Force two-norm initial, final = 11.0399 0.0851206 + Force max component initial, final = 6.46908 0.0426169 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.299862 (81.1578) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00244427 (0.661543) +Outpt time (%) = 0.00216866 (0.586948) +Other time (%) = 0.0650053 (17.5937) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3010 6.2579994e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3020 6.8608861e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668 + 3030 3.3485511e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645 + 3040 1.7956401e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519 + 3050 6.9975604e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058 + 3060 3.1771833e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753 + 3070 9.5376118e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213 + 3080 9.2928519e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887 + 3090 1.46176e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725 + 3100 2.7727434e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436 + 3105 3.4708896e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206 +Loop time of 0.197096 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.29722847 -2211.28141339 -2211.28152071 + Force two-norm initial, final = 0.0851206 0.00924307 + Force max component initial, final = 0.0426169 0.00347619 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.459618 (233.195) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00376678 (1.91114) +Outpt time (%) = 0.00321007 (1.62868) +Other time (%) = -0.269498 (-136.734) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7465 -2212.7465 -3601.6034 3601.6034 + 1660 9.4000614e-10 -2212.7465 -2212.7465 -3601.6032 3601.6032 + 1670 1.0306268e-08 -2212.7466 -2212.7466 -3601.6008 3601.6008 + 1680 5.0314608e-08 -2212.7466 -2212.7466 -3601.5904 3601.5904 + 1690 2.7020746e-07 -2212.7467 -2212.7467 -3601.5334 3601.5334 + 1700 1.0586915e-06 -2212.7472 -2212.7472 -3601.325 3601.325 + 1710 4.9436645e-06 -2212.7496 -2212.7496 -3600.2607 3600.2607 + 1720 1.6514572e-05 -2212.7568 -2212.7568 -3596.4792 3596.4792 + 1730 4.0897496e-05 -2212.7747 -2212.7747 -3578.5679 3578.5679 + 1740 4.4588681e-05 -2212.7907 -2212.7907 -3557.2617 3557.2617 + 1750 6.462582e-05 -2212.816 -2212.816 -3528.6165 3528.6165 + 1760 9.4741151e-06 -2212.8245 -2212.8245 -3524.6622 3524.6622 + 1770 1.0268537e-06 -2212.8259 -2212.8259 -3527.2528 3527.2528 + 1780 1.6684885e-06 -2212.8266 -2212.8266 -3530.4885 3530.4885 + 1790 2.8092461e-07 -2212.827 -2212.827 -3536.6513 3536.6513 + 1800 4.0027444e-08 -2212.8272 -2212.8272 -3537.5148 3537.5148 + 1810 1.2516819e-07 -2212.8272 -2212.8272 -3537.7554 3537.7554 + 1820 2.0383828e-07 -2212.8273 -2212.8273 -3538.1122 3538.1122 + 1824 3.1676011e-08 -2212.8273 -2212.8273 -3538.1436 3538.1436 +Loop time of 0.325833 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74654678 -2212.82727936 -2212.82728315 + Force two-norm initial, final = 1.04323 0.00661539 + Force max component initial, final = 0.254204 0.000714038 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.263639 (80.9124) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00211549 (0.649255) +Outpt time (%) = 0.00181818 (0.55801) +Other time (%) = 0.05826 (17.8803) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2212.8273 -2212.8273 -3538.1436 3538.1436 + 1825 3.1092486e-16 -2212.8273 -2212.8273 -3538.1436 3538.1436 +Loop time of 0.0037291 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728315 -2212.82728315 -2212.82728315 + Force two-norm initial, final = 0.00666292 0.00666292 + Force max component initial, final = 0.000688685 0.000688685 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.266791 (7154.3) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00213957 (57.3748) +Outpt time (%) = 0.00181818 (48.7565) +Other time (%) = -0.26702 (-7160.43) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2212.7443 -2212.7443 -3602.0329 3602.0329 + 1760 9.3930794e-10 -2212.7443 -2212.7443 -3602.0327 3602.0327 + 1770 1.0298617e-08 -2212.7443 -2212.7443 -3602.0304 3602.0304 + 1780 5.0277573e-08 -2212.7444 -2212.7444 -3602.0202 3602.0202 + 1790 2.7001327e-07 -2212.7445 -2212.7445 -3601.9643 3601.9643 + 1800 1.0580884e-06 -2212.745 -2212.745 -3601.7604 3601.7604 + 1810 4.9426779e-06 -2212.7473 -2212.7473 -3600.7179 3600.7179 + 1820 1.6563318e-05 -2212.7545 -2212.7545 -3596.9979 3596.9979 + 1830 4.0911532e-05 -2212.772 -2212.772 -3579.1566 3579.1566 + 1840 4.3281603e-05 -2212.7877 -2212.7877 -3558.9167 3558.9167 + 1850 6.4859409e-05 -2212.8147 -2212.8147 -3531.3285 3531.3285 + 1860 9.8407034e-06 -2212.8244 -2212.8244 -3526.2049 3526.2049 + 1870 1.2810989e-06 -2212.8258 -2212.8258 -3527.8228 3527.8228 + 1880 1.9293061e-06 -2212.8265 -2212.8265 -3531.3226 3531.3226 + 1890 3.1518079e-07 -2212.827 -2212.827 -3537.0552 3537.0552 + 1900 5.8880785e-08 -2212.8271 -2212.8271 -3537.5947 3537.5947 + 1910 1.764569e-07 -2212.8272 -2212.8272 -3537.7972 3537.7972 + 1920 1.5692386e-08 -2212.8272 -2212.8272 -3537.9972 3537.9972 + 1929 5.0544058e-08 -2212.8273 -2212.8273 -3538.0987 3538.0987 +Loop time of 0.339166 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74432532 -2212.82725058 -2212.82725594 + Force two-norm initial, final = 1.04284 0.00725925 + Force max component initial, final = 0.261627 0.000611234 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.271117 (79.9363) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0022223 (0.655224) +Outpt time (%) = 0.00181413 (0.534879) +Other time (%) = 0.0640128 (18.8736) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2212.8273 -2212.8273 -3538.0987 3538.0987 + 1930 3.6904458e-16 -2212.8273 -2212.8273 -3538.0987 3538.0987 +Loop time of 0.00398993 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82725594 -2212.82725594 -2212.82725594 + Force two-norm initial, final = 0.00725899 0.00725899 + Force max component initial, final = 0.000610943 0.000610943 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.274476 (6879.21) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00224733 (56.3251) +Outpt time (%) = 0.00181413 (45.4676) +Other time (%) = -0.274547 (-6881) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7409 -2212.7409 -3602.3118 3602.3118 + 1860 9.3218783e-10 -2212.7409 -2212.7409 -3602.3116 3602.3116 + 1870 1.0220559e-08 -2212.7409 -2212.7409 -3602.3092 3602.3092 + 1880 4.9896582e-08 -2212.7409 -2212.7409 -3602.2989 3602.2989 + 1890 2.6797108e-07 -2212.741 -2212.741 -3602.242 3602.242 + 1900 1.0501161e-06 -2212.7415 -2212.7415 -3602.0342 3602.0342 + 1910 4.9067176e-06 -2212.7439 -2212.7439 -3600.9728 3600.9728 + 1920 1.6449616e-05 -2212.751 -2212.751 -3597.193 3597.193 + 1930 4.1022566e-05 -2212.7687 -2212.7687 -3579.1467 3579.1467 + 1940 4.3755053e-05 -2212.7848 -2212.7848 -3557.7312 3557.7312 + 1950 7.078731e-05 -2212.8137 -2212.8137 -3529.5425 3529.5425 + 1960 9.4220159e-06 -2212.8246 -2212.8246 -3525.2112 3525.2112 + 1970 1.0413433e-06 -2212.826 -2212.826 -3527.6952 3527.6952 + 1980 1.4497629e-06 -2212.8266 -2212.8266 -3530.8369 3530.8369 + 1990 2.1608992e-07 -2212.827 -2212.827 -3536.6685 3536.6685 + 2000 3.7060311e-08 -2212.8271 -2212.8271 -3537.3414 3537.3414 + 2010 1.3041245e-07 -2212.8272 -2212.8272 -3537.6885 3537.6885 + 2020 2.4337927e-07 -2212.8273 -2212.8273 -3538.2372 3538.2372 + 2024 3.8389593e-08 -2212.8273 -2212.8273 -3538.2481 3538.2481 +Loop time of 0.333896 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74085978 -2212.82727103 -2212.82727561 + Force two-norm initial, final = 1.03888 0.00730227 + Force max component initial, final = 0.258546 0.000702439 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.263421 (78.893) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00214696 (0.643002) +Outpt time (%) = 0.00180531 (0.540679) +Other time (%) = 0.0665233 (19.9234) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2212.8273 -2212.8273 -3538.2481 3538.2481 + 2025 3.7605542e-16 -2212.8273 -2212.8273 -3538.2481 3538.2481 +Loop time of 0.00379419 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727561 -2212.82727561 -2212.82727561 + Force two-norm initial, final = 0.00732762 0.00732762 + Force max component initial, final = 0.000708779 0.000708779 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.266572 (7025.78) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00217175 (57.2389) +Outpt time (%) = 0.00180531 (47.5807) +Other time (%) = -0.266754 (-7030.6) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2212.701 -2212.701 -3607.4177 3607.4177 + 1960 9.4604168e-10 -2212.701 -2212.701 -3607.4174 3607.4174 + 1970 1.0372486e-08 -2212.701 -2212.701 -3607.415 3607.415 + 1980 5.063893e-08 -2212.7011 -2212.7011 -3607.4046 3607.4046 + 1990 2.7197854e-07 -2212.7012 -2212.7012 -3607.3471 3607.3471 + 2000 1.0660863e-06 -2212.7017 -2212.7017 -3607.1375 3607.1375 + 2010 4.9885329e-06 -2212.7041 -2212.7041 -3606.0673 3606.0673 + 2020 1.6808323e-05 -2212.7114 -2212.7114 -3602.2731 3602.2731 + 2030 4.4419354e-05 -2212.731 -2212.731 -3584.4421 3584.4421 + 2040 6.2401682e-05 -2212.7551 -2212.7551 -3562.6614 3562.6614 + 2050 0.00012167283 -2212.8062 -2212.8062 -3531.9513 3531.9513 + 2060 1.0081073e-05 -2212.8247 -2212.8247 -3523.8122 3523.8122 + 2070 1.0033296e-06 -2212.826 -2212.826 -3527.9614 3527.9614 + 2080 1.3888728e-06 -2212.8266 -2212.8266 -3530.5708 3530.5708 + 2090 1.4560774e-07 -2212.8271 -2212.8271 -3536.3532 3536.3532 + 2100 2.5735043e-08 -2212.8271 -2212.8271 -3537.1122 3537.1122 + 2110 1.264834e-07 -2212.8272 -2212.8272 -3537.4224 3537.4224 + 2120 1.8532517e-07 -2212.8273 -2212.8273 -3538.2162 3538.2162 + 2124 3.5258059e-08 -2212.8273 -2212.8273 -3538.1707 3538.1707 +Loop time of 0.338007 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.70102013 -2212.82727346 -2212.82727762 + Force two-norm initial, final = 1.04658 0.00710228 + Force max component initial, final = 0.272824 0.000711432 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.263306 (77.8995) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00216722 (0.641178) +Outpt time (%) = 0.00182986 (0.541368) +Other time (%) = 0.070704 (20.9179) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2212.8273 -2212.8273 -3538.1707 3538.1707 + 2125 3.5278238e-16 -2212.8273 -2212.8273 -3538.1707 3538.1707 +Loop time of 0.00385594 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727762 -2212.82727762 -2212.82727762 + Force two-norm initial, final = 0.00709725 0.00709725 + Force max component initial, final = 0.000711227 0.000711227 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.266485 (6911.02) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00219345 (56.8849) +Outpt time (%) = 0.00182986 (47.4556) +Other time (%) = -0.266652 (-6915.36) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7477 -2212.7477 -3601.2371 3601.2371 + 2060 9.4229073e-10 -2212.7477 -2212.7477 -3601.2368 3601.2368 + 2070 1.0331327e-08 -2212.7477 -2212.7477 -3601.2345 3601.2345 + 2080 5.043746e-08 -2212.7477 -2212.7477 -3601.2243 3601.2243 + 2090 2.708766e-07 -2212.7478 -2212.7478 -3601.1681 3601.1681 + 2100 1.0615618e-06 -2212.7483 -2212.7483 -3600.9631 3600.9631 + 2110 4.9605782e-06 -2212.7507 -2212.7507 -3599.9148 3599.9148 + 2120 1.6652384e-05 -2212.7579 -2212.7579 -3596.1688 3596.1688 + 2130 4.136113e-05 -2212.7754 -2212.7754 -3578.0601 3578.0601 + 2140 4.0875012e-05 -2212.7903 -2212.7903 -3556.581 3556.581 + 2150 6.1383862e-05 -2212.8152 -2212.8152 -3528.9032 3528.9032 + 2160 1.2974416e-05 -2212.8221 -2212.8221 -3520.7743 3520.7743 + 2170 7.3701522e-07 -2212.8262 -2212.8262 -3527.4522 3527.4522 + 2180 1.4109315e-06 -2212.8268 -2212.8268 -3531.5654 3531.5654 + 2190 4.2038763e-08 -2212.827 -2212.827 -3540.0635 3540.0635 + 2200 4.2279731e-08 -2212.8272 -2212.8272 -3540.5317 3540.5317 + 2210 1.3480729e-07 -2212.8273 -2212.8273 -3539.1292 3539.1292 + 2216 1.0707086e-08 -2212.8273 -2212.8273 -3538.4124 3538.4124 +Loop time of 0.327133 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.74766184 -2212.82728376 -2212.8272856 + Force two-norm initial, final = 1.0445 0.00980696 + Force max component initial, final = 0.255151 0.000921796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.25156 (76.8984) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00209737 (0.641136) +Outpt time (%) = 0.00166512 (0.509003) +Other time (%) = 0.0718105 (21.9515) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2212.8273 -2212.8273 -3538.4124 3538.4124 + 2217 6.7914392e-16 -2212.8273 -2212.8273 -3538.4124 3538.4124 +Loop time of 0.00387907 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272856 -2212.8272856 -2212.8272856 + Force two-norm initial, final = 0.00984731 0.00984731 + Force max component initial, final = 0.000927893 0.000927893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.254735 (6566.91) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021224 (54.7142) +Outpt time (%) = 0.00166512 (42.9256) +Other time (%) = -0.254643 (-6564.55) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7844 -2212.7844 -3598.8836 3598.8836 + 1860 8.3273907e-10 -2212.7844 -2212.7844 -3598.8834 3598.8834 + 1870 9.1301617e-09 -2212.7844 -2212.7844 -3598.881 3598.881 + 1880 4.4572407e-08 -2212.7844 -2212.7844 -3598.8707 3598.8707 + 1890 2.3935357e-07 -2212.7845 -2212.7845 -3598.814 3598.814 + 1900 9.3758754e-07 -2212.785 -2212.785 -3598.6071 3598.6071 + 1910 4.372465e-06 -2212.7871 -2212.7871 -3597.551 3597.551 + 1920 1.4535503e-05 -2212.7934 -2212.7934 -3593.8025 3593.8025 + 1930 3.3898477e-05 -2212.8079 -2212.8079 -3576.0775 3576.0775 + 1940 2.731935e-05 -2212.817 -2212.817 -3556.5166 3556.5166 + 1950 1.9915628e-05 -2212.8227 -2212.8227 -3530.2739 3530.2739 + 1960 8.0165301e-06 -2212.8248 -2212.8248 -3527.27 3527.27 + 1970 9.6184025e-07 -2212.8262 -2212.8262 -3527.6888 3527.6888 + 1980 1.5110624e-06 -2212.8268 -2212.8268 -3531.5819 3531.5819 + 1990 1.1906911e-07 -2212.8272 -2212.8272 -3536.8234 3536.8234 + 2000 1.8726706e-07 -2212.8272 -2212.8272 -3537.6228 3537.6228 + 2010 2.0047296e-08 -2212.8272 -2212.8272 -3537.6451 3537.6451 + 2020 1.0096701e-07 -2212.8273 -2212.8273 -3538.1408 3538.1408 +Loop time of 0.33956 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78439479 -2212.82726967 -2212.82727801 + Force two-norm initial, final = 0.981907 0.00857419 + Force max component initial, final = 0.210156 0.000717184 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.258055 (75.9969) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00210142 (0.618866) +Outpt time (%) = 0.00168204 (0.49536) +Other time (%) = 0.0777216 (22.8889) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2212.8273 -2212.8273 -3538.1408 3538.1408 + 2021 5.2713274e-16 -2212.8273 -2212.8273 -3538.1408 3538.1408 +Loop time of 0.00398517 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727801 -2212.82727801 -2212.82727801 + Force two-norm initial, final = 0.00867555 0.00867555 + Force max component initial, final = 0.000710864 0.000710864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.261236 (6555.21) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021255 (53.3353) +Outpt time (%) = 0.00168204 (42.2076) +Other time (%) = -0.261058 (-6550.75) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7563 -2212.7563 -3606.367 3606.367 + 2060 9.8546723e-10 -2212.7563 -2212.7563 -3606.3668 3606.3668 + 2070 1.0804697e-08 -2212.7563 -2212.7563 -3606.3643 3606.3643 + 2080 5.2747885e-08 -2212.7563 -2212.7563 -3606.3535 3606.3535 + 2090 2.8327111e-07 -2212.7565 -2212.7565 -3606.294 3606.294 + 2100 1.1098828e-06 -2212.757 -2212.757 -3606.0769 3606.0769 + 2110 5.181639e-06 -2212.7595 -2212.7595 -3604.9673 3604.9673 + 2120 1.7327804e-05 -2212.767 -2212.767 -3601.0121 3601.0121 + 2130 4.2843615e-05 -2212.7849 -2212.7849 -3581.9658 3581.9658 + 2140 3.9281494e-05 -2212.7985 -2212.7985 -3560.5443 3560.5443 + 2150 4.5195215e-05 -2212.8168 -2212.8168 -3536.0303 3536.0303 + 2160 1.1535088e-05 -2212.8222 -2212.8222 -3525.2346 3525.2346 + 2170 2.9740145e-06 -2212.826 -2212.826 -3530.516 3530.516 + 2180 1.4603167e-07 -2212.8263 -2212.8263 -3530.0834 3530.0834 + 2190 5.3007071e-07 -2212.8266 -2212.8266 -3532.4657 3532.4657 + 2200 8.8313954e-07 -2212.827 -2212.827 -3535.2864 3535.2864 + 2210 1.5862933e-07 -2212.8272 -2212.8272 -3537.7765 3537.7765 + 2220 3.0543249e-08 -2212.8272 -2212.8272 -3537.9732 3537.9732 + 2227 6.4754779e-08 -2212.8272 -2212.8272 -3538.1938 3538.1938 +Loop time of 0.35777 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.7562919 -2212.82724285 -2212.8272487 + Force two-norm initial, final = 1.06816 0.00883167 + Force max component initial, final = 0.23287 0.00083182 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.268201 (74.9647) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220156 (0.615355) +Outpt time (%) = 0.00179768 (0.502467) +Other time (%) = 0.0855694 (23.9174) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2212.8272 -2212.8272 -3538.1938 3538.1938 + 2228 5.4998226e-16 -2212.8272 -2212.8272 -3538.1938 3538.1938 +Loop time of 0.00394201 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272487 -2212.8272487 -2212.8272487 + Force two-norm initial, final = 0.00886158 0.00886158 + Force max component initial, final = 0.00085675 0.00085675 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.271385 (6884.44) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222659 (56.4836) +Outpt time (%) = 0.00179768 (45.603) +Other time (%) = -0.271468 (-6886.52) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7781 -2212.7781 -3596.5092 3596.5092 + 2260 9.3935871e-10 -2212.7781 -2212.7781 -3596.509 3596.509 + 2270 1.0299153e-08 -2212.7782 -2212.7782 -3596.5066 3596.5066 + 2280 5.0279278e-08 -2212.7782 -2212.7782 -3596.4964 3596.4964 + 2290 2.7000502e-07 -2212.7783 -2212.7783 -3596.4401 3596.4401 + 2300 1.0576227e-06 -2212.7788 -2212.7788 -3596.2347 3596.2347 + 2310 4.9341655e-06 -2212.7812 -2212.7812 -3595.1869 3595.1869 + 2320 1.6404469e-05 -2212.7884 -2212.7884 -3591.4826 3591.4826 + 2330 4.0183979e-05 -2212.806 -2212.806 -3574.1765 3574.1765 + 2340 3.4895413e-05 -2212.8169 -2212.8169 -3555.3513 3555.3513 + 2350 2.1983849e-05 -2212.8224 -2212.8224 -3529.346 3529.346 + 2360 8.0496633e-06 -2212.8248 -2212.8248 -3528.8468 3528.8468 + 2370 1.0182123e-06 -2212.8262 -2212.8262 -3529.0755 3529.0755 + 2380 1.6069443e-06 -2212.8268 -2212.8268 -3532.335 3532.335 + 2390 1.4277975e-07 -2212.8271 -2212.8271 -3537.0507 3537.0507 + 2400 2.0331144e-07 -2212.8272 -2212.8272 -3537.8411 3537.8411 + 2410 2.4390203e-08 -2212.8272 -2212.8272 -3537.8685 3537.8685 + 2420 1.1454023e-07 -2212.8273 -2212.8273 -3538.1918 3538.1918 +Loop time of 0.348182 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77814599 -2212.82726385 -2212.82727753 + Force two-norm initial, final = 1.04287 0.00937992 + Force max component initial, final = 0.218919 0.000843657 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.257427 (73.9347) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00207996 (0.597378) +Outpt time (%) = 0.00167108 (0.479943) +Other time (%) = 0.0870037 (24.988) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2212.8273 -2212.8273 -3538.1918 3538.1918 + 2421 6.2353833e-16 -2212.8273 -2212.8273 -3538.1918 3538.1918 +Loop time of 0.00412202 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727753 -2212.82727753 -2212.82727753 + Force two-norm initial, final = 0.00943558 0.00943558 + Force max component initial, final = 0.00084243 0.00084243 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.260596 (6322.05) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00210285 (51.0151) +Outpt time (%) = 0.00167108 (40.5402) +Other time (%) = -0.260248 (-6313.61) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2212.7776 -2212.7776 -3603.0653 3603.0653 + 2460 8.5388544e-10 -2212.7776 -2212.7776 -3603.0651 3603.0651 + 2470 9.3620219e-09 -2212.7776 -2212.7776 -3603.0627 3603.0627 + 2480 4.5704639e-08 -2212.7776 -2212.7776 -3603.052 3603.052 + 2490 2.4544151e-07 -2212.7778 -2212.7778 -3602.9937 3602.9937 + 2500 9.615781e-07 -2212.7782 -2212.7782 -3602.7808 3602.7808 + 2510 4.4872302e-06 -2212.7804 -2212.7804 -3601.694 3601.694 + 2520 1.4968859e-05 -2212.7869 -2212.7869 -3597.8374 3597.8374 + 2530 3.5863502e-05 -2212.802 -2212.802 -3579.5549 3579.5549 + 2540 3.0076339e-05 -2212.8119 -2212.8119 -3559.5877 3559.5877 + 2550 2.5992753e-05 -2212.8208 -2212.8208 -3535.0892 3535.0892 + 2560 9.5519553e-06 -2212.823 -2212.823 -3528.6574 3528.6574 + 2570 2.569882e-06 -2212.8262 -2212.8262 -3531.6805 3531.6805 + 2580 1.3329467e-07 -2212.8264 -2212.8264 -3531.4277 3531.4277 + 2590 4.7522762e-07 -2212.8267 -2212.8267 -3533.37 3533.37 + 2600 7.8704099e-07 -2212.8271 -2212.8271 -3535.8629 3535.8629 + 2610 1.5934977e-07 -2212.8272 -2212.8272 -3538.0236 3538.0236 + 2620 3.1321529e-08 -2212.8272 -2212.8272 -3538.2064 3538.2064 + 2627 5.7057414e-08 -2212.8273 -2212.8273 -3538.3857 3538.3857 +Loop time of 0.366958 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77761494 -2212.82725957 -2212.82726444 + Force two-norm initial, final = 0.994296 0.00773284 + Force max component initial, final = 0.202592 0.000744469 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.268178 (73.0812) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220847 (0.601832) +Outpt time (%) = 0.00180435 (0.491705) +Other time (%) = 0.0947678 (25.8252) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2212.8273 -2212.8273 -3538.3857 3538.3857 + 2628 4.1699608e-16 -2212.8273 -2212.8273 -3538.3857 3538.3857 +Loop time of 0.00399399 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726444 -2212.82726444 -2212.82726444 + Force two-norm initial, final = 0.00771619 0.00771619 + Force max component initial, final = 0.000725268 0.000725268 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.271345 (6793.85) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0022316 (55.8739) +Outpt time (%) = 0.00180435 (45.1767) +Other time (%) = -0.271387 (-6794.9) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2212.7672 -2212.7672 -3595.4174 3595.4174 + 1960 8.6011969e-10 -2212.7672 -2212.7672 -3595.4171 3595.4171 + 1970 9.4303887e-09 -2212.7672 -2212.7672 -3595.4148 3595.4148 + 1980 4.6038816e-08 -2212.7673 -2212.7673 -3595.4044 3595.4044 + 1990 2.472463e-07 -2212.7674 -2212.7674 -3595.3477 3595.3477 + 2000 9.6883666e-07 -2212.7678 -2212.7678 -3595.1406 3595.1406 + 2010 4.524763e-06 -2212.77 -2212.77 -3594.0827 3594.0827 + 2020 1.51543e-05 -2212.7766 -2212.7766 -3590.3158 3590.3158 + 2030 3.7110938e-05 -2212.7922 -2212.7922 -3572.2611 3572.2611 + 2040 3.5216816e-05 -2212.8047 -2212.8047 -3550.7804 3550.7804 + 2050 3.7077904e-05 -2212.8188 -2212.8188 -3517.7471 3517.7471 + 2060 1.0624877e-05 -2212.8223 -2212.8223 -3511.1085 3511.1085 + 2070 7.8295401e-07 -2212.8258 -2212.8258 -3517.3933 3517.3933 + 2080 2.0335516e-06 -2212.8266 -2212.8266 -3524.6163 3524.6163 + 2090 1.0659245e-07 -2212.8271 -2212.8271 -3533.0006 3533.0006 + 2100 1.6736506e-07 -2212.8272 -2212.8272 -3534.5642 3534.5642 + 2110 3.1970541e-08 -2212.8272 -2212.8272 -3535.0208 3535.0208 + 2120 8.8673783e-08 -2212.8273 -2212.8273 -3536.2291 3536.2291 + 2125 1.1386795e-08 -2212.8273 -2212.8273 -3536.5516 3536.5516 +Loop time of 0.36743 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76723272 -2212.82726619 -2212.8272681 + Force two-norm initial, final = 0.997919 0.00966941 + Force max component initial, final = 0.221204 0.000778797 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.265184 (72.1727) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00217056 (0.590742) +Outpt time (%) = 0.00180149 (0.490295) +Other time (%) = 0.0982738 (26.7463) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2212.8273 -2212.8273 -3536.5516 3536.5516 + 2126 6.5452522e-16 -2212.8273 -2212.8273 -3536.5516 3536.5516 +Loop time of 0.0040319 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.8272681 -2212.8272681 -2212.8272681 + Force two-norm initial, final = 0.00966719 0.00966719 + Force max component initial, final = 0.000852177 0.000852177 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.268327 (6655.11) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021956 (54.4557) +Outpt time (%) = 0.00180149 (44.681) +Other time (%) = -0.268292 (-6654.25) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2212.7558 -2212.7558 -3589.1972 3589.1972 + 2060 8.6872899e-10 -2212.7558 -2212.7558 -3589.197 3589.197 + 2070 9.5247969e-09 -2212.7558 -2212.7558 -3589.1946 3589.1946 + 2080 4.6500248e-08 -2212.7559 -2212.7559 -3589.184 3589.184 + 2090 2.4973602e-07 -2212.756 -2212.756 -3589.1263 3589.1263 + 2100 9.7884049e-07 -2212.7564 -2212.7564 -3588.9153 3588.9153 + 2110 4.575677e-06 -2212.7586 -2212.7586 -3587.8372 3587.8372 + 2120 1.5401995e-05 -2212.7653 -2212.7653 -3583.9891 3583.9891 + 2130 3.8041688e-05 -2212.7811 -2212.7811 -3565.4124 3565.4124 + 2140 3.6456335e-05 -2212.7943 -2212.7943 -3543.7463 3543.7463 + 2150 5.0119018e-05 -2212.8148 -2212.8148 -3517.4618 3517.4618 + 2160 8.1863696e-06 -2212.8242 -2212.8242 -3521.8045 3521.8045 + 2170 1.0840933e-06 -2212.8256 -2212.8256 -3522.2051 3522.2051 + 2180 1.6389325e-06 -2212.8263 -2212.8263 -3527.052 3527.052 + 2190 2.6408123e-07 -2212.8269 -2212.8269 -3534.4093 3534.4093 + 2200 6.1361273e-08 -2212.827 -2212.827 -3534.9652 3534.9652 + 2210 2.234693e-07 -2212.8271 -2212.8271 -3535.6729 3535.6729 + 2220 1.8071582e-08 -2212.8272 -2212.8272 -3536.4643 3536.4643 + 2230 8.609343e-08 -2212.8272 -2212.8272 -3536.8065 3536.8065 + 2236 1.5241879e-08 -2212.8272 -2212.8272 -3536.8451 3536.8451 +Loop time of 0.39553 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75582978 -2212.82721502 -2212.82721639 + Force two-norm initial, final = 1.0029 0.00951366 + Force max component initial, final = 0.226947 0.000827147 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.281825 (71.2525) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00230312 (0.582288) +Outpt time (%) = 0.00192261 (0.486084) +Other time (%) = 0.109479 (27.6792) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2212.8272 -2212.8272 -3536.8451 3536.8451 + 2237 6.4102867e-16 -2212.8272 -2212.8272 -3536.8451 3536.8451 +Loop time of 0.00406098 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82721639 -2212.82721639 -2212.82721639 + Force two-norm initial, final = 0.009567 0.009567 + Force max component initial, final = 0.000935961 0.000935961 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.284999 (7017.98) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00232792 (57.324) +Outpt time (%) = 0.00192261 (47.3434) +Other time (%) = -0.285188 (-7022.64) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2212.7535 -2212.7535 -3583.8872 3583.8872 + 2160 9.776989e-10 -2212.7535 -2212.7535 -3583.887 3583.887 + 2170 1.0719523e-08 -2212.7536 -2212.7536 -3583.8847 3583.8847 + 2180 5.2332417e-08 -2212.7536 -2212.7536 -3583.8747 3583.8747 + 2190 2.8104198e-07 -2212.7537 -2212.7537 -3583.8201 3583.8201 + 2200 1.1013371e-06 -2212.7542 -2212.7542 -3583.6202 3583.6202 + 2210 5.142773e-06 -2212.7567 -2212.7567 -3582.5954 3582.5954 + 2220 1.7258646e-05 -2212.7641 -2212.7641 -3578.8933 3578.8933 + 2230 4.1629526e-05 -2212.7811 -2212.7811 -3560.3605 3560.3605 + 2240 3.8236159e-05 -2212.7949 -2212.7949 -3537.9279 3537.9279 + 2250 4.7557101e-05 -2212.8146 -2212.8146 -3506.5649 3506.5649 + 2260 1.4588369e-05 -2212.8211 -2212.8211 -3509.694 3509.694 + 2270 1.2048725e-06 -2212.8254 -2212.8254 -3514.9749 3514.9749 + 2280 2.0197894e-06 -2212.8264 -2212.8264 -3522.4036 3522.4036 + 2290 3.652527e-07 -2212.827 -2212.827 -3532.1406 3532.1406 + 2300 6.1390556e-08 -2212.8271 -2212.8271 -3532.5602 3532.5602 + 2310 1.8866538e-07 -2212.8271 -2212.8271 -3533.9363 3533.9363 + 2320 2.8477002e-08 -2212.8272 -2212.8272 -3535.2053 3535.2053 + 2330 7.7057324e-09 -2212.8272 -2212.8272 -3535.3383 3535.3383 + 2333 1.2685829e-08 -2212.8272 -2212.8272 -3535.3704 3535.3704 +Loop time of 0.393948 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75354652 -2212.82721983 -2212.82722076 + Force two-norm initial, final = 1.06394 0.00990034 + Force max component initial, final = 0.242878 0.00107295 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.277014 (70.3174) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00223804 (0.568104) +Outpt time (%) = 0.00194335 (0.493301) +Other time (%) = 0.112753 (28.6212) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2212.8272 -2212.8272 -3535.3704 3535.3704 + 2334 6.8366148e-16 -2212.8272 -2212.8272 -3535.3704 3535.3704 +Loop time of 0.00406909 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82722076 -2212.82722076 -2212.82722076 + Force two-norm initial, final = 0.00988001 0.00988001 + Force max component initial, final = 0.000993445 0.000993445 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.280191 (6885.83) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00226092 (55.5634) +Outpt time (%) = 0.00194335 (47.7588) +Other time (%) = -0.280326 (-6889.15) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7786 -2212.7786 -3593.3769 3593.3769 + 2260 8.5752918e-10 -2212.7786 -2212.7786 -3593.3766 3593.3766 + 2270 9.401974e-09 -2212.7786 -2212.7786 -3593.3742 3593.3742 + 2280 4.5899857e-08 -2212.7787 -2212.7787 -3593.3636 3593.3636 + 2290 2.4649232e-07 -2212.7788 -2212.7788 -3593.3055 3593.3055 + 2300 9.65783e-07 -2212.7792 -2212.7792 -3593.0933 3593.0933 + 2310 4.5078205e-06 -2212.7814 -2212.7814 -3592.0094 3592.0094 + 2320 1.5066847e-05 -2212.7879 -2212.7879 -3588.1486 3588.1486 + 2330 3.5909556e-05 -2212.8028 -2212.8028 -3569.5943 3569.5943 + 2340 2.7917728e-05 -2212.8122 -2212.8122 -3548.4317 3548.4317 + 2350 2.4837963e-05 -2212.8206 -2212.8206 -3521.046 3521.046 + 2360 9.9290712e-06 -2212.8229 -2212.8229 -3519.8443 3519.8443 + 2370 8.0574594e-07 -2212.8261 -2212.8261 -3523.8084 3523.8084 + 2380 1.7755407e-06 -2212.8268 -2212.8268 -3529.1552 3529.1552 + 2390 2.4936458e-07 -2212.8272 -2212.8272 -3536.0557 3536.0557 + 2400 3.7531243e-08 -2212.8272 -2212.8272 -3536.5132 3536.5132 + 2410 1.1265956e-07 -2212.8272 -2212.8272 -3537.0297 3537.0297 + 2420 1.6615798e-08 -2212.8273 -2212.8273 -3537.2181 3537.2181 + 2421 2.0205702e-08 -2212.8273 -2212.8273 -3537.2407 3537.2407 +Loop time of 0.374078 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77863586 -2212.82726903 -2212.82727074 + Force two-norm initial, final = 0.996415 0.00886009 + Force max component initial, final = 0.226541 0.000845428 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.25973 (69.432) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00210214 (0.561951) +Outpt time (%) = 0.00183296 (0.489995) +Other time (%) = 0.110413 (29.5161) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2212.8273 -2212.8273 -3537.2407 3537.2407 + 2422 5.4081789e-16 -2212.8273 -2212.8273 -3537.2407 3537.2407 +Loop time of 0.00408578 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727074 -2212.82727074 -2212.82727074 + Force two-norm initial, final = 0.00878744 0.00878744 + Force max component initial, final = 0.000836093 0.000836093 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.262904 (6434.61) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00212598 (52.0336) +Outpt time (%) = 0.00183296 (44.862) +Other time (%) = -0.262777 (-6431.5) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7581 -2212.7581 -3590.9886 3590.9886 + 2360 9.3909612e-10 -2212.7581 -2212.7581 -3590.9883 3590.9883 + 2370 1.02963e-08 -2212.7581 -2212.7581 -3590.9859 3590.9859 + 2380 5.0266401e-08 -2212.7582 -2212.7582 -3590.9754 3590.9754 + 2390 2.6995691e-07 -2212.7583 -2212.7583 -3590.9177 3590.9177 + 2400 1.0579302e-06 -2212.7588 -2212.7588 -3590.707 3590.707 + 2410 4.9432596e-06 -2212.7612 -2212.7612 -3589.6302 3589.6302 + 2420 1.6588795e-05 -2212.7684 -2212.7684 -3585.7891 3585.7891 + 2430 4.1312093e-05 -2212.7858 -2212.7858 -3567.2726 3567.2726 + 2440 4.0302435e-05 -2212.8 -2212.8 -3544.9176 3544.9176 + 2450 4.4523187e-05 -2212.8169 -2212.8169 -3510.2378 3510.2378 + 2460 1.1477592e-05 -2212.822 -2212.822 -3509.8875 3509.8875 + 2470 8.9812799e-07 -2212.8257 -2212.8257 -3516.7201 3516.7201 + 2480 2.5323514e-06 -2212.8266 -2212.8266 -3524.4334 3524.4334 + 2490 4.1973963e-08 -2212.827 -2212.827 -3541.3134 3541.3134 + 2500 9.7798731e-08 -2212.8271 -2212.8271 -3540.9361 3540.9361 + 2510 2.9748705e-07 -2212.8272 -2212.8272 -3538.891 3538.891 + 2520 1.752111e-09 -2212.8273 -2212.8273 -3538.8483 3538.8483 + 2526 1.247174e-08 -2212.8273 -2212.8273 -3538.7492 3538.7492 +Loop time of 0.388131 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75814094 -2212.82726108 -2212.82726209 + Force two-norm initial, final = 1.04273 0.00967745 + Force max component initial, final = 0.240655 0.00195758 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.266801 (68.74) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00219202 (0.564763) +Outpt time (%) = 0.00188136 (0.484723) +Other time (%) = 0.117256 (30.2105) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2530 1.1550099e-14 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2540 2.4919056e-13 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2550 1.949108e-12 -2212.8273 -2212.8273 -3538.7492 3538.7492 + 2560 9.1328762e-12 -2212.8273 -2212.8273 -3538.7491 3538.7491 + 2570 4.5793757e-11 -2212.8273 -2212.8273 -3538.7486 3538.7486 + 2580 1.8351832e-10 -2212.8273 -2212.8273 -3538.7465 3538.7465 + 2590 8.449263e-10 -2212.8273 -2212.8273 -3538.7367 3538.7367 +Loop time of 0.145003 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726209 -2212.8272624 -2212.82726244 + Force two-norm initial, final = 0.0101524 0.00999691 + Force max component initial, final = 0.00221708 0.00217513 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.365129 (251.808) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00299764 (2.0673) +Outpt time (%) = 0.00251937 (1.73746) +Other time (%) = -0.225643 (-155.613) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2209.2774 -2209.2774 -3063.4702 3063.4702 + 2110 9.0067121e-08 -2209.2775 -2209.2775 -3063.4836 3063.4836 + 2120 9.8739039e-07 -2209.278 -2209.278 -3063.6231 3063.6231 + 2130 4.8180103e-06 -2209.2804 -2209.2804 -3064.2305 3064.2305 + 2140 2.5804241e-05 -2209.2932 -2209.2932 -3067.5485 3067.5485 + 2150 0.00010011533 -2209.3388 -2209.3388 -3079.4455 3079.4455 + 2160 0.00044534038 -2209.5487 -2209.5487 -3135.3298 3135.3298 + 2170 0.0012811252 -2210.0635 -2210.0635 -3283.0563 3283.0563 + 2180 0.0019832676 -2210.8825 -2210.8825 -3533.2945 3533.2945 + 2190 6.5257606e-06 -2211.2771 -2211.2771 -3441.7992 3441.7992 + 2200 0.0001255202 -2211.3508 -2211.3508 -3493.6366 3493.6366 + 2210 0.00012360605 -2211.4444 -2211.4444 -3459.6091 3459.6091 + 2220 8.1424358e-06 -2211.4934 -2211.4934 -3465.8567 3465.8567 + 2230 1.6255625e-05 -2211.4778 -2211.4778 -3471.2573 3471.2573 + 2240 2.7114852e-06 -2211.4162 -2211.4162 -3471.0746 3471.0746 + 2250 1.9391594e-06 -2211.4157 -2211.4157 -3462.9815 3462.9815 + 2260 1.0728225e-07 -2211.4103 -2211.4103 -3459.996 3459.996 + 2270 8.0410845e-07 -2211.4106 -2211.4106 -3465.9134 3465.9134 + 2280 1.5263337e-06 -2211.4103 -2211.4103 -3467.2674 3467.2674 + 2290 4.3577935e-07 -2211.4108 -2211.4108 -3464.2084 3464.2084 + 2300 4.3988932e-08 -2211.4115 -2211.4115 -3460.9921 3460.9921 +Loop time of 0.448391 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.27744836 -2211.41151465 -2211.41153138 + Force two-norm initial, final = 10.2118 0.0842853 + Force max component initial, final = 6.13448 0.0464771 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.29848 (66.5668) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00243092 (0.542142) +Outpt time (%) = 0.00217438 (0.484929) +Other time (%) = 0.145306 (32.4061) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2211.4115 -2211.4115 -3460.9921 3460.9921 + 2310 6.1357838e-12 -2211.4115 -2211.4115 -3460.9922 3460.9922 + 2320 6.7269136e-11 -2211.4115 -2211.4115 -3460.9927 3460.9927 + 2330 3.2831677e-10 -2211.4115 -2211.4115 -3460.9952 3460.9952 + 2340 1.7606595e-09 -2211.4115 -2211.4115 -3461.0088 3461.0088 + 2350 6.8610004e-09 -2211.4115 -2211.4115 -3461.0581 3461.0581 + 2360 3.1172121e-08 -2211.4116 -2211.4116 -3461.304 3461.304 + 2370 9.3110618e-08 -2211.4116 -2211.4116 -3462.0989 3462.0989 + 2380 1.10249e-07 -2211.4118 -2211.4118 -3464.329 3464.329 + 2390 2.3404583e-07 -2211.4122 -2211.4122 -3462.7757 3462.7757 + 2400 6.3854813e-07 -2211.4144 -2211.4144 -3461.7021 3461.7021 + 2410 3.662572e-10 -2211.4161 -2211.4161 -3462.9382 3462.9382 + 2415 3.8575819e-09 -2211.4162 -2211.4162 -3463.1024 3463.1024 +Loop time of 0.263231 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41153138 -2211.41615143 -2211.41617359 + Force two-norm initial, final = 0.0842853 0.00956962 + Force max component initial, final = 0.0464771 0.0017633 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.472592 (179.535) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00389028 (1.4779) +Outpt time (%) = 0.00335455 (1.27438) +Other time (%) = -0.216606 (-82.2875) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2212.7722 -2212.7722 -3589.4211 3589.4211 + 2260 9.1041372e-10 -2212.7722 -2212.7722 -3589.4209 3589.4209 + 2270 9.9818099e-09 -2212.7722 -2212.7722 -3589.4185 3589.4185 + 2280 4.873074e-08 -2212.7722 -2212.7722 -3589.408 3589.408 + 2290 2.6169996e-07 -2212.7723 -2212.7723 -3589.3509 3589.3509 + 2300 1.0254345e-06 -2212.7728 -2212.7728 -3589.1421 3589.1421 + 2310 4.7880467e-06 -2212.7751 -2212.7751 -3588.075 3588.075 + 2320 1.6024335e-05 -2212.782 -2212.782 -3584.2688 3584.2688 + 2330 3.888374e-05 -2212.7983 -2212.7983 -3565.9336 3565.9336 + 2340 3.4521065e-05 -2212.8103 -2212.8103 -3544.6661 3544.6661 + 2350 3.0056285e-05 -2212.8207 -2212.8207 -3514.1465 3514.1465 + 2360 6.9374042e-06 -2212.8244 -2212.8244 -3514.0377 3514.0377 + 2370 1.5643346e-06 -2212.8252 -2212.8252 -3518.0192 3518.0192 + 2380 2.3682612e-06 -2212.8262 -2212.8262 -3524.1021 3524.1021 + 2390 6.6862765e-07 -2212.8268 -2212.8268 -3533.6307 3533.6307 + 2400 6.655295e-08 -2212.8269 -2212.8269 -3533.3607 3533.3607 + 2410 3.249557e-07 -2212.8271 -2212.8271 -3533.5876 3533.5876 + 2420 5.7285421e-07 -2212.8273 -2212.8273 -3536.9187 3536.9187 + 2430 1.9165335e-08 -2212.8273 -2212.8273 -3537.7939 3537.7939 + 2431 2.3078329e-08 -2212.8273 -2212.8273 -3537.8243 3537.8243 +Loop time of 0.416289 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.7721717 -2212.82728832 -2212.82729008 + Force two-norm initial, final = 1.02668 0.00579851 + Force max component initial, final = 0.231587 0.000650075 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.274354 (65.9046) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221562 (0.532232) +Outpt time (%) = 0.00195432 (0.469462) +Other time (%) = 0.137766 (33.0937) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2212.8273 -2212.8273 -3537.8243 3537.8243 + 2432 2.3725792e-16 -2212.8273 -2212.8273 -3537.8243 3537.8243 +Loop time of 0.00454092 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82729008 -2212.82729008 -2212.82729008 + Force two-norm initial, final = 0.00582033 0.00582033 + Force max component initial, final = 0.000700972 0.000700972 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.277518 (6111.48) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00224066 (49.3437) +Outpt time (%) = 0.00195432 (43.0379) +Other time (%) = -0.277172 (-6103.86) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2209.2468 -2209.2468 -3059.7841 3059.7841 + 2410 9.027398e-08 -2209.2468 -2209.2468 -3059.7975 3059.7975 + 2420 9.8965789e-07 -2209.2474 -2209.2474 -3059.9375 3059.9375 + 2430 4.8290699e-06 -2209.2497 -2209.2497 -3060.5472 3060.5472 + 2440 2.586332e-05 -2209.2625 -2209.2625 -3063.8773 3063.8773 + 2450 0.00010034273 -2209.3082 -2209.3082 -3075.8177 3075.8177 + 2460 0.00044631277 -2209.5186 -2209.5186 -3131.9019 3131.9019 + 2470 0.001283892 -2210.0343 -2210.0343 -3280.1595 3280.1595 + 2480 0.0019985584 -2210.8577 -2210.8577 -3532.509 3532.509 + 2490 6.5626923e-06 -2211.2564 -2211.2564 -3440.2879 3440.2879 + 2500 0.00012586037 -2211.3302 -2211.3302 -3492.9458 3492.9458 + 2510 0.00012624668 -2211.424 -2211.424 -3457.2287 3457.2287 + 2520 7.5956418e-06 -2211.4745 -2211.4745 -3463.508 3463.508 + 2530 1.1566923e-05 -2211.46 -2211.46 -3469.735 3469.735 + 2540 1.6952132e-06 -2211.4131 -2211.4131 -3469.5628 3469.5628 + 2550 1.0188388e-06 -2211.4128 -2211.4128 -3462.7827 3462.7827 + 2560 8.8472589e-07 -2211.4085 -2211.4085 -3457.1306 3457.1306 + 2570 3.1824868e-09 -2211.4101 -2211.4101 -3461.5546 3461.5546 + 2580 1.7442397e-07 -2211.4108 -2211.4108 -3464.723 3464.723 + 2590 3.3039833e-07 -2211.4134 -2211.4134 -3461.9028 3461.9028 + 2600 8.7819663e-08 -2211.4157 -2211.4157 -3462.1853 3462.1853 +Loop time of 0.468572 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.24677609 -2211.41571163 -2211.41571664 + Force two-norm initial, final = 10.2235 0.0322687 + Force max component initial, final = 6.14088 0.0175135 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.299048 (63.8212) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00245476 (0.52388) +Outpt time (%) = 0.00217676 (0.464552) +Other time (%) = 0.164892 (35.1904) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14234 ave 14234 max 14234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14234 +Ave neighs/atom = 27.8552 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2211.4157 -2211.4157 -3462.1853 3462.1853 + 2610 8.9935276e-13 -2211.4157 -2211.4157 -3462.1853 3462.1853 + 2620 9.8600363e-12 -2211.4157 -2211.4157 -3462.1855 3462.1855 + 2630 4.8123998e-11 -2211.4157 -2211.4157 -3462.1864 3462.1864 + 2640 2.5810697e-10 -2211.4157 -2211.4157 -3462.1913 3462.1913 + 2650 1.0060187e-09 -2211.4157 -2211.4157 -3462.209 3462.209 + 2660 4.5819922e-09 -2211.4157 -2211.4157 -3462.297 3462.297 + 2670 1.3785993e-08 -2211.4157 -2211.4157 -3462.5791 3462.5791 + 2680 2.3072679e-08 -2211.4157 -2211.4157 -3463.3766 3463.3766 + 2690 5.3609989e-08 -2211.4157 -2211.4157 -3462.9195 3462.9195 + 2700 1.5645114e-07 -2211.4174 -2211.4174 -3462.64 3462.64 + 2705 2.1220631e-07 -2211.4203 -2211.4203 -3463.3095 3463.3095 +Loop time of 0.25281 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41571664 -2211.41970302 -2211.42031534 + Force two-norm initial, final = 0.0322687 0.00670979 + Force max component initial, final = 0.0175135 0.00350172 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.458749 (181.46) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00376678 (1.48996) +Outpt time (%) = 0.00325441 (1.2873) +Other time (%) = -0.21296 (-84.2373) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2212.757 -2212.757 -3585.2519 3585.2519 + 2560 9.9347618e-10 -2212.757 -2212.757 -3585.2516 3585.2516 + 2570 1.0892523e-08 -2212.757 -2212.757 -3585.2493 3585.2493 + 2580 5.3177391e-08 -2212.757 -2212.757 -3585.2391 3585.2391 + 2590 2.85591e-07 -2212.7572 -2212.7572 -3585.1833 3585.1833 + 2600 1.1193333e-06 -2212.7577 -2212.7577 -3584.9792 3584.9792 + 2610 5.2306812e-06 -2212.7602 -2212.7602 -3583.933 3583.933 + 2620 1.7603187e-05 -2212.7678 -2212.7678 -3580.1584 3580.1584 + 2630 4.3183242e-05 -2212.7854 -2212.7854 -3561.2753 3561.2753 + 2640 3.8133743e-05 -2212.799 -2212.799 -3538.1932 3538.1932 + 2650 4.1149285e-05 -2212.8155 -2212.8155 -3506.2535 3506.2535 + 2660 1.3310006e-05 -2212.8145 -2212.8145 -3503.0661 3503.0661 + 2670 3.8149405e-06 -2212.8258 -2212.8258 -3517.8025 3517.8025 + 2680 2.0928766e-07 -2212.8261 -2212.8261 -3517.7391 3517.7391 + 2690 9.576827e-07 -2212.8266 -2212.8266 -3522.9733 3522.9733 + 2700 3.7551171e-09 -2212.8271 -2212.8271 -3532.3202 3532.3202 + 2710 3.9753492e-09 -2212.8272 -2212.8272 -3532.4925 3532.4925 + 2720 4.1935398e-08 -2212.8272 -2212.8272 -3532.9388 3532.9388 + 2730 1.2794468e-07 -2212.8272 -2212.8272 -3535.2036 3535.2036 +Loop time of 0.432493 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75701694 -2212.82723323 -2212.82724229 + Force two-norm initial, final = 1.07249 0.00960281 + Force max component initial, final = 0.264594 0.00140235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.272368 (62.9763) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00223398 (0.516536) +Outpt time (%) = 0.00183296 (0.423813) +Other time (%) = 0.156058 (36.0833) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2212.8272 -2212.8272 -3535.2036 3535.2036 + 2731 6.6353722e-16 -2212.8272 -2212.8272 -3535.2036 3535.2036 +Loop time of 0.00443816 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82724229 -2212.82724229 -2212.82724229 + Force two-norm initial, final = 0.00973351 0.00973351 + Force max component initial, final = 0.0016775 0.0016775 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.275539 (6208.41) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00225806 (50.8783) +Outpt time (%) = 0.00183296 (41.3) +Other time (%) = -0.275192 (-6200.59) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2209.1641 -2209.1641 -3042.2297 3042.2297 + 2710 9.3495661e-08 -2209.1641 -2209.1641 -3042.2435 3042.2435 + 2720 1.0249738e-06 -2209.1647 -2209.1647 -3042.3882 3042.3882 + 2730 5.0013324e-06 -2209.1671 -2209.1671 -3043.0181 3043.0181 + 2740 2.678411e-05 -2209.1804 -2209.1804 -3046.4583 3046.4583 + 2750 0.00010388899 -2209.2277 -2209.2277 -3058.7903 3058.7903 + 2760 0.00046153979 -2209.4452 -2209.4452 -3116.6441 3116.6441 + 2770 0.0013228737 -2209.9755 -2209.9755 -3269.0666 3269.0666 + 2780 0.0020536839 -2210.8145 -2210.8145 -3528.4444 3528.4444 + 2790 6.6825543e-06 -2211.2218 -2211.2218 -3437.7397 3437.7397 + 2800 0.00012749854 -2211.2967 -2211.2967 -3491.4104 3491.4104 + 2810 0.00012740606 -2211.3945 -2211.3945 -3457.4622 3457.4622 + 2820 7.3609714e-06 -2211.4554 -2211.4554 -3464.0213 3464.0213 + 2830 1.1419427e-05 -2211.4476 -2211.4476 -3468.4882 3468.4882 + 2840 1.8129057e-06 -2211.415 -2211.415 -3468.1657 3468.1657 + 2850 1.1087009e-06 -2211.4147 -2211.4147 -3462.0458 3462.0458 + 2860 6.1514658e-08 -2211.411 -2211.411 -3460.0691 3460.0691 + 2870 3.7932743e-07 -2211.4117 -2211.4117 -3464.7043 3464.7043 + 2880 8.4629714e-07 -2211.4127 -2211.4127 -3465.9147 3465.9147 + 2890 2.2913587e-07 -2211.413 -2211.413 -3463.6307 3463.6307 + 2900 4.0095611e-08 -2211.4131 -2211.4131 -3463.54 3463.54 +Loop time of 0.509412 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.16405018 -2211.41306903 -2211.41308557 + Force two-norm initial, final = 10.4043 0.0210593 + Force max component initial, final = 6.30602 0.00815881 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.299547 (58.8024) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00245786 (0.482489) +Outpt time (%) = 0.00224328 (0.440367) +Other time (%) = 0.205164 (40.2747) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2211.4131 -2211.4131 -3463.54 3463.54 + 2910 3.8305173e-13 -2211.4131 -2211.4131 -3463.54 3463.54 + 2920 4.1998877e-12 -2211.4131 -2211.4131 -3463.54 3463.54 + 2930 2.050539e-11 -2211.4131 -2211.4131 -3463.5396 3463.5396 + 2940 1.1017889e-10 -2211.4131 -2211.4131 -3463.5378 3463.5378 + 2950 4.3243978e-10 -2211.4131 -2211.4131 -3463.531 3463.531 + 2960 2.0407008e-09 -2211.4131 -2211.4131 -3463.4976 3463.4976 + 2970 7.1342074e-09 -2211.4131 -2211.4131 -3463.3926 3463.3926 + 2980 2.7682373e-08 -2211.4132 -2211.4132 -3463.093 3463.093 + 2990 9.2888868e-08 -2211.4136 -2211.4136 -3463.2241 3463.2241 + 3000 3.1200963e-07 -2211.4156 -2211.4156 -3463.2627 3463.2627 + 3003 3.7462749e-07 -2211.4174 -2211.4174 -3462.9093 3462.9093 +Loop time of 0.259488 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41308557 -2211.41674311 -2211.41742768 + Force two-norm initial, final = 0.0210593 0.00734388 + Force max component initial, final = 0.00815881 0.00280677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.455781 (175.646) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00374174 (1.44197) +Outpt time (%) = 0.00332284 (1.28054) +Other time (%) = -0.203357 (-78.3685) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2212.7602 -2212.7602 -3583.5856 3583.5856 + 2860 9.0878635e-10 -2212.7602 -2212.7602 -3583.5853 3583.5853 + 2870 9.9639759e-09 -2212.7602 -2212.7602 -3583.583 3583.583 + 2880 4.8643735e-08 -2212.7602 -2212.7602 -3583.5728 3583.5728 + 2890 2.6123716e-07 -2212.7604 -2212.7604 -3583.5167 3583.5167 + 2900 1.0236332e-06 -2212.7608 -2212.7608 -3583.312 3583.312 + 2910 4.7810943e-06 -2212.7631 -2212.7631 -3582.2664 3582.2664 + 2920 1.6004174e-05 -2212.7701 -2212.7701 -3578.5456 3578.5456 + 2930 3.9742508e-05 -2212.787 -2212.787 -3560.753 3560.753 + 2940 3.9005824e-05 -2212.8007 -2212.8007 -3539.232 3539.232 + 2950 4.2394488e-05 -2212.817 -2212.817 -3506.2515 3506.2515 + 2960 1.0903904e-05 -2212.8222 -2212.8222 -3508.7341 3508.7341 + 2970 7.9210885e-07 -2212.8258 -2212.8258 -3515.6417 3515.6417 + 2980 2.0200403e-06 -2212.8266 -2212.8266 -3522.7814 3522.7814 + 2990 8.6750337e-08 -2212.827 -2212.827 -3536.5601 3536.5601 + 3000 4.2234653e-08 -2212.8271 -2212.8271 -3537.5014 3537.5014 + 3010 1.6124156e-07 -2212.8272 -2212.8272 -3537.0431 3537.0431 + 3018 9.816697e-09 -2212.8273 -2212.8273 -3536.5194 3536.5194 +Loop time of 0.425165 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76019425 -2212.82725953 -2212.82726079 + Force two-norm initial, final = 1.02576 0.00859213 + Force max component initial, final = 0.227789 0.000860338 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.254281 (59.8075) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00208831 (0.491176) +Outpt time (%) = 0.00170088 (0.400051) +Other time (%) = 0.167095 (39.3012) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2212.8273 -2212.8273 -3536.5194 3536.5194 + 3019 5.1961003e-16 -2212.8273 -2212.8273 -3536.5194 3536.5194 +Loop time of 0.00453401 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726079 -2212.82726079 -2212.82726079 + Force two-norm initial, final = 0.00861342 0.00861342 + Force max component initial, final = 0.000859006 0.000859006 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.257422 (5677.58) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00211215 (46.5846) +Outpt time (%) = 0.00170088 (37.5138) +Other time (%) = -0.256701 (-5661.68) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2209.4461 -2209.4461 -3095.9455 3095.9455 + 3010 8.1261481e-08 -2209.4462 -2209.4462 -3095.9576 3095.9576 + 3020 8.908636e-07 -2209.4467 -2209.4467 -3096.0841 3096.0841 + 3030 4.3471775e-06 -2209.4488 -2209.4488 -3096.6348 3096.6348 + 3040 2.3287655e-05 -2209.4603 -2209.4603 -3099.6434 3099.6434 + 3050 9.0423375e-05 -2209.5015 -2209.5015 -3110.4397 3110.4397 + 3060 0.00040379235 -2209.6922 -2209.6922 -3161.3418 3161.3418 + 3070 0.0011756897 -2210.1685 -2210.1685 -3297.4165 3297.4165 + 3080 0.0019028122 -2210.9629 -2210.9629 -3531.9216 3531.9216 + 3090 6.2137419e-06 -2211.3429 -2211.3429 -3443.7797 3443.7797 + 3100 0.00012068499 -2211.4141 -2211.4141 -3493.5598 3493.5598 + 3110 0.00011788007 -2211.5046 -2211.5046 -3461.828 3461.828 + 3120 8.2324007e-06 -2211.5473 -2211.5473 -3467.6533 3467.6533 + 3130 1.674278e-05 -2211.5256 -2211.5256 -3472.8796 3472.8796 + 3140 2.7916007e-06 -2211.4382 -2211.4382 -3471.9168 3471.9168 + 3150 2.0061065e-06 -2211.4354 -2211.4354 -3463.3969 3463.3969 + 3160 1.1132457e-07 -2211.4243 -2211.4243 -3460.3027 3460.3027 + 3170 7.9501587e-07 -2211.4224 -2211.4224 -3466.2137 3466.2137 + 3180 1.5693447e-06 -2211.4157 -2211.4157 -3467.5643 3467.5643 + 3190 4.5073873e-07 -2211.4159 -2211.4159 -3464.4349 3464.4349 + 3200 4.5605608e-08 -2211.4159 -2211.4159 -3461.1485 3461.1485 +Loop time of 0.515246 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.44612981 -2211.41591394 -2211.41592602 + Force two-norm initial, final = 9.69974 0.0858341 + Force max component initial, final = 5.72119 0.047264 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.299162 (58.062) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00242305 (0.47027) +Outpt time (%) = 0.00213933 (0.415206) +Other time (%) = 0.211522 (41.0526) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14236 ave 14236 max 14236 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14236 +Ave neighs/atom = 27.8591 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2211.4159 -2211.4159 -3461.1485 3461.1485 + 3210 6.3633514e-12 -2211.4159 -2211.4159 -3461.1485 3461.1485 + 3220 6.9764074e-11 -2211.4159 -2211.4159 -3461.1491 3461.1491 + 3230 3.4049413e-10 -2211.4159 -2211.4159 -3461.1516 3461.1516 + 3240 1.8259761e-09 -2211.4159 -2211.4159 -3461.1654 3461.1654 + 3250 7.1157226e-09 -2211.4159 -2211.4159 -3461.2154 3461.2154 + 3260 3.2334024e-08 -2211.4159 -2211.4159 -3461.465 3461.465 + 3270 9.6643573e-08 -2211.416 -2211.416 -3462.2715 3462.2715 + 3280 1.1522968e-07 -2211.416 -2211.416 -3464.531 3464.531 + 3290 2.436077e-07 -2211.416 -2211.416 -3462.9343 3462.9343 + 3300 6.6523309e-07 -2211.4164 -2211.4164 -3461.7677 3461.7677 + 3310 3.9228965e-10 -2211.4171 -2211.4171 -3462.9868 3462.9868 + 3315 4.1235142e-09 -2211.4172 -2211.4172 -3463.1569 3463.1569 +Loop time of 0.302931 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.41592602 -2211.41716658 -2211.41718539 + Force two-norm initial, final = 0.0858341 0.00985993 + Force max component initial, final = 0.047264 0.00176473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.473071 (156.165) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0038476 (1.27012) +Outpt time (%) = 0.0033021 (1.09005) +Other time (%) = -0.177289 (-58.5247) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14242 ave 14242 max 14242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14242 +Ave neighs/atom = 27.8708 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2212.7843 -2212.7843 -3595.2514 3595.2514 + 2460 8.5183106e-10 -2212.7843 -2212.7843 -3595.2512 3595.2512 + 2470 9.3395002e-09 -2212.7844 -2212.7844 -3595.2488 3595.2488 + 2480 4.5594855e-08 -2212.7844 -2212.7844 -3595.2386 3595.2386 + 2490 2.4485455e-07 -2212.7845 -2212.7845 -3595.1822 3595.1822 + 2500 9.5935967e-07 -2212.7849 -2212.7849 -3594.9762 3594.9762 + 2510 4.477836e-06 -2212.7871 -2212.7871 -3593.9243 3593.9243 + 2520 1.4961607e-05 -2212.7936 -2212.7936 -3590.1803 3590.1803 + 2530 3.5496467e-05 -2212.8084 -2212.8084 -3572.2591 3572.2591 + 2540 2.5631025e-05 -2212.8169 -2212.8169 -3552.706 3552.706 + 2550 1.9884537e-05 -2212.8226 -2212.8226 -3529.3403 3529.3403 + 2560 9.2947192e-06 -2212.8231 -2212.8231 -3526.0053 3526.0053 + 2570 6.9140458e-07 -2212.8262 -2212.8262 -3528.8317 3528.8317 + 2580 1.3513093e-06 -2212.8269 -2212.8269 -3532.3881 3532.3881 + 2590 5.4419317e-08 -2212.8272 -2212.8272 -3538.7396 3538.7396 + 2600 3.394569e-08 -2212.8273 -2212.8273 -3539.7127 3539.7127 + 2610 8.2312576e-08 -2212.8273 -2212.8273 -3538.9121 3538.9121 + 2620 1.1207289e-08 -2212.8273 -2212.8273 -3538.3012 3538.3012 +Loop time of 0.453191 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78434679 -2212.8272881 -2212.82728957 + Force two-norm initial, final = 0.993099 0.00850767 + Force max component initial, final = 0.219189 0.00125433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.257858 (56.8984) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00213075 (0.470165) +Outpt time (%) = 0.00172257 (0.380099) +Other time (%) = 0.191479 (42.2514) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2212.8273 -2212.8273 -3538.3012 3538.3012 + 2621 5.1311696e-16 -2212.8273 -2212.8273 -3538.3012 3538.3012 +Loop time of 0.00481606 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728957 -2212.82728957 -2212.82728957 + Force two-norm initial, final = 0.00855943 0.00855943 + Force max component initial, final = 0.00125025 0.00125025 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.261017 (5419.73) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00215507 (44.7475) +Outpt time (%) = 0.00172257 (35.7673) +Other time (%) = -0.260079 (-5400.24) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2212.7569 -2212.7569 -3576.0451 3576.0451 + 2710 9.7188068e-10 -2212.7569 -2212.7569 -3576.0448 3576.0448 + 2720 1.0655727e-08 -2212.7569 -2212.7569 -3576.0423 3576.0423 + 2730 5.2020408e-08 -2212.7569 -2212.7569 -3576.0313 3576.0313 + 2740 2.7935936e-07 -2212.7571 -2212.7571 -3575.9708 3575.9708 + 2750 1.0944557e-06 -2212.7576 -2212.7576 -3575.75 3575.75 + 2760 5.1075637e-06 -2212.76 -2212.76 -3574.6212 3574.6212 + 2770 1.7028743e-05 -2212.7675 -2212.7675 -3570.5953 3570.5953 + 2780 4.0679004e-05 -2212.785 -2212.785 -3551.2495 3551.2495 + 2790 3.9470732e-05 -2212.799 -2212.799 -3527.7597 3527.7597 + 2800 4.8517836e-05 -2212.8172 -2212.8172 -3502.3963 3502.3963 + 2810 8.7285573e-06 -2212.8241 -2212.8241 -3514.6913 3514.6913 + 2820 9.8939597e-07 -2212.8256 -2212.8256 -3517.317 3517.317 + 2830 1.8116437e-06 -2212.8264 -2212.8264 -3522.5611 3522.5611 + 2840 2.7149667e-07 -2212.8269 -2212.8269 -3531.9314 3531.9314 + 2850 4.3695263e-08 -2212.8271 -2212.8271 -3532.9231 3532.9231 + 2860 1.6559846e-07 -2212.8271 -2212.8271 -3533.7939 3533.7939 + 2870 2.8425824e-07 -2212.8272 -2212.8272 -3536.1616 3536.1616 + 2874 3.9903523e-08 -2212.8273 -2212.8273 -3536.1954 3536.1954 +Loop time of 0.478011 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75691608 -2212.82725719 -2212.82726209 + Force two-norm initial, final = 1.06077 0.00846157 + Force max component initial, final = 0.264354 0.000819038 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.262966 (55.0126) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021832 (0.456726) +Outpt time (%) = 0.00185966 (0.389042) +Other time (%) = 0.211002 (44.1416) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2212.8273 -2212.8273 -3536.1954 3536.1954 + 2875 5.0194754e-16 -2212.8273 -2212.8273 -3536.1954 3536.1954 +Loop time of 0.00488591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726209 -2212.82726209 -2212.82726209 + Force two-norm initial, final = 0.00846576 0.00846576 + Force max component initial, final = 0.000818597 0.000818597 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.26613 (5446.89) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220823 (45.1959) +Outpt time (%) = 0.00185966 (38.0618) +Other time (%) = -0.265312 (-5430.15) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2212.776 -2212.776 -3598.3431 3598.3431 + 2960 8.8762323e-10 -2212.776 -2212.776 -3598.3429 3598.3429 + 2970 9.731925e-09 -2212.776 -2212.776 -3598.3405 3598.3405 + 2980 4.7510618e-08 -2212.776 -2212.776 -3598.33 3598.33 + 2990 2.5514165e-07 -2212.7762 -2212.7762 -3598.2726 3598.2726 + 3000 9.9965191e-07 -2212.7766 -2212.7766 -3598.0629 3598.0629 + 3010 4.6655048e-06 -2212.7789 -2212.7789 -3596.9913 3596.9913 + 3020 1.5579348e-05 -2212.7856 -2212.7856 -3593.1718 3593.1718 + 3030 3.6638909e-05 -2212.8011 -2212.8011 -3574.8621 3574.8621 + 3040 2.887574e-05 -2212.8109 -2212.8109 -3554.7553 3554.7553 + 3050 3.0677791e-05 -2212.8214 -2212.8214 -3531.3628 3531.3628 + 3060 1.1181293e-05 -2212.8227 -2212.8227 -3524.6183 3524.6183 + 3070 6.842464e-07 -2212.8262 -2212.8262 -3529.3546 3529.3546 + 3080 1.3419575e-06 -2212.8269 -2212.8269 -3532.5419 3532.5419 + 3090 7.1418657e-08 -2212.8272 -2212.8272 -3537.9361 3537.9361 + 3100 2.8169056e-08 -2212.8272 -2212.8272 -3538.9238 3538.9238 + 3110 7.5142637e-08 -2212.8273 -2212.8273 -3538.5997 3538.5997 + 3117 4.4031689e-09 -2212.8273 -2212.8273 -3538.0896 3538.0896 +Loop time of 0.470626 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77601704 -2212.82728707 -2212.82728788 + Force two-norm initial, final = 1.01375 0.00815424 + Force max component initial, final = 0.227712 0.000986795 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.25304 (53.7667) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00210786 (0.447884) +Outpt time (%) = 0.00182009 (0.386737) +Other time (%) = 0.213658 (45.3986) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2212.8273 -2212.8273 -3538.0896 3538.0896 + 3118 4.8497707e-16 -2212.8273 -2212.8273 -3538.0896 3538.0896 +Loop time of 0.0049839 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728788 -2212.82728788 -2212.82728788 + Force two-norm initial, final = 0.00832142 0.00832142 + Force max component initial, final = 0.00115855 0.00115855 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.256224 (5141.04) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021317 (42.7717) +Outpt time (%) = 0.00182009 (36.5193) +Other time (%) = -0.255192 (-5120.33) + +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: 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 +Loop time of 47.5337 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 13.5795 (28.5681) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 33.9543 (71.4319) + +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: 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 diff --git a/examples/tad/log.tad.1Jan11.linux.3 b/examples/tad/log.tad.1Jan11.linux.3 new file mode 100644 index 0000000000..2c9ef692e0 --- /dev/null +++ b/examples/tad/log.tad.1Jan11.linux.3 @@ -0,0 +1,10 @@ +LAMMPS (8 Jan 2011) +Running on 3 partitions of processors +Step CPU Clock Event +1000 0.000 0.000 0 +1550 13.834 1251.448 1 +1650 18.730 1478.980 2 +1850 25.227 1934.033 3 +1950 30.512 2161.574 4 +2250 41.403 2844.185 5 +Loop time of 47.5346 on 3 procs for 2000 steps with 0 atoms diff --git a/examples/tad/log.tad.2.1Jan11.linux.3 b/examples/tad/log.tad.2.1Jan11.linux.3 new file mode 100644 index 0000000000..79f2573a9e --- /dev/null +++ b/examples/tad/log.tad.2.1Jan11.linux.3 @@ -0,0 +1,2868 @@ +LAMMPS (8 Jan 2011) +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 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 = 1.70934 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 4.1542 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 4.02405 (96.867) +Neigh time (%) = 0.0547185 (1.31719) +Comm time (%) = 0.0143542 (0.345536) +Outpt time (%) = 0.00129128 (0.0310836) +Other time (%) = 0.0597887 (1.43924) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.1126 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 0.0958982 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 (%) = 0.0917096 (95.6323) +Neigh time (%) = 0.00192475 (2.00708) +Comm time (%) = 0.000714302 (0.744855) +Outpt time (%) = 0.000196218 (0.204611) +Other time (%) = 0.00135326 (1.41115) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 + 1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654 + 1170 5.4924821e-09 -2210.3277 -2210.3277 -2894.16 2894.16 + 1180 2.6823133e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364 + 1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072 + 1200 5.6941398e-07 -2210.3281 -2210.3281 -2893.536 2893.536 + 1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444 + 1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466 + 1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405 + 1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077 + 1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238 + 1260 7.8610016e-06 -2210.3556 -2210.3556 -2950.2635 2950.2635 + 1270 3.103334e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128 + 1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994 + 1290 3.2733192e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865 + 1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904 + 1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686 + 1320 1.2250414e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221 + 1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733 + 1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275 + 1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624 +Loop time of 0.343087 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32771293 -2210.37997743 -2210.37935652 + Force two-norm initial, final = 0.761559 0.223978 + Force max component initial, final = 0.141109 0.115869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.306559 (89.3531) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00249386 (0.726888) +Outpt time (%) = 0.00215507 (0.62814) +Other time (%) = 0.0318792 (9.29187) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624 + 1360 4.3328897e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621 + 1370 4.7501888e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594 + 1380 2.3179453e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476 + 1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827 + 1400 4.8191865e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472 + 1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734 + 1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038 + 1430 3.5192588e-07 -2210.38 -2210.38 -2884.9637 2884.9637 + 1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413 + 1450 3.4131705e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337 + 1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776 + 1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585 + 1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841 + 1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409 + 1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758 + 1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871 +Loop time of 0.273252 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.37935652 -2210.37998812 -2210.37999469 + Force two-norm initial, final = 0.223978 0.00662292 + Force max component initial, final = 0.115869 0.00339832 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.553322 (202.495) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0045166 (1.65291) +Outpt time (%) = 0.00375295 (1.37344) +Other time (%) = -0.28834 (-105.521) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 + 1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687 + 1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209 + 1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889 + 1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784 + 1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143 + 1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397 + 1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793 + 1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535 + 1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317 + 1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522 + 1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.284523 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.3373777 -2213.33737924 + Force two-norm initial, final = 0.469509 0.00806101 + Force max component initial, final = 0.0569166 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.24299 (85.4026) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00206327 (0.72517) +Outpt time (%) = 0.00177932 (0.625369) +Other time (%) = 0.0376904 (13.2469) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.00360107 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737924 -2213.33737924 -2213.33737924 + Force two-norm initial, final = 0.00806101 0.00806101 + Force max component initial, final = 0.00101257 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.24606 (6832.96) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00208855 (57.9979) +Outpt time (%) = 0.00177932 (49.4108) +Other time (%) = -0.246327 (-6840.37) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 + 1960 1.5298966e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341 + 1970 1.6774528e-09 -2210.3201 -2210.3201 -2984.637 2984.637 + 1980 8.191603e-09 -2210.3201 -2210.3201 -2984.6497 2984.6497 + 1990 4.4043301e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196 + 2000 1.7366997e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736 + 2010 8.297322e-07 -2210.3206 -2210.3206 -2986.245 2986.245 + 2020 3.1280964e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143 + 2030 1.0321816e-05 -2210.3256 -2210.3256 -3001.3548 3001.3548 + 2040 2.357197e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566 + 2050 6.5744998e-08 -2210.352 -2210.352 -2977.6133 2977.6133 + 2060 5.679337e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595 + 2070 1.7533511e-06 -2210.3578 -2210.3578 -2960.0546 2960.0546 + 2080 6.3990688e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118 + 2090 1.2071724e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833 + 2100 5.3510699e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078 + 2110 3.1027511e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323 + 2120 3.8245441e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031 + 2130 1.6048234e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563 + 2140 8.3390839e-08 -2210.3662 -2210.3662 -2927.144 2927.144 + 2150 1.1404808e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368 +Loop time of 0.350683 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32008704 -2210.36646754 -2210.36646754 + Force two-norm initial, final = 0.420868 0.0176185 + Force max component initial, final = 0.164469 0.00364235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.307654 (87.7298) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00248384 (0.708287) +Outpt time (%) = 0.00223613 (0.637649) +Other time (%) = 0.0383096 (10.9243) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2160 2.6810821e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2170 2.9399041e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2180 1.4362194e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2190 7.7377017e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363 + 2200 3.0758218e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347 + 2210 1.5285848e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267 + 2220 6.9065411e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925 + 2230 5.2984383e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599 + 2240 9.1976986e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703 + 2250 1.8852591e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062 + 2260 8.4849735e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636 + 2263 2.8403341e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108 +Loop time of 0.203006 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36646754 -2210.36667402 -2210.36667448 + Force two-norm initial, final = 0.0176185 0.00939525 + Force max component initial, final = 0.00364235 0.00201016 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.483154 (238) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00390649 (1.92432) +Outpt time (%) = 0.0034492 (1.69906) +Other time (%) = -0.287503 (-141.623) + +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: 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2360 2.4136667e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2370 2.6463453e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624 + 2380 1.2919181e-08 -2213.3235 -2213.3235 -3384.2627 3384.2627 + 2390 6.9375323e-08 -2213.3235 -2213.3235 -3384.2643 3384.2643 + 2400 2.7177454e-07 -2213.3236 -2213.3236 -3384.2698 3384.2698 + 2410 1.2674865e-06 -2213.3242 -2213.3242 -3384.2943 3384.2943 + 2420 4.2353126e-06 -2213.326 -2213.326 -3384.3357 3384.3357 + 2430 1.0918156e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338 + 2440 1.1142884e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492 + 2450 5.3493768e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646 + 2460 3.8701101e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529 + 2470 6.3677821e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689 + 2480 5.6946741e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752 + 2490 1.3585e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484 + 2500 1.4404819e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376 + 2510 5.0415102e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787 + 2520 8.3323661e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002 + 2527 1.1571819e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143 +Loop time of 0.316774 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32344576 -2213.33738416 -2213.33738484 + Force two-norm initial, final = 0.528633 0.00481446 + Force max component initial, final = 0.0645648 0.000839477 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.258776 (81.6911) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222349 (0.701918) +Outpt time (%) = 0.00185108 (0.584354) +Other time (%) = 0.0539231 (17.0226) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2530 1.461046e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2540 4.3853445e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2550 3.7656964e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2560 1.7392824e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2570 9.0265585e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2580 3.5138669e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142 + 2584 6.5583557e-11 -2213.3374 -2213.3374 -3383.414 3383.414 +Loop time of 0.104837 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738484 -2213.33738487 -2213.33738488 + Force two-norm initial, final = 0.00481446 0.00469678 + Force max component initial, final = 0.000839477 0.000834097 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.343434 (327.588) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00294375 (2.80793) +Outpt time (%) = 0.00247502 (2.36083) +Other time (%) = -0.244016 (-232.757) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 + 2810 5.8798631e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684 + 2820 6.4472507e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673 + 2830 3.1492006e-08 -2210.2792 -2210.2792 -2897.8628 2897.8628 + 2840 1.6951859e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377 + 2850 6.7193658e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461 + 2860 3.2821352e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741 + 2870 1.3585261e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205 + 2880 4.5479354e-05 -2210.3028 -2210.3028 -2886.963 2886.963 + 2890 4.8228068e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603 + 2900 4.8688085e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748 + 2910 2.1476454e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476 + 2920 3.3235415e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434 + 2930 8.7216515e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658 + 2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084 + 2950 5.4237764e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897 + 2960 1.1053916e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001 + 2970 4.2797501e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886 + 2980 4.952366e-07 -2210.3652 -2210.3652 -2896.735 2896.735 + 2990 1.4667392e-06 -2210.366 -2210.366 -2898.7478 2898.7478 + 3000 2.0477085e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784 +Loop time of 0.369479 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.27913224 -2210.36659674 -2210.36659674 + Force two-norm initial, final = 0.825083 0.0135736 + Force max component initial, final = 0.110945 0.00166236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.309401 (83.7398) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00248027 (0.671288) +Outpt time (%) = 0.00225902 (0.611406) +Other time (%) = 0.0553386 (14.9775) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3010 1.5913469e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3020 1.7449697e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3030 8.5246065e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3040 4.5926457e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787 + 3050 1.8254823e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795 + 3060 9.0686205e-10 -2210.3666 -2210.3666 -2901.584 2901.584 + 3070 4.0615759e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008 + 3080 2.6210723e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047 + 3090 5.7025661e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006 + 3100 1.3012628e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849 + 3105 4.2214238e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252 +Loop time of 0.197095 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36659674 -2210.3667094 -2210.36671018 + Force two-norm initial, final = 0.0135736 0.00748907 + Force max component initial, final = 0.00166236 0.000944124 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.472802 (239.885) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0037992 (1.9276) +Outpt time (%) = 0.0033493 (1.69934) +Other time (%) = -0.282856 (-143.512) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2899 -2213.2899 -3385.937 3385.937 + 1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937 + 1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369 + 1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363 + 1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933 + 1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211 + 1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613 + 1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613 + 1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513 + 1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967 + 1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635 + 1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067 + 1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245 + 1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602 + 1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519 + 1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519 + 1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368 + 1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809 + 1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061 +Loop time of 0.325834 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2898737 -2213.33737885 -2213.33737963 + Force two-norm initial, final = 0.437271 0.00494911 + Force max component initial, final = 0.0416374 0.000430705 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.255045 (78.2746) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0022192 (0.681083) +Outpt time (%) = 0.00192213 (0.589911) +Other time (%) = 0.0666475 (20.4544) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 + 1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061 +Loop time of 0.00372791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737963 -2213.33737963 -2213.33737963 + Force two-norm initial, final = 0.00494911 0.00494911 + Force max component initial, final = 0.000430705 0.000430705 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.258074 (6922.76) +Neigh time (%) = 0 (0) +Comm time (%) = 0.002244 (60.1944) +Outpt time (%) = 0.00192213 (51.5605) +Other time (%) = -0.258512 (-6934.51) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693 + 1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693 + 1770 2.2358989e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691 + 1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687 + 1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659 + 1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559 + 1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034 + 1820 3.6877896e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993 + 1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665 + 1840 1.9177706e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524 + 1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624 + 1860 3.3368732e-06 -2213.336 -2213.336 -3382.669 3382.669 + 1870 6.3720493e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616 + 1880 9.9199401e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426 + 1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428 + 1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428 + 1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712 + 1920 8.1989127e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646 + 1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028 +Loop time of 0.339166 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30360857 -2213.33736719 -2213.33737 + Force two-norm initial, final = 0.485909 0.00530168 + Force max component initial, final = 0.043725 0.000398973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.262015 (77.2527) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222874 (0.657123) +Outpt time (%) = 0.00187325 (0.552312) +Other time (%) = 0.0730491 (21.5379) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028 + 1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028 +Loop time of 0.00399518 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737 -2213.33737 -2213.33737 + Force two-norm initial, final = 0.00530168 0.00530168 + Force max component initial, final = 0.000398973 0.000398973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.26525 (6639.25) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00225258 (56.3824) +Outpt time (%) = 0.00187325 (46.8879) +Other time (%) = -0.265381 (-6642.52) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739 + 1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739 + 1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738 + 1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735 + 1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715 + 1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641 + 1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266 + 1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927 + 1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845 + 1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502 + 1950 4.8227525e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954 + 1960 6.6942333e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845 + 1970 1.4009561e-07 -2213.337 -2213.337 -3383.4408 3383.4408 + 1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566 + 1990 4.657633e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451 + 2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344 + 2010 6.9535889e-08 -2213.3373 -2213.3373 -3383.424 3383.424 + 2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766 + 2024 1.2268312e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.333896 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29255922 -2213.33737059 -2213.33737216 + Force two-norm initial, final = 0.34231 0.00537878 + Force max component initial, final = 0.0293883 0.000432119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.254807 (76.3132) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00220037 (0.658997) +Outpt time (%) = 0.00189161 (0.566528) +Other time (%) = 0.0749974 (22.4613) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058 + 2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.00379395 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737216 -2213.33737216 -2213.33737216 + Force two-norm initial, final = 0.00537878 0.00537878 + Force max component initial, final = 0.000432119 0.000432119 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.257843 (6796.16) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222349 (58.6062) +Outpt time (%) = 0.00189161 (49.8586) +Other time (%) = -0.258164 (-6804.63) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414 + 1960 2.1724451e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414 + 1970 2.3819892e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413 + 1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541 + 1990 6.2540698e-08 -2213.2225 -2213.2225 -3395.539 3395.539 + 2000 2.4628316e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319 + 2010 1.1770353e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944 + 2020 4.352982e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518 + 2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564 + 2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851 + 2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055 + 2060 3.5868294e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877 + 2070 1.2007654e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978 + 2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502 + 2090 2.3427813e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558 + 2100 1.0574463e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832 + 2110 9.0522992e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891 + 2120 1.4458449e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316 + 2124 1.4141236e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.338007 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2224704 -2213.33736964 -2213.33737137 + Force two-norm initial, final = 0.501521 0.00561915 + Force max component initial, final = 0.0467143 0.000483905 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.255992 (75.7358) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021925 (0.648654) +Outpt time (%) = 0.00192499 (0.569512) +Other time (%) = 0.0778973 (23.0461) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866 + 2125 2.211402e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.00385499 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737137 -2213.33737137 -2213.33737137 + Force two-norm initial, final = 0.00561915 0.00561915 + Force max component initial, final = 0.000483905 0.000483905 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.259043 (6719.68) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221777 (57.5298) +Outpt time (%) = 0.00192499 (49.9351) +Other time (%) = -0.259331 (-6727.14) + +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 = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464 + 2060 1.7035757e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463 + 2070 1.867801e-09 -2213.3054 -2213.3054 -3389.046 3389.046 + 2080 9.1183661e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443 + 2090 4.8964662e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353 + 2100 1.9179495e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025 + 2110 8.9432467e-07 -2213.306 -2213.306 -3388.8361 3388.8361 + 2120 2.9832592e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645 + 2130 7.9101592e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113 + 2140 1.405974e-05 -2213.316 -2213.316 -3385.9997 3385.9997 + 2150 3.1447587e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969 + 2160 9.2626657e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752 + 2170 7.9014496e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377 + 2180 1.0390015e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703 + 2190 1.8468897e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298 + 2200 6.6229392e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845 + 2210 1.5304291e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909 + 2216 4.2859741e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991 +Loop time of 0.327132 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30543094 -2213.3373842 -2213.33738492 + Force two-norm initial, final = 0.444116 0.00596568 + Force max component initial, final = 0.0413268 0.000511123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.243234 (74.3535) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00213313 (0.65207) +Outpt time (%) = 0.00177383 (0.542238) +Other time (%) = 0.0799909 (24.4522) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 + 2217 2.4925603e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991 +Loop time of 0.00387692 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738492 -2213.33738492 -2213.33738492 + Force two-norm initial, final = 0.00596568 0.00596568 + Force max component initial, final = 0.000511123 0.000511123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.246287 (6352.65) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00215697 (55.6362) +Outpt time (%) = 0.00177383 (45.7536) +Other time (%) = -0.246341 (-6354.04) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1860 9.759104e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146 + 1870 1.0700432e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1880 5.2252036e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147 + 1890 2.8095858e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151 + 1900 1.1066536e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165 + 1910 5.2926042e-07 -2213.286 -2213.286 -3388.6225 3388.6225 + 1920 1.9688234e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296 + 1930 8.9708788e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321 + 1940 2.5679603e-05 -2213.3006 -2213.3006 -3387.164 3387.164 + 1950 5.398913e-05 -2213.3268 -2213.3268 -3384.478 3384.478 + 1960 9.333835e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052 + 1970 1.9692679e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047 + 1980 4.6996224e-07 -2213.337 -2213.337 -3383.446 3383.446 + 1990 1.7097307e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242 + 2000 1.1357801e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483 + 2010 2.8598062e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935 + 2020 8.6657802e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997 +Loop time of 0.339561 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28569783 -2213.33732567 -2213.33733387 + Force two-norm initial, final = 0.33614 0.00828103 + Force max component initial, final = 0.0352185 0.000575638 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.249333 (73.4281) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00211716 (0.623498) +Outpt time (%) = 0.00175929 (0.518107) +Other time (%) = 0.0863514 (25.4303) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997 + 2021 4.80281e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997 +Loop time of 0.00399494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733387 -2213.33733387 -2213.33733387 + Force two-norm initial, final = 0.00828103 0.00828103 + Force max component initial, final = 0.000575638 0.000575638 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.2524 (6317.99) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00214124 (53.5987) +Outpt time (%) = 0.00175929 (44.038) +Other time (%) = -0.252306 (-6315.63) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2819 -2213.2819 -3379.494 3379.494 + 2060 4.1041294e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942 + 2070 4.4998678e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953 + 2080 2.197028e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002 + 2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272 + 2100 4.634777e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254 + 2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168 + 2120 7.5990359e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368 + 2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723 + 2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212 + 2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284 + 2160 1.7480414e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907 + 2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583 + 2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411 + 2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497 + 2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039 + 2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466 + 2220 6.8343454e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999 + 2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964 +Loop time of 0.35777 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28193621 -2213.33734644 -2213.3373494 + Force two-norm initial, final = 0.689328 0.00700012 + Force max component initial, final = 0.0833432 0.000442433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.259173 (72.4413) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00223017 (0.623352) +Outpt time (%) = 0.00190043 (0.531189) +Other time (%) = 0.0944662 (26.4042) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964 + 2228 3.4319161e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964 +Loop time of 0.00394106 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373494 -2213.3373494 -2213.3373494 + Force two-norm initial, final = 0.00700012 0.00700012 + Force max component initial, final = 0.000442433 0.000442433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.262233 (6653.88) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00225496 (57.2172) +Outpt time (%) = 0.00190043 (48.2214) +Other time (%) = -0.262448 (-6659.32) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826 + 2260 4.8449217e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828 + 2270 5.3122686e-09 -2213.2572 -2213.2572 -3375.5844 3375.5844 + 2280 2.5941132e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916 + 2290 1.3949918e-07 -2213.2572 -2213.2572 -3375.631 3375.631 + 2300 5.496241e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742 + 2310 2.6322907e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904 + 2320 9.7636186e-06 -2213.263 -2213.263 -3378.843 3378.843 + 2330 3.9612435e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494 + 2340 4.844093e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143 + 2350 6.3444828e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591 + 2360 1.4017166e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554 + 2370 3.7843556e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013 + 2380 5.725823e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216 + 2390 5.2771817e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511 + 2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743 + 2410 4.1351672e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717 + 2420 8.5422702e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531 +Loop time of 0.348172 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25716336 -2213.33732655 -2213.33733571 + Force two-norm initial, final = 0.748959 0.00987454 + Force max component initial, final = 0.0606848 0.00111504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.248876 (71.4807) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00212979 (0.611707) +Outpt time (%) = 0.00178504 (0.512689) +Other time (%) = 0.0953813 (27.3949) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531 + 2421 6.8290513e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531 +Loop time of 0.00412393 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733571 -2213.33733571 -2213.33733571 + Force two-norm initial, final = 0.00987454 0.00987454 + Force max component initial, final = 0.00111504 0.00111504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.251919 (6108.71) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00215602 (52.2807) +Outpt time (%) = 0.00178504 (43.285) +Other time (%) = -0.251736 (-6104.28) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225 + 2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225 + 2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224 + 2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221 + 2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204 + 2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132 + 2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595 + 2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982 + 2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036 + 2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564 + 2570 7.7478716e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603 + 2580 6.7369487e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773 + 2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081 + 2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498 + 2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844 + 2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776 + 2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.366961 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.327815 -2213.33738222 -2213.33738274 + Force two-norm initial, final = 0.222772 0.00285014 + Force max component initial, final = 0.0222752 0.000188521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.258542 (70.4548) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222063 (0.605141) +Outpt time (%) = 0.00193095 (0.526201) +Other time (%) = 0.104268 (28.4139) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 + 2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.004004 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738274 -2213.33738274 -2213.33738274 + Force two-norm initial, final = 0.00285014 0.00285014 + Force max component initial, final = 0.000188521 0.000188521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.26159 (6533.21) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00224638 (56.1034) +Outpt time (%) = 0.00193095 (48.2256) +Other time (%) = -0.261763 (-6537.54) + +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: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 1960 9.6005254e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577 + 1970 1.0526574e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576 + 1980 5.1403568e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573 + 1990 2.7640834e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557 + 2000 1.088961e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498 + 2010 5.2120027e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199 + 2020 1.9445433e-06 -2213.3089 -2213.3089 -3386.112 3386.112 + 2030 8.7364973e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994 + 2040 1.885014e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573 + 2050 2.3891935e-05 -2213.3315 -2213.3315 -3383.613 3383.613 + 2060 7.8691887e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122 + 2070 1.373561e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316 + 2080 4.4003097e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249 + 2090 1.6069711e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855 + 2100 2.863136e-08 -2213.3374 -2213.3374 -3383.375 3383.375 + 2110 4.945556e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204 + 2120 1.8255411e-08 -2213.3374 -2213.3374 -3383.378 3383.378 + 2125 4.0832471e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.367431 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30773728 -2213.33738167 -2213.33738232 + Force two-norm initial, final = 0.333397 0.00513242 + Force max component initial, final = 0.0311417 0.000345599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.256191 (69.7249) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00218678 (0.595152) +Outpt time (%) = 0.00195479 (0.532016) +Other time (%) = 0.107099 (29.1479) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 2126 1.8448885e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.00403094 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738232 -2213.33738232 -2213.33738232 + Force two-norm initial, final = 0.00513242 0.00513242 + Force max component initial, final = 0.000345599 0.000345599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.259217 (6430.69) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221181 (54.8708) +Outpt time (%) = 0.00195479 (48.4947) +Other time (%) = -0.259353 (-6434.05) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.279 -2213.279 -3383.9095 3383.9095 + 2060 2.7846724e-10 -2213.279 -2213.279 -3383.9096 3383.9096 + 2070 3.0531193e-09 -2213.279 -2213.279 -3383.9106 3383.9106 + 2080 1.4905078e-08 -2213.279 -2213.279 -3383.9151 3383.9151 + 2090 8.0041566e-08 -2213.279 -2213.279 -3383.9398 3383.9398 + 2100 3.1359035e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291 + 2110 1.4634578e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729 + 2120 4.9142257e-06 -2213.282 -2213.282 -3385.8876 3385.8876 + 2130 1.4128597e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451 + 2140 2.9224413e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629 + 2150 5.6498393e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584 + 2160 4.0749621e-06 -2213.336 -2213.336 -3385.0199 3385.0199 + 2170 8.2333707e-07 -2213.3364 -2213.3364 -3382.892 3382.892 + 2180 1.0497411e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746 + 2190 2.7608407e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949 + 2200 6.1062305e-08 -2213.3372 -2213.3372 -3383.104 3383.104 + 2210 1.5256637e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975 + 2220 2.6704776e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073 + 2230 6.8526531e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852 + 2236 2.1545614e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.395529 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2789707 -2213.33734712 -2213.33734808 + Force two-norm initial, final = 0.56781 0.00735174 + Force max component initial, final = 0.0624999 0.000470745 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.273472 (69.1408) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00234795 (0.593622) +Outpt time (%) = 0.00210333 (0.531776) +Other time (%) = 0.117606 (29.7338) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888 + 2237 3.7853526e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.00406218 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734808 -2213.33734808 -2213.33734808 + Force two-norm initial, final = 0.00735174 0.00735174 + Force max component initial, final = 0.000470745 0.000470745 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.276526 (6807.33) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00237274 (58.4106) +Outpt time (%) = 0.00210333 (51.7784) +Other time (%) = -0.27694 (-6817.52) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674 + 2160 4.7985916e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673 + 2170 5.2611464e-09 -2213.2611 -2213.2611 -3398.266 3398.266 + 2180 2.5683617e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604 + 2190 1.3789869e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297 + 2200 5.3988794e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179 + 2210 2.5107266e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511 + 2220 8.2992314e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017 + 2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163 + 2240 3.3601886e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631 + 2250 7.0060091e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395 + 2260 7.9442471e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414 + 2270 7.2349361e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294 + 2280 1.1398037e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951 + 2290 3.2511041e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635 + 2300 4.6408908e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608 + 2310 1.4104968e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878 + 2320 2.4891624e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277 + 2330 6.2609454e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759 + 2333 9.4099917e-09 -2213.3373 -2213.3373 -3383.403 3383.403 +Loop time of 0.393947 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26108707 -2213.33733837 -2213.33733897 + Force two-norm initial, final = 0.745372 0.00781094 + Force max component initial, final = 0.0730043 0.000540572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.269276 (68.3534) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00227928 (0.578576) +Outpt time (%) = 0.002105 (0.534335) +Other time (%) = 0.120287 (30.5337) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2333 0 -2213.3373 -2213.3373 -3383.403 3383.403 + 2334 4.2730004e-16 -2213.3373 -2213.3373 -3383.403 3383.403 +Loop time of 0.00406694 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733897 -2213.33733897 -2213.33733897 + Force two-norm initial, final = 0.00781094 0.00781094 + Force max component initial, final = 0.000540572 0.000540572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.272333 (6696.26) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00230622 (56.7065) +Outpt time (%) = 0.002105 (51.7587) +Other time (%) = -0.272677 (-6704.73) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3202 -2213.3202 -3392.9844 3392.9844 + 2260 7.5019653e-11 -2213.3202 -2213.3202 -3392.9843 3392.9843 + 2270 8.2255249e-10 -2213.3202 -2213.3202 -3392.983 3392.983 + 2280 4.0165421e-09 -2213.3202 -2213.3202 -3392.9772 3392.9772 + 2290 2.1593415e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454 + 2300 8.5000284e-08 -2213.3202 -2213.3202 -3392.83 3392.83 + 2310 4.052674e-07 -2213.3204 -2213.3204 -3392.251 3392.251 + 2320 1.489638e-06 -2213.321 -2213.321 -3390.3312 3390.3312 + 2330 6.3507651e-06 -2213.3235 -2213.3235 -3383.617 3383.617 + 2340 1.191892e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363 + 2350 1.4402284e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328 + 2360 6.6855013e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113 + 2370 2.2765416e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181 + 2380 8.7597804e-07 -2213.337 -2213.337 -3384.07 3384.07 + 2390 3.9800502e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384 + 2400 9.5799426e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819 + 2410 4.1403479e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938 + 2420 3.5463739e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829 + 2421 4.3850646e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282 +Loop time of 0.374079 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32015716 -2213.33738337 -2213.33738379 + Force two-norm initial, final = 0.294715 0.00452904 + Force max component initial, final = 0.0683943 0.00121876 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.250798 (67.0441) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0021534 (0.575653) +Outpt time (%) = 0.00202703 (0.541873) +Other time (%) = 0.119101 (31.8383) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282 + 2422 1.4366066e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282 +Loop time of 0.00408506 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738379 -2213.33738379 -2213.33738379 + Force two-norm initial, final = 0.00452904 0.00452904 + Force max component initial, final = 0.00121876 0.00121876 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.253856 (6214.25) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00217819 (53.3209) +Outpt time (%) = 0.00202703 (49.6206) +Other time (%) = -0.253976 (-6217.19) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2843 -2213.2843 -3394.0285 3394.0285 + 2360 2.2311233e-10 -2213.2843 -2213.2843 -3394.0284 3394.0284 + 2370 2.4462873e-09 -2213.2843 -2213.2843 -3394.0274 3394.0274 + 2380 1.1944573e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231 + 2390 6.4197289e-08 -2213.2844 -2213.2844 -3393.9996 3393.9996 + 2400 2.5239247e-07 -2213.2845 -2213.2845 -3393.914 3393.914 + 2410 1.1967713e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824 + 2420 4.2889227e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216 + 2430 1.5964058e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863 + 2440 2.8858876e-05 -2213.305 -2213.305 -3386.1329 3386.1329 + 2450 4.7229155e-05 -2213.327 -2213.327 -3382.3121 3382.3121 + 2460 1.2378792e-06 -2213.336 -2213.336 -3379.1759 3379.1759 + 2470 2.9889404e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725 + 2480 8.5955479e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767 + 2490 4.756932e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802 + 2500 1.2052012e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438 + 2510 3.1320517e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235 + 2520 3.1015979e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805 + 2526 2.1687083e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174 +Loop time of 0.388133 on 1 procs for 176 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28432503 -2213.33737947 -2213.33737967 + Force two-norm initial, final = 0.508249 0.00407659 + Force max component initial, final = 0.0632065 0.000344708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 176 176 + +Pair time (%) = 0.259094 (66.754) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00224042 (0.57723) +Outpt time (%) = 0.00203896 (0.525324) +Other time (%) = 0.124759 (32.1434) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2530 1.8622615e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2540 4.0177889e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173 + 2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173 + 2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172 + 2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167 + 2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146 +Loop time of 0.145004 on 1 procs for 64 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737967 -2213.33737974 -2213.33737975 + Force two-norm initial, final = 0.00407659 0.00403716 + Force max component initial, final = 0.000344708 0.000336869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 64 64 + +Pair time (%) = 0.353771 (243.973) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00305152 (2.10444) +Outpt time (%) = 0.00272965 (1.88247) +Other time (%) = -0.214548 (-147.96) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793 + 2110 4.1246452e-10 -2210.7729 -2210.7729 -2967.879 2967.879 + 2120 4.5225648e-09 -2210.7729 -2210.7729 -2967.8762 2967.8762 + 2130 2.2088126e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643 + 2140 1.1883188e-07 -2210.773 -2210.773 -2967.7986 2967.7986 + 2150 4.6983302e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592 + 2160 2.2700474e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447 + 2170 8.9301043e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294 + 2180 2.4920114e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925 + 2190 1.262884e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718 + 2200 3.6077583e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637 + 2210 1.2392248e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107 + 2220 6.0604778e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749 + 2230 6.4295139e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174 + 2240 7.4418792e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213 + 2250 1.9477738e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382 + 2260 1.2755961e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328 + 2270 5.4045482e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356 + 2280 2.9465387e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239 + 2290 7.1059808e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802 + 2300 3.6569334e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212 +Loop time of 0.448389 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.77293329 -2210.81885658 -2210.81885774 + Force two-norm initial, final = 0.691048 0.0260478 + Force max component initial, final = 0.105579 0.00180945 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.30457 (67.9254) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00254679 (0.567986) +Outpt time (%) = 0.00239038 (0.533105) +Other time (%) = 0.138882 (30.9735) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2310 5.8602129e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2320 6.4258879e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212 + 2330 3.1390419e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211 + 2340 1.690798e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209 + 2350 6.7127566e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202 + 2360 3.3186453e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163 + 2370 1.4301134e-08 -2210.8189 -2210.8189 -2923.802 2923.802 + 2380 8.1184048e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212 + 2390 2.0875283e-07 -2210.819 -2210.819 -2923.4777 2923.4777 + 2400 5.8802412e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958 + 2410 1.8769501e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696 + 2415 2.4146444e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615 +Loop time of 0.26323 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81885774 -2210.81938017 -2210.81938057 + Force two-norm initial, final = 0.0260478 0.00887173 + Force max component initial, final = 0.00180945 0.000613346 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.481487 (182.915) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00400877 (1.52291) +Outpt time (%) = 0.00368524 (1.40001) +Other time (%) = -0.225951 (-85.8379) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846 + 2260 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847 + 2270 1.5334499e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849 + 2280 7.4876526e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858 + 2290 4.0248894e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911 + 2300 1.5833911e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103 + 2310 7.5293719e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048 + 2320 2.7365968e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952 + 2330 1.1244908e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244 + 2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289 + 2350 4.1152976e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168 + 2360 1.4553288e-06 -2213.3351 -2213.3351 -3384.719 3384.719 + 2370 5.4767715e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382 + 2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122 + 2390 1.5598342e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317 + 2400 4.0305464e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469 + 2410 3.4028295e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493 + 2420 4.4445467e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509 + 2430 3.9187365e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685 + 2431 4.8187567e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184 +Loop time of 0.416287 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29571451 -2213.3373868 -2213.3373872 + Force two-norm initial, final = 0.402399 0.00318128 + Force max component initial, final = 0.0392624 0.000297337 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.26613 (63.9296) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00229621 (0.551593) +Outpt time (%) = 0.00211763 (0.508696) +Other time (%) = 0.145743 (35.0101) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184 + 2432 7.0880864e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184 +Loop time of 0.004354 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373872 -2213.3373872 -2213.3373872 + Force two-norm initial, final = 0.00318128 0.00318128 + Force max component initial, final = 0.000297337 0.000297337 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.269188 (6182.55) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00232315 (53.3567) +Outpt time (%) = 0.00211763 (48.6365) +Other time (%) = -0.269275 (-6184.55) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2210.788 -2210.788 -2941.4701 2941.4701 + 2410 2.7177215e-10 -2210.788 -2210.788 -2941.47 2941.47 + 2420 2.9799431e-09 -2210.788 -2210.788 -2941.4692 2941.4692 + 2430 1.4554839e-08 -2210.788 -2210.788 -2941.4659 2941.4659 + 2440 7.83261e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479 + 2450 3.1006369e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819 + 2460 1.5065665e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444 + 2470 6.0840142e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331 + 2480 2.0190615e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229 + 2490 8.42716e-08 -2210.8052 -2210.8052 -2934.681 2934.681 + 2500 2.4753364e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736 + 2510 8.9188855e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988 + 2520 3.2188109e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796 + 2530 2.8652215e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088 + 2540 6.5344105e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236 + 2550 8.6690367e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698 + 2560 6.9449454e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086 + 2570 2.8724965e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471 + 2580 5.5647644e-08 -2210.819 -2210.819 -2923.8536 2923.8536 + 2590 2.3757794e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132 + 2600 4.6174835e-09 -2210.8193 -2210.8193 -2922.481 2922.481 +Loop time of 0.468561 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.78801151 -2210.81930562 -2210.81930692 + Force two-norm initial, final = 0.560941 0.0127789 + Force max component initial, final = 0.150366 0.000849706 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.306465 (65.4055) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00256324 (0.547045) +Outpt time (%) = 0.0024488 (0.522621) +Other time (%) = 0.157084 (33.5248) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2210.8193 -2210.8193 -2922.481 2922.481 + 2610 1.4104607e-13 -2210.8193 -2210.8193 -2922.481 2922.481 + 2620 1.5465917e-12 -2210.8193 -2210.8193 -2922.481 2922.481 + 2630 7.554491e-12 -2210.8193 -2210.8193 -2922.481 2922.481 + 2640 4.0677579e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809 + 2650 1.6121204e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805 + 2660 7.9134966e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788 + 2670 3.252677e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725 + 2680 1.6588652e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389 + 2690 5.0737653e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285 + 2700 1.5431381e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145 + 2705 1.3283534e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323 +Loop time of 0.252809 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81930692 -2210.8194398 -2210.81944388 + Force two-norm initial, final = 0.0127789 0.00258959 + Force max component initial, final = 0.000849706 0.000179098 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.469837 (185.847) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00391269 (1.54769) +Outpt time (%) = 0.00365877 (1.44725) +Other time (%) = -0.2246 (-88.8419) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644 + 2560 4.7353696e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646 + 2570 5.1918337e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671 + 2580 2.5345317e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777 + 2590 1.3608448e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356 + 2600 5.3281351e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462 + 2610 2.4786204e-06 -2213.258 -2213.258 -3377.3963 3377.3963 + 2620 8.205095e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079 + 2630 2.0903366e-05 -2213.27 -2213.27 -3391.8895 3391.8895 + 2640 3.5733329e-05 -2213.284 -2213.284 -3388.8351 3388.8351 + 2650 7.3789844e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434 + 2660 5.9960748e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043 + 2670 2.6098027e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314 + 2680 2.0817612e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442 + 2690 4.5811267e-07 -2213.337 -2213.337 -3382.7857 3382.7857 + 2700 9.3155315e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373 + 2710 6.4521476e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922 + 2720 2.0009401e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668 + 2730 8.5425342e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398 +Loop time of 0.432494 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2565065 -2213.3373643 -2213.33737054 + Force two-norm initial, final = 0.740445 0.00745892 + Force max component initial, final = 0.0685478 0.000883886 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.267082 (61.7539) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00235677 (0.544925) +Outpt time (%) = 0.00205445 (0.475025) +Other time (%) = 0.161001 (37.2261) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398 + 2731 3.8965259e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398 +Loop time of 0.00444388 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737054 -2213.33737054 -2213.33737054 + Force two-norm initial, final = 0.00745892 0.00745892 + Force max component initial, final = 0.000883886 0.000883886 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.270155 (6079.25) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00238085 (53.5758) +Outpt time (%) = 0.00205445 (46.231) +Other time (%) = -0.270146 (-6079.06) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253 + 2710 4.3849911e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254 + 2720 4.8080811e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261 + 2730 2.3484005e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291 + 2740 1.263786e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454 + 2750 5.0030963e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051 + 2760 2.4309814e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058 + 2770 9.8029409e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363 + 2780 2.972774e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268 + 2790 7.7909637e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729 + 2800 2.2359707e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122 + 2810 6.1963937e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828 + 2820 2.4428465e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446 + 2830 2.5773607e-06 -2210.8159 -2210.8159 -2925.837 2925.837 + 2840 3.3120256e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207 + 2850 6.6456956e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978 + 2860 4.3130784e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292 + 2870 1.8148796e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346 + 2880 9.8118478e-09 -2210.8192 -2210.8192 -2922.422 2922.422 + 2890 2.3962003e-08 -2210.8192 -2210.8192 -2922.368 2922.368 + 2900 1.0538229e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417 +Loop time of 0.509414 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.78746296 -2210.81919575 -2210.81919728 + Force two-norm initial, final = 0.712523 0.0170138 + Force max component initial, final = 0.0715418 0.00121796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.306816 (60.2291) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00256443 (0.503408) +Outpt time (%) = 0.00253987 (0.498587) +Other time (%) = 0.197494 (38.7689) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2910 2.5001917e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2920 2.7414211e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2930 1.3388198e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417 + 2940 7.2031891e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416 + 2950 2.8428345e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413 + 2960 1.3740546e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395 + 2970 5.2326343e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332 + 2980 2.446158e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017 + 2990 8.6005165e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935 + 3000 3.0664624e-07 -2210.8194 -2210.8194 -2921.698 2921.698 + 3003 3.7174634e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041 +Loop time of 0.259489 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81919728 -2210.81941514 -2210.81942806 + Force two-norm initial, final = 0.0170138 0.00497533 + Force max component initial, final = 0.00121796 0.000351084 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.466615 (179.821) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00387883 (1.4948) +Outpt time (%) = 0.00376964 (1.45271) +Other time (%) = -0.214774 (-82.7682) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783 + 2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781 + 2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773 + 2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744 + 2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583 + 2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875 + 2930 1.9552722e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209 + 2940 3.6464705e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863 + 2950 7.3647373e-05 -2213.323 -2213.323 -3384.6976 3384.6976 + 2960 7.9006491e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939 + 2970 2.8206527e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591 + 2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259 + 2990 4.8234315e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264 + 3000 2.4855016e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588 + 3010 3.5744809e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867 + 3018 1.1826306e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.42518 on 1 procs for 168 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26262303 -2213.33737828 -2213.33737942 + Force two-norm initial, final = 0.520132 0.00492247 + Force max component initial, final = 0.0761579 0.0003736 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 168 168 + +Pair time (%) = 0.249619 (58.7091) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00217152 (0.510729) +Outpt time (%) = 0.00197935 (0.465533) +Other time (%) = 0.17141 (40.3146) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 3019 1.6970397e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.00453019 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737942 -2213.33737942 -2213.33737942 + Force two-norm initial, final = 0.00492247 0.00492247 + Force max component initial, final = 0.0003736 0.0003736 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.252663 (5577.32) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221586 (48.9132) +Outpt time (%) = 0.00197935 (43.6924) +Other time (%) = -0.252328 (-5569.93) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416 + 3010 9.2424381e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416 + 3020 1.0133779e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414 + 3030 4.9484916e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405 + 3040 2.6600945e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357 + 3050 1.0480178e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175 + 3060 4.9842953e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086 + 3070 1.8196264e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083 + 3080 3.4802906e-05 -2210.787 -2210.787 -2983.8059 2983.8059 + 3090 1.3412361e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237 + 3100 3.4970535e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013 + 3110 1.2101076e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601 + 3120 7.5960062e-07 -2210.805 -2210.805 -2956.7557 2956.7557 + 3130 6.9281381e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744 + 3140 2.1488533e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356 + 3150 2.2681149e-07 -2210.8165 -2210.8165 -2931.1533 2931.1533 + 3160 1.3924035e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223 + 3170 5.7727508e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451 + 3180 3.1480146e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092 + 3190 7.5484339e-08 -2210.8186 -2210.8186 -2925.88 2925.88 + 3200 3.8950695e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602 +Loop time of 0.515243 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.76347198 -2210.81881501 -2210.81881625 + Force two-norm initial, final = 1.03445 0.0268825 + Force max component initial, final = 0.102996 0.00189104 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.307492 (59.6791) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00260282 (0.505163) +Outpt time (%) = 0.0024724 (0.479851) +Other time (%) = 0.202675 (39.3359) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3210 6.2418273e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3220 6.844338e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602 + 3230 3.3434517e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601 + 3240 1.800894e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598 + 3250 7.1497241e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586 + 3260 3.534411e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525 + 3270 1.5223551e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301 + 3280 8.6448553e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031 + 3290 2.2273365e-07 -2210.819 -2210.819 -2924.6231 2924.6231 + 3300 6.2810183e-07 -2210.8193 -2210.8193 -2923.116 2923.116 + 3310 2.0249268e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256 + 3315 2.6067965e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149 +Loop time of 0.302926 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.81881625 -2210.81937404 -2210.81937447 + Force two-norm initial, final = 0.0268825 0.00921546 + Force max component initial, final = 0.00189104 0.000621013 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.485416 (160.243) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00410056 (1.35365) +Outpt time (%) = 0.0038147 (1.25928) +Other time (%) = -0.190406 (-62.8556) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226 + 2460 7.7584831e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226 + 2470 8.5068556e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223 + 2480 4.1540982e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212 + 2490 2.23378e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152 + 2500 8.8010891e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933 + 2510 4.2138097e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832 + 2520 1.5768747e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123 + 2530 7.3455651e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075 + 2540 1.6663381e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638 + 2550 3.0708248e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457 + 2560 2.3946455e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852 + 2570 5.7378494e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046 + 2580 1.7649546e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059 + 2590 4.2237427e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793 + 2600 4.5271829e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548 + 2610 2.3127078e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329 + 2620 1.9690978e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164 +Loop time of 0.453203 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30468666 -2213.33738096 -2213.33738123 + Force two-norm initial, final = 0.299711 0.00416019 + Force max component initial, final = 0.0331461 0.0003742 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.250064 (55.177) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00224113 (0.49451) +Outpt time (%) = 0.00202608 (0.447058) +Other time (%) = 0.198872 (43.8814) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164 + 2621 1.2121402e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164 +Loop time of 0.00482702 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738123 -2213.33738123 -2213.33738123 + Force two-norm initial, final = 0.00416019 0.00416019 + Force max component initial, final = 0.0003742 0.0003742 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.253116 (5243.73) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00226808 (46.9871) +Outpt time (%) = 0.00202608 (41.9737) +Other time (%) = -0.252583 (-5232.69) + +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 = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916 + 2710 2.4265009e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915 + 2720 2.6605663e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902 + 2730 1.2992346e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844 + 2740 6.9868979e-08 -2213.2289 -2213.2289 -3402.4527 3402.4527 + 2750 2.7535502e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376 + 2760 1.320096e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582 + 2770 4.9526967e-06 -2213.2318 -2213.2318 -3399.8181 3399.8181 + 2780 2.2613267e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408 + 2790 5.6803736e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055 + 2800 0.00011279577 -2213.3168 -2213.3168 -3385.0447 3385.0447 + 2810 1.8480249e-06 -2213.3351 -2213.3351 -3381.3634 3381.3634 + 2820 4.9280565e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767 + 2830 1.5104499e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308 + 2840 1.0380188e-07 -2213.3371 -2213.3371 -3382.141 3382.141 + 2850 2.5554683e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295 + 2860 1.6313303e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007 + 2870 2.5474346e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541 + 2874 1.3718409e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084 +Loop time of 0.477999 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.22889351 -2213.33735543 -2213.3373574 + Force two-norm initial, final = 0.530036 0.0076394 + Force max component initial, final = 0.0541312 0.000707933 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.257105 (53.7877) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222492 (0.465466) +Outpt time (%) = 0.00215769 (0.4514) +Other time (%) = 0.216512 (45.2954) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084 + 2875 4.0873747e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084 +Loop time of 0.00487494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373574 -2213.3373574 -2213.3373574 + Force two-norm initial, final = 0.0076394 0.0076394 + Force max component initial, final = 0.000707933 0.000707933 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.260161 (5336.69) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00225163 (46.1877) +Outpt time (%) = 0.00215769 (44.2608) +Other time (%) = -0.259695 (-5327.14) + +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 = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.267 -2213.267 -3390.271 3390.271 + 2960 1.4574506e-10 -2213.267 -2213.267 -3390.271 3390.271 + 2970 1.5980039e-09 -2213.267 -2213.267 -3390.271 3390.271 + 2980 7.8026561e-09 -2213.267 -2213.267 -3390.2708 3390.2708 + 2990 4.1936597e-08 -2213.267 -2213.267 -3390.2699 3390.2699 + 3000 1.6489009e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668 + 3010 7.8232095e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497 + 3020 2.8276892e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775 + 3030 1.2077663e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067 + 3040 3.2131267e-05 -2213.2867 -2213.2867 -3388.6469 3388.6469 + 3050 7.2886828e-05 -2213.3219 -2213.3219 -3385.42 3385.42 + 3060 3.9366116e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665 + 3070 1.0511685e-07 -2213.337 -2213.337 -3383.4665 3383.4665 + 3080 3.0631318e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085 + 3090 3.6617976e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692 + 3100 2.0533972e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501 + 3110 4.471123e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 3117 6.584217e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.470634 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26696085 -2213.33737238 -2213.33737354 + Force two-norm initial, final = 0.410783 0.0086436 + Force max component initial, final = 0.0411416 0.000542985 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.244468 (51.9443) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00218725 (0.464746) +Outpt time (%) = 0.00213408 (0.453449) +Other time (%) = 0.221845 (47.1375) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018 + 3118 5.2325739e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.0049789 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737354 -2213.33737354 -2213.33737354 + Force two-norm initial, final = 0.0086436 0.0086436 + Force max component initial, final = 0.000542985 0.000542985 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.247539 (4971.76) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00221133 (44.4141) +Outpt time (%) = 0.00213408 (42.8626) +Other time (%) = -0.246905 (-4959.04) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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 47.5343 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 13.5785 (28.5658) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 33.9558 (71.4342) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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.1Jan11.linux.3 b/examples/tad/log.tad.neb.1Jan11.linux.3 new file mode 100644 index 0000000000..3bee489bd7 --- /dev/null +++ b/examples/tad/log.tad.neb.1Jan11.linux.3 @@ -0,0 +1,487 @@ +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1150 11.6554 6.62337 0.377272 0.761559 11.8694 5.1085 2.15591 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 +1170 11.6512 6.62037 0.377248 0.761453 11.8653 5.10773 2.15515 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33 +1190 11.5433 6.54347 0.376636 0.758709 11.7601 5.08807 2.13555 2.7281 0 -2213.28 0.499996 -2208.19 1 -2210.33 +1210 9.72273 5.2217 0.36548 0.70781 9.99449 4.75847 1.8071 2.72903 0 -2213.28 0.499949 -2208.52 1 -2210.33 +1230 4.03625 1.89401 0.285681 0.33788 4.64048 3.01397 0.0693848 2.84058 0 -2213.29 0.503837 -2210.27 1 -2210.34 +1250 2.91187 0.632304 0.149015 0.285227 0.285227 2.95113 0 4.16068 0 -2213.32 0.483278 -2212.44 1 -2210.37 +1270 2.21864 0.412087 0.0735697 0.213012 0.213012 2.9596 0 5.43034 0 -2213.34 0.415854 -2210.57 1 -2210.38 +1290 1.26025 0.240655 0.0851694 0.274204 0.274204 2.95838 0 4.65566 0 -2213.34 0.426179 -2212.71 1 -2210.38 +1310 1.19063 0.562065 0.178273 1.12853 1.12853 2.97311 0 3.93499 0 -2213.34 0.442578 -2213.23 1 -2210.36 +1330 0.895322 0.472645 0.0176755 0.895322 0.895322 2.96769 0 3.68571 0 -2213.34 0.470276 -2213.3 1 -2210.37 +1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +1370 0.335823 0.115843 0.00293641 0.223928 0.223928 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38 +1390 0.335758 0.115176 0.00292783 0.222641 0.222641 2.95802 0 3.61669 0 -2213.34 0.479095 -2213.29 1 -2210.38 +1410 0.334544 0.102935 0.0027735 0.199029 0.199029 2.9579 0 3.61655 0 -2213.34 0.479146 -2213.29 1 -2210.38 +1430 0.315628 0.0285281 0.00192657 0.0510591 0.0510591 2.95743 0 3.61286 0 -2213.34 0.480234 -2213.29 1 -2210.38 +1450 0.119947 0.0618074 0.00138469 0.119947 0.119947 2.95758 0 3.56152 0 -2213.34 0.49978 -2213.23 1 -2210.38 +1470 0.0579776 0.029747 0.000739585 0.0579776 0.0579776 2.95744 0 3.56502 0 -2213.34 0.503437 -2213.22 1 -2210.38 +1490 0.0278376 0.0143442 0.000335725 0.0278376 0.0278376 2.9574 0 3.571 0 -2213.34 0.501089 -2213.24 1 -2210.38 +1510 0.00809973 0.00339832 0.000224324 0.00662292 0.00662292 2.95739 0 3.57185 0 -2213.34 0.500243 -2213.24 1 -2210.38 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1550 0.997487 0.231841 0.377272 0.469509 0.99882 0.492541 0.448998 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 +1570 0.99736 0.231816 0.377248 0.469487 0.998693 0.492536 0.448994 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24 +1590 0.994079 0.231185 0.376636 0.468915 0.995416 0.492412 0.448881 1.93121 0 -2213.28 0.499998 -2212.79 1 -2213.24 +1610 0.933531 0.219448 0.365631 0.4586 0.93495 0.490188 0.446871 1.93068 0 -2213.28 0.499962 -2212.79 1 -2213.24 +1630 0.375577 0.0561858 0.287182 0.375577 0.308748 0.474594 0.435012 1.92179 0 -2213.29 0.499365 -2212.81 1 -2213.25 +1650 0.305843 0.0564951 0.146318 0.173362 0.305756 0.502736 0.494561 1.78494 0 -2213.33 0.504227 -2212.82 1 -2213.32 +1670 0.0660515 0.0139069 0.0286019 0.0581794 0.0660189 0.510608 0.509844 1.73932 0 -2213.34 0.503366 -2212.83 1 -2213.34 +1690 0.0938827 0.00850809 0.0658485 0.0871284 0.0939675 0.510236 0.510117 1.7431 0 -2213.34 0.498559 -2212.83 1 -2213.34 +1710 0.015938 0.0015162 0.0106223 0.0153275 0.0159323 0.5101 0.510089 1.74154 0 -2213.34 0.500123 -2212.83 1 -2213.34 +1716 0.00937149 0.00102351 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1716 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +1717 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 9.66579 5.33469 0.377272 0.420868 10.0934 3.90418 0.943966 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 +1970 9.66276 5.33259 0.377248 0.420812 10.0906 3.90365 0.943439 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32 +1990 9.58501 5.27857 0.376636 0.419364 10.018 3.89012 0.929915 2.04885 0 -2213.28 0.500002 -2209.39 1 -2210.32 +2010 8.24737 4.3339 0.365508 0.392952 8.78496 3.65982 0.699697 2.0491 0 -2213.28 0.500082 -2209.62 1 -2210.32 +2030 2.90751 1.32314 0.285411 0.255973 0.255973 2.96135 0 2.151 0 -2213.29 0.509189 -2210.93 1 -2210.33 +2050 1.8118 0.323286 0.191894 0.184345 0.184345 2.96791 0 2.47639 0 -2213.32 0.426354 -2212.42 1 -2210.35 +2070 0.91671 0.235455 0.122249 0.130442 0.130442 2.96954 0 2.24338 0 -2213.33 0.419591 -2212.14 1 -2210.36 +2090 0.396851 0.21211 0.0812484 0.0752039 0.0752039 2.97033 0 2.23813 0 -2213.33 0.478539 -2211.6 1 -2210.36 +2110 0.179174 0.0738539 0.0513511 0.0489922 0.0489922 2.97062 0 2.23658 0 -2213.34 0.493184 -2211.44 1 -2210.36 +2130 0.205743 0.112934 0.033966 0.0336078 0.0336078 2.97071 0 2.24428 0 -2213.34 0.497571 -2211.38 1 -2210.37 +2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +2170 0.127931 0.0713768 0.0163295 0.0176184 0.0176184 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37 +2190 0.127142 0.0709263 0.0163276 0.0176159 0.0176159 2.9707 0 2.24796 0 -2213.34 0.498359 -2211.34 1 -2210.37 +2210 0.112633 0.0626267 0.0162914 0.0175702 0.0175702 2.9707 0 2.248 0 -2213.34 0.498367 -2211.34 1 -2210.37 +2230 0.0489489 0.0243788 0.015609 0.0168856 0.0168856 2.97069 0 2.24866 0 -2213.34 0.498505 -2211.34 1 -2210.37 +2250 0.0128754 0.00397205 0.00914949 0.0105864 0.0105864 2.97067 0 2.25308 0 -2213.34 0.49915 -2211.32 1 -2210.37 +2263 0.00946178 0.00261171 0.00794995 0.00939525 0.00939525 2.97066 0 2.25378 0 -2213.34 0.499217 -2211.32 1 -2210.37 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.04323 0.23682 0.377272 0.528633 1.04504 0.499935 0.543083 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 +2370 1.0431 0.236795 0.377248 0.528564 1.0449 0.49993 0.543078 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32 +2390 1.03964 0.236164 0.376636 0.52677 1.04145 0.499792 0.542961 1.80322 0 -2213.28 0.500003 -2212.78 1 -2213.32 +2410 0.975729 0.224408 0.365622 0.493823 0.977684 0.497323 0.54084 1.80267 0 -2213.28 0.500052 -2212.78 1 -2213.32 +2430 0.313898 0.0651164 0.286579 0.21056 0.31975 0.479891 0.523927 1.79411 0 -2213.29 0.500889 -2212.81 1 -2213.33 +2450 0.368714 0.0658953 0.143978 0.147406 0.368888 0.504843 0.515405 1.74252 0 -2213.33 0.49593 -2212.82 1 -2213.34 +2470 0.0774982 0.0147639 0.0415413 0.0480402 0.0811687 0.509946 0.510594 1.74615 0 -2213.34 0.492687 -2212.83 1 -2213.34 +2490 0.0296877 0.00551982 0.0272649 0.0138884 0.0320966 0.509846 0.510355 1.74093 0 -2213.34 0.497743 -2212.83 1 -2213.34 +2510 0.0222406 0.00287926 0.0222406 0.00802056 0.0205251 0.509891 0.510271 1.74079 0 -2213.34 0.498679 -2212.83 1 -2213.34 +2527 0.00967123 0.00197849 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2527 0.010164 0.00221896 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2547 0.0101634 0.00221894 0.00613027 0.00481407 0.0101634 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2567 0.010149 0.0022186 0.00611473 0.00480409 0.010149 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34 +2584 0.00999437 0.00221473 0.00594804 0.00469678 0.00999437 0.510098 0.510109 1.74091 0 -2213.34 0.500875 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 11.0399 6.46908 0.377272 0.825083 11.3892 4.43199 1.43082 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 +2820 11.0359 6.46633 0.377248 0.825009 11.3854 4.4313 1.43014 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28 +2840 10.9344 6.39578 0.376636 0.823086 11.2884 4.41366 1.41258 2.15145 0 -2213.28 0.500002 -2208.87 1 -2210.28 +2860 9.20859 5.17667 0.365481 0.787236 9.65277 4.11769 1.11805 2.15179 0 -2213.28 0.500088 -2209.16 1 -2210.28 +2880 3.20288 1.49713 0.285234 0.393643 0.393643 2.98421 0 2.26254 0 -2213.29 0.50896 -2210.65 1 -2210.3 +2900 3.40331 1.53436 0.159731 0.294584 0.294584 2.97084 0 2.56277 0 -2213.32 0.408982 -2212.36 1 -2210.35 +2920 1.19524 0.681719 0.121667 0.117788 0.117788 2.96965 0 2.39729 0 -2213.33 0.400443 -2212.36 1 -2210.36 +2940 0.609388 0.284608 0.0615082 0.0601282 0.0601282 2.97048 0 2.27611 0 -2213.33 0.505136 -2211.21 1 -2210.36 +2960 0.066563 0.0218099 0.0492357 0.0480547 0.0480547 2.97057 0 2.27859 0 -2213.34 0.50329 -2211.25 1 -2210.36 +2980 0.0458954 0.0127066 0.0441669 0.0427633 0.0427633 2.9706 0 2.27959 0 -2213.34 0.502755 -2211.26 1 -2210.37 +3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3020 0.0851005 0.042605 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3040 0.0845841 0.0422986 0.0128524 0.0135723 0.0135723 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37 +3060 0.0751118 0.0366524 0.0128306 0.0135485 0.0135485 2.97065 0 2.26719 0 -2213.34 0.498188 -2211.3 1 -2210.37 +3080 0.0377055 0.022783 0.0123463 0.0130421 0.0130421 2.97065 0 2.26701 0 -2213.34 0.49843 -2211.3 1 -2210.37 +3100 0.0333719 0.0194216 0.0069713 0.00762863 0.00762863 2.97064 0 2.26555 0 -2213.34 0.500451 -2211.28 1 -2210.37 +3105 0.00924307 0.00347619 0.00683845 0.00748907 0.00748907 2.97064 0 2.26545 0 -2213.34 0.50042 -2211.28 1 -2210.37 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1650 1.04323 0.254204 0.469509 0.437271 1.04342 0.490208 0.543327 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 +1670 1.04311 0.254178 0.469487 0.437252 1.04329 0.490203 0.543322 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29 +1690 1.03988 0.253523 0.468915 0.436762 1.04007 0.490077 0.543191 1.79102 0 -2213.24 0.499996 -2212.75 1 -2213.29 +1710 0.980544 0.241339 0.458605 0.427805 0.980738 0.487814 0.54085 1.79071 0 -2213.24 0.499931 -2212.75 1 -2213.29 +1730 0.392925 0.070632 0.375934 0.32886 0.393102 0.471903 0.523603 1.78673 0 -2213.25 0.498691 -2212.77 1 -2213.3 +1750 0.315643 0.0548588 0.173453 0.139362 0.316436 0.502085 0.514484 1.75517 0 -2213.32 0.491871 -2212.82 1 -2213.33 +1770 0.0836219 0.0149353 0.0611587 0.0714119 0.0842677 0.510189 0.509993 1.7481 0 -2213.34 0.499239 -2212.83 1 -2213.34 +1790 0.0820862 0.0110115 0.0345932 0.0354318 0.0821162 0.510122 0.510179 1.74275 0 -2213.34 0.499823 -2212.83 1 -2213.34 +1810 0.0132645 0.00114201 0.0132645 0.0102348 0.0128348 0.510035 0.510101 1.74254 0 -2213.34 0.499933 -2212.83 1 -2213.34 +1824 0.00661539 0.000714038 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1824 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +1825 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 1.04284 0.261627 0.469509 0.485909 1.04532 0.49243 0.559283 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 +1770 1.04272 0.261601 0.469487 0.485854 1.04519 0.492425 0.559278 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3 +1790 1.03942 0.260948 0.468915 0.484436 1.0419 0.492299 0.559155 1.73643 0 -2213.24 0.500001 -2212.74 1 -2213.3 +1810 0.978646 0.248805 0.458598 0.458528 0.981277 0.49004 0.556922 1.73655 0 -2213.24 0.500025 -2212.75 1 -2213.3 +1830 0.382002 0.0766396 0.375475 0.249481 0.387441 0.474704 0.538515 1.74043 0 -2213.25 0.500349 -2212.77 1 -2213.31 +1850 0.332152 0.0602748 0.173138 0.113594 0.333604 0.502554 0.517733 1.74541 0 -2213.32 0.49102 -2212.81 1 -2213.33 +1870 0.0883173 0.0154087 0.0634502 0.0603986 0.0909643 0.510136 0.510641 1.74059 0 -2213.34 0.493269 -2212.83 1 -2213.34 +1890 0.0854635 0.00968635 0.0418161 0.0645812 0.0853611 0.510085 0.510227 1.74431 0 -2213.34 0.502231 -2212.83 1 -2213.34 +1910 0.0158716 0.00165467 0.0158716 0.0113115 0.0156279 0.510017 0.510146 1.74172 0 -2213.34 0.500515 -2212.83 1 -2213.34 +1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +1930 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.03888 0.258546 0.469509 0.34231 1.03913 0.495895 0.551699 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 +1870 1.03876 0.25852 0.469487 0.342283 1.039 0.49589 0.551694 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29 +1890 1.03554 0.25786 0.468915 0.341573 1.03578 0.495765 0.551554 1.77756 0 -2213.24 0.499996 -2212.74 1 -2213.29 +1910 0.976161 0.245586 0.458601 0.328746 0.976408 0.493526 0.549031 1.77731 0 -2213.24 0.499932 -2212.74 1 -2213.29 +1930 0.388696 0.0721148 0.375688 0.23815 0.388876 0.477929 0.528255 1.77449 0 -2213.25 0.498708 -2212.77 1 -2213.3 +1950 0.322139 0.0547331 0.17394 0.122024 0.323173 0.503617 0.513746 1.75128 0 -2213.32 0.492611 -2212.81 1 -2213.33 +1970 0.0792069 0.0148936 0.0609789 0.0296465 0.0799153 0.510045 0.510968 1.74857 0 -2213.34 0.498945 -2212.83 1 -2213.34 +1990 0.0717325 0.00922189 0.0353019 0.0333551 0.0717505 0.510086 0.510214 1.74291 0 -2213.34 0.499919 -2212.83 1 -2213.34 +2010 0.0146049 0.00128062 0.0146049 0.0109095 0.0138486 0.510037 0.51011 1.74269 0 -2213.34 0.499985 -2212.83 1 -2213.34 +2024 0.00730227 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2024 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +2025 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 1.04658 0.272824 0.469509 0.501521 1.04685 0.535735 0.52145 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 +1970 1.04646 0.272798 0.469487 0.501492 1.04673 0.53573 0.521445 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22 +1990 1.04341 0.272125 0.468915 0.500734 1.04368 0.535603 0.521323 1.72855 0 -2213.24 0.500005 -2212.7 1 -2213.22 +2010 0.98738 0.25963 0.458607 0.487117 0.987669 0.533314 0.519115 1.72872 0 -2213.24 0.5001 -2212.7 1 -2213.22 +2030 0.453268 0.0837992 0.376219 0.392432 0.453877 0.515452 0.502012 1.73336 0 -2213.25 0.501724 -2212.73 1 -2213.23 +2050 0.317313 0.0492381 0.174992 0.194783 0.317325 0.511265 0.50793 1.74612 0 -2213.32 0.501603 -2212.81 1 -2213.31 +2070 0.0794155 0.0136423 0.0560461 0.0372835 0.0792902 0.510298 0.510738 1.74044 0 -2213.34 0.498539 -2212.83 1 -2213.34 +2090 0.0603955 0.00875978 0.0307324 0.0251612 0.0604301 0.510148 0.510161 1.74443 0 -2213.34 0.501497 -2212.83 1 -2213.34 +2110 0.0134192 0.00108978 0.0134192 0.0121379 0.0134935 0.510092 0.510091 1.74198 0 -2213.34 0.500189 -2212.83 1 -2213.34 +2124 0.00710228 0.000711432 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2124 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +2125 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.0445 0.255151 0.469509 0.444116 1.04494 0.489093 0.557769 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 +2070 1.04437 0.255126 0.469487 0.444059 1.04481 0.489088 0.557764 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31 +2090 1.04107 0.254481 0.468915 0.442589 1.04151 0.488962 0.557634 1.78015 0 -2213.24 0.499996 -2212.75 1 -2213.31 +2110 0.980321 0.242484 0.458597 0.415671 0.980779 0.486693 0.555286 1.7799 0 -2213.24 0.499922 -2212.75 1 -2213.31 +2130 0.378293 0.0712051 0.375376 0.202584 0.378788 0.471274 0.535141 1.77699 0 -2213.25 0.498483 -2212.78 1 -2213.31 +2150 0.331507 0.0578658 0.173556 0.13232 0.3327 0.501863 0.515313 1.75216 0 -2213.32 0.491098 -2212.82 1 -2213.33 +2170 0.0730576 0.0143627 0.0586407 0.0185188 0.0739207 0.510181 0.511099 1.74861 0 -2213.34 0.49933 -2212.83 1 -2213.34 +2190 0.0964106 0.00852229 0.0701176 0.0639029 0.0964171 0.510194 0.510292 1.74188 0 -2213.34 0.500303 -2212.83 1 -2213.34 +2210 0.0156796 0.00150999 0.0117599 0.00904826 0.0156845 0.510093 0.510107 1.74203 0 -2213.34 0.500045 -2212.83 1 -2213.34 +2216 0.00980696 0.000921796 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2216 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +2217 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 0.981907 0.210156 0.437271 0.33614 0.981976 0.505479 0.501303 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 +1870 0.981783 0.210134 0.437252 0.336119 0.981852 0.505475 0.501298 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29 +1890 0.978592 0.209555 0.436762 0.335588 0.978662 0.505362 0.501174 1.81299 0 -2213.29 0.499999 -2212.78 1 -2213.29 +1910 0.919738 0.198795 0.427801 0.325992 0.919813 0.503353 0.498951 1.81277 0 -2213.29 0.499978 -2212.79 1 -2213.29 +1930 0.327953 0.0558812 0.327953 0.257002 0.317156 0.490415 0.482494 1.81009 0 -2213.3 0.499645 -2212.81 1 -2213.29 +1950 0.310691 0.0542981 0.141794 0.119776 0.310763 0.507763 0.504145 1.76178 0 -2213.33 0.5029 -2212.82 1 -2213.33 +1970 0.0777893 0.0109954 0.0705257 0.0406362 0.0776658 0.509714 0.510614 1.74409 0 -2213.34 0.501699 -2212.83 1 -2213.34 +1990 0.0369547 0.00452618 0.0297545 0.018503 0.0371449 0.509965 0.510031 1.74403 0 -2213.34 0.498928 -2212.83 1 -2213.34 +2010 0.0305468 0.0028626 0.0172222 0.0129669 0.0306436 0.51004 0.510035 1.7419 0 -2213.34 0.499733 -2212.83 1 -2213.34 +2020 0.00857419 0.000717184 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2020 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +2021 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.06816 0.23287 0.437271 0.689328 1.06817 0.533582 0.525644 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 +2070 1.06803 0.232844 0.437252 0.68926 1.06803 0.533576 0.525641 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28 +2090 1.06462 0.232184 0.436762 0.687498 1.06463 0.533438 0.525544 1.74355 0 -2213.29 0.500001 -2212.76 1 -2213.28 +2110 1.00183 0.219926 0.4278 0.654882 1.00184 0.530962 0.523809 1.74341 0 -2213.29 0.500027 -2212.76 1 -2213.28 +2130 0.364028 0.0569251 0.327436 0.276671 0.364071 0.513543 0.510944 1.74296 0 -2213.3 0.500439 -2212.78 1 -2213.3 +2150 0.336522 0.0521192 0.142419 0.243493 0.336573 0.513489 0.509791 1.7464 0 -2213.33 0.502275 -2212.82 1 -2213.33 +2170 0.127261 0.0172089 0.0747287 0.0442807 0.127263 0.50992 0.511029 1.74436 0 -2213.34 0.499921 -2212.83 1 -2213.34 +2190 0.073988 0.0103244 0.0524331 0.0255024 0.0739926 0.509878 0.510557 1.7438 0 -2213.34 0.499902 -2212.83 1 -2213.34 +2210 0.0288354 0.00375284 0.0176777 0.00979293 0.0288466 0.510089 0.510124 1.74219 0 -2213.34 0.500035 -2212.83 1 -2213.34 +2227 0.00937128 0.00083182 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2227 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +2228 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 1.04287 0.218919 0.437271 0.748959 1.04307 0.511728 0.479017 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 +2270 1.04275 0.218896 0.437252 0.748921 1.04294 0.511723 0.479014 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26 +2290 1.03955 0.218315 0.436762 0.747947 1.03974 0.511592 0.478938 1.81622 0 -2213.29 0.500001 -2212.78 1 -2213.26 +2310 0.980544 0.207525 0.427809 0.729822 0.98074 0.509254 0.477596 1.81586 0 -2213.29 0.50002 -2212.78 1 -2213.26 +2330 0.461735 0.0615012 0.329122 0.461735 0.364978 0.492267 0.473499 1.81118 0 -2213.3 0.500313 -2212.81 1 -2213.28 +2350 0.310395 0.0502434 0.147267 0.178366 0.31044 0.50813 0.503663 1.76363 0 -2213.33 0.50231 -2212.82 1 -2213.33 +2370 0.0813051 0.0101348 0.0740651 0.0629995 0.0814367 0.509633 0.510567 1.74704 0 -2213.34 0.501225 -2212.83 1 -2213.34 +2390 0.0410537 0.00446406 0.0321619 0.031961 0.0411064 0.509984 0.51002 1.74297 0 -2213.34 0.499673 -2212.83 1 -2213.34 +2410 0.0350811 0.00326861 0.0184579 0.0169826 0.0351173 0.510052 0.510044 1.74189 0 -2213.34 0.499805 -2212.83 1 -2213.34 +2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +2421 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.994296 0.202592 0.437271 0.222772 0.994737 0.512259 0.5502 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 +2470 0.994171 0.20257 0.437252 0.222759 0.994613 0.512254 0.550195 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33 +2490 0.990966 0.202006 0.436762 0.222431 0.991408 0.512138 0.550058 1.73927 0 -2213.29 0.499999 -2212.78 1 -2213.33 +2510 0.931835 0.191528 0.4278 0.216371 0.932296 0.510064 0.547599 1.73916 0 -2213.29 0.499984 -2212.78 1 -2213.33 +2530 0.327583 0.0522569 0.327583 0.141092 0.326228 0.496393 0.527785 1.7389 0 -2213.3 0.499684 -2212.8 1 -2213.33 +2550 0.328018 0.055305 0.144909 0.0744174 0.328349 0.509583 0.514932 1.7459 0 -2213.33 0.496259 -2212.82 1 -2213.34 +2570 0.11779 0.0151659 0.0758845 0.0313355 0.11805 0.509664 0.51102 1.74654 0 -2213.34 0.497947 -2212.83 1 -2213.34 +2590 0.0712323 0.00962094 0.0540428 0.0194492 0.0714806 0.509719 0.510585 1.74487 0 -2213.34 0.498723 -2212.83 1 -2213.34 +2610 0.0300608 0.0037913 0.0182772 0.00569048 0.0300424 0.510067 0.51015 1.74157 0 -2213.34 0.500369 -2212.83 1 -2213.34 +2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +2628 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 0.997919 0.221204 0.33614 0.333397 0.998738 0.518465 0.540505 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 +1970 0.997795 0.221181 0.336119 0.333377 0.998615 0.51846 0.5405 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31 +1990 0.994607 0.220571 0.335588 0.332855 0.995429 0.518332 0.540371 1.75275 0 -2213.29 0.500003 -2212.77 1 -2213.31 +2010 0.935821 0.209238 0.325989 0.323372 0.936703 0.516022 0.538057 1.75269 0 -2213.29 0.500051 -2212.77 1 -2213.31 +2030 0.348349 0.0576607 0.256932 0.240451 0.350796 0.498254 0.52012 1.75327 0 -2213.29 0.500922 -2212.79 1 -2213.31 +2050 0.325858 0.0594428 0.121566 0.121106 0.325857 0.507736 0.51271 1.74437 0 -2213.33 0.49933 -2212.82 1 -2213.33 +2070 0.0822712 0.0152207 0.0322371 0.0377336 0.0840189 0.511317 0.511303 1.74544 0 -2213.34 0.495622 -2212.83 1 -2213.34 +2090 0.0267698 0.00373441 0.0125378 0.00975336 0.0268072 0.510208 0.510239 1.74664 0 -2213.34 0.500198 -2212.83 1 -2213.34 +2110 0.0259636 0.00277018 0.0120379 0.0124437 0.0259851 0.510138 0.510155 1.74375 0 -2213.34 0.499888 -2212.83 1 -2213.34 +2125 0.00966941 0.000778797 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2125 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +2126 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.0029 0.226947 0.33614 0.56781 1.00299 0.529868 0.523141 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 +2070 1.00278 0.226924 0.336119 0.567736 1.00287 0.529863 0.523137 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28 +2090 0.99956 0.22634 0.335588 0.565841 0.999654 0.529733 0.523038 1.68204 0 -2213.29 0.499999 -2212.76 1 -2213.28 +2110 0.940239 0.215468 0.325985 0.53125 0.94034 0.527397 0.521242 1.68236 0 -2213.29 0.499977 -2212.76 1 -2213.28 +2130 0.352214 0.0621839 0.256843 0.290692 0.35263 0.509426 0.506624 1.69058 0 -2213.29 0.499469 -2212.78 1 -2213.29 +2150 0.346483 0.0677538 0.126792 0.172126 0.347213 0.511196 0.511793 1.75095 0 -2213.33 0.493454 -2212.81 1 -2213.33 +2170 0.0806858 0.0141501 0.0417583 0.0573244 0.0820847 0.511042 0.510767 1.75282 0 -2213.34 0.501133 -2212.83 1 -2213.34 +2190 0.0780329 0.00817447 0.030645 0.0767452 0.0784496 0.510285 0.510238 1.74497 0 -2213.34 0.502213 -2212.83 1 -2213.34 +2210 0.0188017 0.00191346 0.0131587 0.018631 0.0193436 0.510164 0.510183 1.7432 0 -2213.34 0.500727 -2212.83 1 -2213.34 +2230 0.0250467 0.00196804 0.00823152 0.0250467 0.01857 0.510126 0.510129 1.74291 0 -2213.34 0.500079 -2212.83 1 -2213.34 +2236 0.00951366 0.000827147 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2236 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +2237 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 1.06394 0.242878 0.33614 0.745372 1.06394 0.532151 0.507541 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 +2170 1.0638 0.242852 0.336119 0.745266 1.0638 0.532146 0.507537 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26 +2190 1.06023 0.242168 0.335588 0.742552 1.06023 0.531997 0.507453 1.73685 0 -2213.29 0.500003 -2212.75 1 -2213.26 +2210 0.994362 0.229462 0.32598 0.692805 0.994362 0.529336 0.505937 1.73688 0 -2213.29 0.500053 -2212.76 1 -2213.26 +2230 0.364883 0.0566757 0.256713 0.320454 0.36492 0.509481 0.493441 1.73939 0 -2213.29 0.500921 -2212.78 1 -2213.27 +2250 0.373483 0.071274 0.132675 0.216457 0.37358 0.511027 0.506977 1.75424 0 -2213.33 0.499109 -2212.81 1 -2213.32 +2270 0.0825645 0.0162987 0.0351032 0.0518506 0.0824026 0.511489 0.510813 1.75518 0 -2213.34 0.49849 -2212.83 1 -2213.34 +2290 0.0489606 0.0065091 0.020071 0.0416946 0.0491796 0.510276 0.510172 1.74714 0 -2213.34 0.501942 -2212.83 1 -2213.34 +2310 0.0266206 0.0031489 0.0108576 0.0256646 0.0267344 0.510184 0.51013 1.74459 0 -2213.34 0.500376 -2212.83 1 -2213.34 +2330 0.0124618 0.00154357 0.00672691 0.0106036 0.0124415 0.510139 0.510119 1.74358 0 -2213.34 0.499793 -2212.83 1 -2213.34 +2333 0.00990034 0.00107295 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2333 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +2334 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.996415 0.226541 0.33614 0.294715 0.998142 0.507062 0.541521 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 +2270 0.996288 0.226516 0.336119 0.294694 0.998016 0.507057 0.541516 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32 +2290 0.993027 0.225873 0.335588 0.294144 0.99476 0.506929 0.541384 1.75559 0 -2213.29 0.500004 -2212.78 1 -2213.32 +2310 0.932829 0.213927 0.325987 0.284121 0.934675 0.50463 0.539014 1.7554 0 -2213.29 0.500067 -2212.78 1 -2213.32 +2330 0.317772 0.0558429 0.256826 0.194665 0.322529 0.487675 0.520672 1.75348 0 -2213.29 0.501174 -2212.8 1 -2213.32 +2350 0.336471 0.058994 0.125201 0.0813743 0.337252 0.505663 0.5149 1.74235 0 -2213.33 0.494492 -2212.82 1 -2213.34 +2370 0.0805508 0.0152189 0.0341883 0.0511 0.0823246 0.510855 0.510463 1.75083 0 -2213.34 0.492865 -2212.83 1 -2213.34 +2390 0.0429446 0.00673353 0.0202532 0.0185029 0.0428344 0.510144 0.510179 1.74345 0 -2213.34 0.502622 -2212.83 1 -2213.34 +2410 0.0184444 0.00219777 0.0101706 0.00892228 0.0184911 0.5101 0.510129 1.74292 0 -2213.34 0.500302 -2212.83 1 -2213.34 +2421 0.00886009 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2421 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +2422 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.04273 0.240655 0.33614 0.508249 1.04401 0.527557 0.526184 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 +2370 1.0426 0.240629 0.336119 0.508207 1.04388 0.527551 0.526179 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28 +2390 1.03932 0.239956 0.335588 0.5071 1.0406 0.52741 0.526059 1.76273 0 -2213.29 0.500007 -2212.76 1 -2213.28 +2410 0.978793 0.227464 0.32599 0.486861 0.980188 0.524858 0.523892 1.76246 0 -2213.29 0.50013 -2212.76 1 -2213.29 +2430 0.371763 0.0583308 0.256947 0.300972 0.37612 0.504695 0.507551 1.75915 0 -2213.29 0.502365 -2212.79 1 -2213.29 +2450 0.338848 0.0691689 0.122243 0.180359 0.338853 0.5096 0.51009 1.74028 0 -2213.33 0.501023 -2212.82 1 -2213.33 +2470 0.092183 0.0202091 0.0318257 0.0591619 0.0945665 0.511374 0.510966 1.75436 0 -2213.34 0.491425 -2212.83 1 -2213.34 +2490 0.0963363 0.0144314 0.0440435 0.0324312 0.0971622 0.510364 0.510383 1.74148 0 -2213.34 0.503903 -2212.83 1 -2213.34 +2510 0.0405848 0.0036363 0.0186432 0.0156764 0.0407552 0.510144 0.510144 1.74223 0 -2213.34 0.500904 -2212.83 1 -2213.34 +2526 0.00967745 0.00195758 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2526 0.0101524 0.00221708 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2546 0.0101522 0.00221703 0.0038585 0.00407655 0.0101522 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2566 0.0101476 0.00221581 0.00385645 0.00407535 0.0101476 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34 +2586 0.010062 0.002193 0.00381945 0.0040536 0.010062 0.510119 0.510117 1.74224 0 -2213.34 0.500743 -2212.83 1 -2213.34 +2590 0.00999691 0.00217513 0.00379201 0.00403716 0.00999691 0.510119 0.510117 1.74225 0 -2213.34 0.500738 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 10.2118 6.13448 0.333397 0.691048 10.5287 4.03029 1.49548 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 +2120 10.2084 6.13211 0.333377 0.690971 10.5254 4.0297 1.4949 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77 +2140 10.1208 6.07103 0.332855 0.689009 10.4416 4.0146 1.47985 1.96601 0 -2213.31 0.499998 -2209.29 1 -2210.77 +2160 8.62177 5.00813 0.323257 0.652414 9.01598 3.75933 1.22555 1.96694 0 -2213.31 0.500016 -2209.55 1 -2210.77 +2180 2.95223 1.29528 0.236832 0.265951 0.265951 2.52594 0 2.08787 0 -2213.31 0.507924 -2210.88 1 -2210.79 +2200 0.960646 0.349523 0.173565 0.203148 0.203148 2.52524 0 2.24095 0 -2213.32 0.505671 -2211.35 1 -2210.79 +2220 0.405569 0.059463 0.103759 0.131658 0.131658 2.52247 0 2.23822 0 -2213.33 0.490478 -2211.49 1 -2210.81 +2240 0.358252 0.105699 0.0522882 0.0680958 0.0680958 2.51896 0 2.23869 0 -2213.34 0.4963 -2211.42 1 -2210.82 +2260 0.135058 0.0667444 0.0406034 0.0494972 0.0494972 2.51864 0 2.25231 0 -2213.34 0.499907 -2211.41 1 -2210.82 +2280 0.119565 0.0661889 0.0256169 0.0313618 0.0313618 2.51823 0 2.25889 0 -2213.34 0.500182 -2211.41 1 -2210.82 +2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2320 0.0842666 0.0464656 0.0212473 0.0260477 0.0260477 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2340 0.0837842 0.04617 0.0212455 0.0260455 0.0260455 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82 +2360 0.074964 0.0407291 0.0212113 0.026004 0.026004 2.51814 0 2.26102 0 -2213.34 0.500131 -2211.41 1 -2210.82 +2380 0.0367864 0.0172307 0.0205054 0.025147 0.025147 2.51813 0 2.26154 0 -2213.34 0.500166 -2211.41 1 -2210.82 +2400 0.0514076 0.0285844 0.0112449 0.013903 0.013903 2.518 0 2.26706 0 -2213.34 0.500245 -2211.41 1 -2210.82 +2415 0.00956962 0.0017633 0.00710127 0.00887173 0.00887173 2.51796 0 2.26996 0 -2213.34 0.500288 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 1.02668 0.231587 0.333397 0.402399 1.02688 0.535566 0.523543 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 +2270 1.02655 0.231563 0.333377 0.402367 1.02675 0.53556 0.523538 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3 +2290 1.02324 0.230939 0.332855 0.401554 1.02344 0.535423 0.523408 1.74201 0 -2213.31 0.499999 -2212.77 1 -2213.3 +2310 0.962197 0.219348 0.323371 0.386758 0.962414 0.532957 0.521076 1.74185 0 -2213.31 0.499974 -2212.78 1 -2213.3 +2330 0.347275 0.0608878 0.240338 0.268402 0.347942 0.514008 0.503436 1.74059 0 -2213.31 0.49951 -2212.8 1 -2213.3 +2350 0.343751 0.0639803 0.121885 0.113218 0.344074 0.510887 0.511593 1.74046 0 -2213.33 0.496403 -2212.82 1 -2213.33 +2370 0.0799157 0.0136883 0.0704584 0.0605622 0.0798817 0.510054 0.510156 1.74531 0 -2213.34 0.49861 -2212.83 1 -2213.34 +2390 0.0325862 0.00467599 0.0301488 0.0250515 0.0325966 0.510002 0.510065 1.74339 0 -2213.34 0.501291 -2212.83 1 -2213.34 +2410 0.0277898 0.00427192 0.0193737 0.0205939 0.0278062 0.510058 0.510069 1.74283 0 -2213.34 0.49996 -2212.83 1 -2213.34 +2430 0.0115472 0.00143779 0.00458108 0.00554618 0.0115587 0.510099 0.510098 1.74269 0 -2213.34 0.499944 -2212.83 1 -2213.34 +2431 0.00579851 0.000650075 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2431 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +2432 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 10.2235 6.14088 0.333397 0.560941 10.5304 4.06096 1.54124 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 +2420 10.2201 6.1385 0.333377 0.560887 10.5271 4.06037 1.54065 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79 +2440 10.1323 6.07713 0.332855 0.559496 10.4429 4.04524 1.52554 1.96552 0 -2213.31 0.5 -2209.26 1 -2210.79 +2460 8.62948 5.00926 0.323256 0.533609 9.01248 3.78943 1.27028 1.96637 0 -2213.31 0.500041 -2209.52 1 -2210.79 +2480 2.97111 1.29084 0.236868 0.275829 0.275829 2.51426 0 2.08784 0 -2213.31 0.507861 -2210.86 1 -2210.8 +2500 0.959443 0.351175 0.173619 0.172681 0.172681 2.51292 0 2.24331 0 -2213.32 0.50556 -2211.33 1 -2210.81 +2520 0.38588 0.0603714 0.103802 0.0912192 0.0912192 2.51462 0 2.24375 0 -2213.33 0.491583 -2211.47 1 -2210.81 +2540 0.288587 0.0726165 0.0538558 0.0609575 0.0609575 2.51719 0 2.24671 0 -2213.34 0.497432 -2211.41 1 -2210.82 +2560 0.202676 0.106656 0.0382176 0.0309594 0.0309594 2.51749 0 2.26086 0 -2213.34 0.500857 -2211.41 1 -2210.82 +2580 0.0429794 0.0221957 0.0299599 0.0238534 0.0238534 2.51766 0 2.26336 0 -2213.34 0.500746 -2211.41 1 -2210.82 +2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +2620 0.0322623 0.0175093 0.0158229 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82 +2640 0.0320965 0.0174025 0.0158216 0.0127778 0.0127778 2.51787 0 2.26631 0 -2213.34 0.499902 -2211.42 1 -2210.82 +2660 0.0290885 0.0154397 0.0157959 0.0127563 0.0127563 2.51787 0 2.26634 0 -2213.34 0.499906 -2211.42 1 -2210.82 +2680 0.0155258 0.00477329 0.0153023 0.0123506 0.0123506 2.51787 0 2.26679 0 -2213.34 0.499984 -2211.42 1 -2210.82 +2700 0.0211868 0.0104682 0.00817366 0.00669815 0.00669815 2.51792 0 2.27114 0 -2213.34 0.500275 -2211.42 1 -2210.82 +2705 0.00670979 0.00350172 0.00300281 0.00258959 0.00258959 2.51794 0 2.2734 0 -2213.34 0.500053 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 1.07249 0.264594 0.333397 0.740445 1.07301 0.55072 0.49949 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 +2570 1.07236 0.264567 0.333377 0.740341 1.07287 0.550714 0.499486 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26 +2590 1.06883 0.263852 0.332855 0.737674 1.06935 0.550563 0.499399 1.74626 0 -2213.31 0.500002 -2212.76 1 -2213.26 +2610 1.00377 0.250543 0.323364 0.688819 1.00431 0.547846 0.497813 1.74601 0 -2213.31 0.500031 -2212.76 1 -2213.26 +2630 0.364976 0.0625081 0.239814 0.325576 0.366173 0.527038 0.484594 1.74336 0 -2213.31 0.500503 -2212.79 1 -2213.27 +2650 0.382696 0.0730307 0.125706 0.244586 0.382887 0.515802 0.504716 1.74258 0 -2213.33 0.499732 -2212.82 1 -2213.32 +2670 0.104285 0.0162542 0.0376625 0.0582349 0.106022 0.511355 0.510917 1.75709 0 -2213.34 0.50184 -2212.83 1 -2213.34 +2690 0.0616293 0.00845784 0.0222288 0.05303 0.0634796 0.510718 0.510407 1.75285 0 -2213.34 0.502132 -2212.83 1 -2213.34 +2710 0.0256004 0.00437569 0.00763474 0.0256004 0.0219846 0.510215 0.510159 1.74627 0 -2213.34 0.501154 -2212.83 1 -2213.34 +2730 0.00960281 0.00140235 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2730 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +2731 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 10.4043 6.30602 0.333397 0.712523 10.6906 4.14369 1.62341 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 +2720 10.4008 6.30356 0.333377 0.712453 10.6872 4.14308 1.6228 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79 +2740 10.3102 6.24014 0.332855 0.710664 10.6 4.1274 1.60719 2.00091 0 -2213.31 0.500002 -2209.18 1 -2210.79 +2760 8.76124 5.13831 0.323254 0.677236 9.11961 3.8629 1.34375 2.00163 0 -2213.31 0.500076 -2209.45 1 -2210.79 +2780 3.03032 1.32078 0.236853 0.270629 0.270629 2.50926 0 2.12106 0 -2213.31 0.508274 -2210.81 1 -2210.8 +2800 0.959411 0.341284 0.173572 0.157402 0.157402 2.51044 0 2.2733 0 -2213.32 0.507033 -2211.3 1 -2210.81 +2820 0.383219 0.0557002 0.103892 0.0832242 0.0832242 2.51371 0 2.26292 0 -2213.33 0.49384 -2211.46 1 -2210.81 +2840 0.298418 0.0764882 0.0533911 0.0445197 0.0445197 2.51688 0 2.25172 0 -2213.34 0.497224 -2211.42 1 -2210.82 +2860 0.102174 0.0499693 0.0410915 0.028773 0.028773 2.5172 0 2.26291 0 -2213.34 0.500215 -2211.41 1 -2210.82 +2880 0.088089 0.0494011 0.0259378 0.0180907 0.0180907 2.51764 0 2.26622 0 -2213.34 0.500173 -2211.41 1 -2210.82 +2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2920 0.024413 0.00815732 0.024413 0.0170137 0.0170137 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2940 0.0244109 0.00811882 0.0244109 0.0170123 0.0170123 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82 +2960 0.024372 0.00741607 0.024372 0.0169854 0.0169854 2.51768 0 2.26656 0 -2213.34 0.500153 -2211.41 1 -2210.82 +2980 0.0236779 0.00193974 0.0236779 0.0165065 0.0165065 2.51769 0 2.26673 0 -2213.34 0.500151 -2211.41 1 -2210.82 +3000 0.0125045 0.00465071 0.0125045 0.00879736 0.00879736 2.51787 0 2.27026 0 -2213.34 0.500225 -2211.42 1 -2210.82 +3003 0.00734388 0.00280677 0.00696949 0.00497533 0.00497533 2.51792 0 2.27235 0 -2213.34 0.500255 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 1.02576 0.227789 0.333397 0.520132 1.02731 0.547543 0.502429 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 +2870 1.02564 0.227765 0.333377 0.5201 1.02719 0.547538 0.502424 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26 +2890 1.02243 0.227154 0.332855 0.519286 1.02399 0.547401 0.502311 1.72979 0 -2213.31 0.499998 -2212.76 1 -2213.26 +2910 0.963356 0.215807 0.323376 0.504337 0.964997 0.544937 0.500275 1.72976 0 -2213.31 0.499959 -2212.76 1 -2213.26 +2930 0.36698 0.0621231 0.240717 0.339068 0.370777 0.525273 0.486264 1.73106 0 -2213.31 0.499259 -2212.79 1 -2213.27 +2950 0.325241 0.0658099 0.120377 0.174695 0.325454 0.514627 0.506087 1.74593 0 -2213.33 0.498611 -2212.82 1 -2213.32 +2970 0.0833702 0.0131246 0.0364962 0.0514897 0.0875782 0.511304 0.510779 1.75544 0 -2213.34 0.504295 -2212.83 1 -2213.34 +2990 0.0672459 0.0101732 0.0292887 0.0479852 0.0672612 0.510291 0.51028 1.74401 0 -2213.34 0.499509 -2212.83 1 -2213.34 +3010 0.0280737 0.00215786 0.0131924 0.0280737 0.0239316 0.510147 0.510129 1.74333 0 -2213.34 0.499514 -2212.83 1 -2213.34 +3018 0.00859213 0.000860338 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3018 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +3019 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 9.69974 5.72119 0.333397 1.03445 10.0369 3.86161 1.31734 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 +3020 9.69666 5.71904 0.333377 1.0343 10.034 3.86108 1.31682 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76 +3040 9.61772 5.66396 0.332855 1.03045 9.95898 3.84745 1.30333 1.9417 0 -2213.31 0.5 -2209.46 1 -2210.76 +3060 8.2604 4.70104 0.323267 0.95884 8.67957 3.61585 1.07424 1.94241 0 -2213.31 0.500054 -2209.69 1 -2210.77 +3080 2.82078 1.21278 0.237028 0.306129 0.306129 2.5258 0 2.0574 0 -2213.31 0.508181 -2210.96 1 -2210.79 +3100 0.948828 0.346323 0.173671 0.193772 0.193772 2.52607 0 2.21131 0 -2213.32 0.505566 -2211.41 1 -2210.79 +3120 0.407957 0.0602332 0.103631 0.140457 0.140457 2.52346 0 2.2191 0 -2213.33 0.488574 -2211.55 1 -2210.8 +3140 0.364612 0.102646 0.0523422 0.108105 0.108105 2.51928 0 2.23191 0 -2213.34 0.494133 -2211.44 1 -2210.82 +3160 0.137524 0.0697319 0.0405944 0.0516647 0.0516647 2.51879 0 2.2475 0 -2213.34 0.49884 -2211.42 1 -2210.82 +3180 0.121252 0.0666785 0.0256245 0.0323847 0.0323847 2.51829 0 2.25652 0 -2213.34 0.499961 -2211.42 1 -2210.82 +3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3220 0.0858151 0.0472524 0.0212533 0.0268824 0.0268824 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3240 0.085325 0.0469521 0.0212515 0.0268802 0.0268802 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82 +3260 0.0763647 0.0414249 0.0212174 0.0268374 0.0268374 2.51818 0 2.25909 0 -2213.34 0.499928 -2211.42 1 -2210.82 +3280 0.0373586 0.0171503 0.0205115 0.0259547 0.0259547 2.51817 0 2.25968 0 -2213.34 0.499969 -2211.42 1 -2210.82 +3300 0.0525021 0.0291791 0.0112418 0.0143847 0.0143847 2.51801 0 2.26611 0 -2213.34 0.500148 -2211.42 1 -2210.82 +3315 0.00985993 0.00176473 0.00709388 0.00921546 0.00921546 2.51797 0 2.2694 0 -2213.34 0.500243 -2211.42 1 -2210.82 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.993099 0.219189 0.402399 0.299711 0.9931 0.511368 0.52034 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 +2470 0.992973 0.219166 0.402367 0.299693 0.992974 0.511363 0.520335 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3 +2490 0.989735 0.218564 0.401554 0.299221 0.989735 0.511243 0.520204 1.77347 0 -2213.3 0.499999 -2212.78 1 -2213.3 +2510 0.929951 0.207364 0.386757 0.29067 0.929952 0.50909 0.51786 1.77329 0 -2213.3 0.499981 -2212.79 1 -2213.3 +2530 0.311709 0.0591171 0.26832 0.219457 0.311721 0.49341 0.500071 1.77158 0 -2213.3 0.499654 -2212.81 1 -2213.31 +2550 0.329861 0.0581088 0.116527 0.112332 0.329932 0.509482 0.507808 1.75105 0 -2213.33 0.501354 -2212.82 1 -2213.33 +2570 0.0732633 0.0107973 0.0723075 0.0248689 0.0737526 0.509227 0.510943 1.75093 0 -2213.34 0.502102 -2212.83 1 -2213.34 +2590 0.0537146 0.00771337 0.0204217 0.0153441 0.0537728 0.510146 0.510177 1.74063 0 -2213.34 0.498757 -2212.83 1 -2213.34 +2610 0.0165171 0.0013944 0.00731874 0.00722755 0.0165147 0.510092 0.510095 1.74163 0 -2213.34 0.499642 -2212.83 1 -2213.34 +2620 0.00850767 0.00125433 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2620 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +2621 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 1.06077 0.264354 0.402399 0.530036 1.06107 0.538798 0.471977 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 +2720 1.06064 0.264327 0.402367 0.530007 1.06094 0.538793 0.471973 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23 +2740 1.05725 0.263625 0.401554 0.529264 1.05755 0.538653 0.47185 1.76905 0 -2213.3 0.500004 -2212.76 1 -2213.23 +2760 0.994796 0.250596 0.386764 0.515813 0.99511 0.536133 0.469656 1.76872 0 -2213.3 0.500086 -2212.76 1 -2213.23 +2780 0.404941 0.0701096 0.268704 0.404941 0.370314 0.516704 0.455927 1.76436 0 -2213.3 0.501563 -2212.78 1 -2213.24 +2800 0.337868 0.0612732 0.107069 0.176834 0.33791 0.515031 0.499538 1.75826 0 -2213.33 0.504663 -2212.82 1 -2213.32 +2820 0.0855987 0.0138592 0.0699199 0.0737132 0.0872703 0.51004 0.510006 1.76565 0 -2213.34 0.501259 -2212.83 1 -2213.34 +2840 0.0807166 0.011249 0.0360377 0.0510637 0.0808097 0.510304 0.510123 1.74392 0 -2213.34 0.500983 -2212.83 1 -2213.34 +2860 0.0153061 0.00168927 0.0106301 0.0153061 0.0154766 0.510175 0.510069 1.74465 0 -2213.34 0.500234 -2212.83 1 -2213.34 +2874 0.00846157 0.000819038 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2874 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +2875 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2950 1.01375 0.227712 0.402399 0.410783 1.01377 0.519697 0.490944 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 +2970 1.01362 0.227687 0.402367 0.410747 1.01364 0.519693 0.490939 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27 +2990 1.0103 0.227052 0.401554 0.409841 1.01032 0.519567 0.490814 1.82458 0 -2213.3 0.500003 -2212.78 1 -2213.27 +3010 0.949127 0.215248 0.386756 0.393552 0.949146 0.517305 0.48857 1.82413 0 -2213.3 0.500056 -2212.78 1 -2213.27 +3030 0.326309 0.061663 0.268408 0.297216 0.326309 0.500699 0.472314 1.81726 0 -2213.3 0.501038 -2212.8 1 -2213.27 +3050 0.332946 0.0600054 0.114537 0.162865 0.334055 0.510685 0.500574 1.75605 0 -2213.33 0.50719 -2212.82 1 -2213.32 +3070 0.0722203 0.0108067 0.0711354 0.0293276 0.0731129 0.509283 0.510779 1.75008 0 -2213.34 0.501912 -2212.83 1 -2213.34 +3090 0.060973 0.00929441 0.024278 0.0415372 0.0610094 0.510177 0.510156 1.74196 0 -2213.34 0.498623 -2212.83 1 -2213.34 +3110 0.0251508 0.00200643 0.00825568 0.0251508 0.0201461 0.5101 0.510081 1.7422 0 -2213.34 0.49985 -2212.83 1 -2213.34 +3117 0.0086436 0.000986795 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3117 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34 +3118 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34